diff --git a/0K/text/rot_0.txt b/0K/text/rot_0.txt index e16f8a21745923f245ce1841bb0daab48c3fa746..8db656cf4c6df5d1303ca37d0a4e7376c82b941f 100644 --- a/0K/text/rot_0.txt +++ b/0K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (25.37, 25.37, 32.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.27, 0.96) - Axis 2: (-0.47, 0.85, 0.23) - Axis 3: (0.88, 0.45, 0.14) + Axis 1: (0.71, -0.71, 0.00) + Axis 2: (-0.63, -0.63, 0.46) + Axis 3: (-0.32, -0.32, -0.89) Rotation applied: x=0°, y=0°, z=0°. diff --git a/0K/text/rot_1.txt b/0K/text/rot_1.txt index 944f14c1f2eec5199c6089accaf46e447e9b5d30..95778251efda500e35de459a4baa5db0be71fb7b 100644 --- a/0K/text/rot_1.txt +++ b/0K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-59.41, 11.20, 67.63) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-26.92, 6.89, 39.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.16, 0.91) - Axis 2: (0.63, 0.77, -0.14) - Axis 3: (0.67, -0.62, -0.40) + Axis 1: (0.45, 0.88, 0.16) + Axis 2: (0.85, -0.48, 0.23) + Axis 3: (0.27, 0.03, -0.96) Rotation applied: x=3.5°, y=-16.2°, z=108.3°. diff --git a/0K/text/rot_10.txt b/0K/text/rot_10.txt index 6effce2921e1901a1f5608e890034cd3e25e97bf..7790eeb218dec420a9fc38c11127247ee6da0600 100644 --- a/0K/text/rot_10.txt +++ b/0K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-2.27, -32.82, 84.53) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-1.67, -22.68, 42.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.90, 0.07) - Axis 2: (-0.71, 0.39, 0.58) - Axis 3: (0.55, -0.21, 0.81) + Axis 1: (0.75, -0.59, -0.29) + Axis 2: (0.60, 0.44, 0.67) + Axis 3: (-0.27, -0.67, 0.69) Rotation applied: x=70.0°, y=-26.1°, z=-23.4°. diff --git a/0K/text/rot_100.txt b/0K/text/rot_100.txt index bffb225e08f9c47b4f8a1c7a628c0090ffc30835..adfecc346ff38530a38ad2527671d75e4ae21d27 100644 --- a/0K/text/rot_100.txt +++ b/0K/text/rot_100.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (19.63, -45.45, 76.00) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (12.43, -19.08, 42.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.43, -0.55) - Axis 2: (-0.58, 0.80, 0.13) - Axis 3: (-0.38, -0.41, 0.83) + Axis 1: (-0.53, 0.70, 0.47) + Axis 2: (-0.66, -0.69, 0.29) + Axis 3: (-0.53, 0.16, -0.83) Rotation applied: x=10.8°, y=-51.6°, z=179.2°. diff --git a/0K/text/rot_101.txt b/0K/text/rot_101.txt index 328e35f33f4a04988a5ffe0650dd675da09e9bbd..b6a712a9e170bc9532f8e6f692cd6b5a92cc77b1 100644 --- a/0K/text/rot_101.txt +++ b/0K/text/rot_101.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-5.42, -76.17, -48.96) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.44, -40.69, -24.30) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.61, 0.29) - Axis 2: (-0.67, 0.70, -0.24) - Axis 3: (0.06, 0.37, 0.93) + Axis 1: (0.78, -0.43, 0.46) + Axis 2: (-0.50, 0.01, 0.87) + Axis 3: (-0.38, -0.90, -0.21) Rotation applied: x=-54.1°, y=69.0°, z=178.7°. diff --git a/0K/text/rot_102.txt b/0K/text/rot_102.txt index d4141b921912c8a0110ca18ca39e730a74c16322..4346f0b7be9571ff1942dfdd7c1d0ed522156b19 100644 --- a/0K/text/rot_102.txt +++ b/0K/text/rot_102.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-13.63, 28.34, -85.08) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.88, 20.10, -42.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.76, -0.07) - Axis 2: (0.62, 0.57, 0.54) - Axis 3: (-0.45, -0.31, 0.84) + Axis 1: (0.60, 0.77, 0.24) + Axis 2: (-0.66, 0.31, 0.68) + Axis 3: (-0.45, 0.56, -0.69) Rotation applied: x=-110.2°, y=29.1°, z=37.5°. diff --git a/0K/text/rot_103.txt b/0K/text/rot_103.txt index 4ca2ba0c0d0de6ae1a02875a37a97329f6f00c49..262fbcafb9e2db85b92d35ad133707fedf450676 100644 --- a/0K/text/rot_103.txt +++ b/0K/text/rot_103.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-31.17, -13.40, 84.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.33, -3.51, 46.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.18, -0.71) - Axis 2: (-0.04, -0.96, 0.28) - Axis 3: (-0.73, 0.22, 0.65) + Axis 1: (0.06, -1.00, -0.06) + Axis 2: (0.99, 0.06, -0.10) + Axis 3: (0.10, -0.05, 0.99) Rotation applied: x=22.3°, y=-25.3°, z=134.3°. diff --git a/0K/text/rot_104.txt b/0K/text/rot_104.txt index 00bea5b94aaea6a8e98339cfc9c001e9d202ff26..832667b1d54b93bd2452a24ba7de704bcd1324de 100644 --- a/0K/text/rot_104.txt +++ b/0K/text/rot_104.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-44.19, 69.96, 37.16) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-25.97, 37.83, 14.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.67, -0.67) - Axis 2: (-0.59, -0.69, -0.42) - Axis 3: (0.74, -0.26, -0.61) + Axis 1: (0.83, 0.45, 0.32) + Axis 2: (-0.30, -0.12, 0.95) + Axis 3: (-0.46, 0.89, -0.04) Rotation applied: x=120.1°, y=-20.8°, z=-173.6°. diff --git a/0K/text/rot_105.txt b/0K/text/rot_105.txt index 09b70c1f1c104a3216d1396465e00d5e8ceb009c..67f56ca946763ac2f2d6becba1db1a028a1c7abe 100644 --- a/0K/text/rot_105.txt +++ b/0K/text/rot_105.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-84.73, -12.92, 29.69) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-42.57, -8.71, 20.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.67, 0.74) - Axis 2: (0.56, 0.59, 0.58) - Axis 3: (0.82, -0.45, -0.34) + Axis 1: (-0.26, -0.57, -0.78) + Axis 2: (0.68, -0.69, 0.27) + Axis 3: (-0.69, -0.46, 0.56) Rotation applied: x=-40.7°, y=-34.3°, z=124.0°. diff --git a/0K/text/rot_106.txt b/0K/text/rot_106.txt index 0e779e48a8349a3f4a1c5b93935e5f88ca1bc54b..d1364c69c7af0782edc525ce58e162785660ad5f 100644 --- a/0K/text/rot_106.txt +++ b/0K/text/rot_106.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-39.29, -61.06, 54.36) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-25.93, -30.20, 27.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.26, 0.28) - Axis 2: (0.30, 0.03, 0.95) - Axis 3: (-0.24, -0.97, 0.11) + Axis 1: (0.52, 0.28, 0.81) + Axis 2: (-0.43, 0.90, -0.04) + Axis 3: (0.74, 0.33, -0.59) Rotation applied: x=57.3°, y=20.9°, z=-111.1°. diff --git a/0K/text/rot_107.txt b/0K/text/rot_107.txt index b58cf16e76fd3bb65b4e56b4769c26e7d492c856..48de0bfd9a1e56d782c41ed63f32acaa9d2674af 100644 --- a/0K/text/rot_107.txt +++ b/0K/text/rot_107.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-65.86, -16.23, 60.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-35.33, -2.85, 32.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.75, 0.65) - Axis 2: (-0.26, 0.61, -0.75) - Axis 3: (0.96, 0.27, -0.11) + Axis 1: (-0.56, 0.62, -0.55) + Axis 2: (0.62, 0.75, 0.21) + Axis 3: (-0.55, 0.22, 0.81) Rotation applied: x=32.4°, y=15.3°, z=177.7°. diff --git a/0K/text/rot_108.txt b/0K/text/rot_108.txt index f806834f6db75049dfb5006714205fd86cf6f96b..05712696440baaa9615a05342ba0188163f1cc0a 100644 --- a/0K/text/rot_108.txt +++ b/0K/text/rot_108.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (19.13, 81.81, -34.19) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (14.76, 40.90, -20.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.11, 0.24) - Axis 2: (0.08, 0.73, 0.68) - Axis 3: (-0.25, 0.68, -0.69) + Axis 1: (-0.02, 0.46, 0.89) + Axis 2: (0.78, -0.55, 0.30) + Axis 3: (0.63, 0.70, -0.35) Rotation applied: x=117.4°, y=68.1°, z=137.7°. diff --git a/0K/text/rot_109.txt b/0K/text/rot_109.txt index 19d7d8b1de9c15b5da86740688b15e184c157402..f59facb3f495acc52048371a4832311248373879 100644 --- a/0K/text/rot_109.txt +++ b/0K/text/rot_109.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (7.28, 23.19, 87.39) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-0.77, 15.70, 45.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.88, 0.21) - Axis 2: (0.89, 0.36, 0.26) - Axis 3: (-0.16, -0.30, 0.94) + Axis 1: (-0.96, -0.27, 0.08) + Axis 2: (0.26, -0.73, 0.63) + Axis 3: (-0.12, 0.63, 0.77) Rotation applied: x=56.4°, y=-44.7°, z=-141.0°. diff --git a/0K/text/rot_11.txt b/0K/text/rot_11.txt index c532491e100c2b4a8187f455bf43a7819ac66dba..50c85137b94718951d33bc8c5837787b51bedcde 100644 --- a/0K/text/rot_11.txt +++ b/0K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (72.56, 9.83, -53.53) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (37.71, 10.94, -27.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.88, 0.47) - Axis 2: (0.06, 0.47, 0.88) - Axis 3: (1.00, -0.05, -0.04) + Axis 1: (0.37, 0.58, 0.73) + Axis 2: (0.75, -0.65, 0.14) + Axis 3: (0.55, 0.49, -0.67) Rotation applied: x=-135.8°, y=-22.6°, z=10.1°. diff --git a/0K/text/rot_110.txt b/0K/text/rot_110.txt index bfcc82d7ecdebf01f35e7bcfe486815fb32c2a4c..66aa3b1c403b06733ca93eef22dfe877f76914dd 100644 --- a/0K/text/rot_110.txt +++ b/0K/text/rot_110.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-83.19, 12.96, -33.75) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-43.02, 2.41, -21.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.36, 0.93) - Axis 2: (-0.18, 0.93, -0.34) - Axis 3: (0.98, 0.13, -0.17) + Axis 1: (0.15, 0.97, -0.20) + Axis 2: (0.71, -0.25, -0.66) + Axis 3: (-0.68, -0.04, -0.73) Rotation applied: x=177.9°, y=-18.5°, z=-145.2°. diff --git a/0K/text/rot_111.txt b/0K/text/rot_111.txt index d2be4cc79e314354542fabeea70c163a96fbfa2b..9625fa13b9c02c61f24e7fa2dc49e9de57e68b2d 100644 --- a/0K/text/rot_111.txt +++ b/0K/text/rot_111.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-45.10, -8.48, 78.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-23.63, 1.29, 41.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.77, -0.62) - Axis 2: (0.43, -0.61, 0.67) - Axis 3: (0.89, 0.18, -0.41) + Axis 1: (0.65, -0.66, 0.39) + Axis 2: (-0.72, -0.70, 0.03) + Axis 3: (-0.25, 0.29, 0.92) Rotation applied: x=36.1°, y=-2.4°, z=173.0°. diff --git a/0K/text/rot_112.txt b/0K/text/rot_112.txt index 317ac6ac74545bac0d616d3ffec7dab079bb115a..f4c2cb8b1ab60d6a2c6bec09e532abd50601f60c 100644 --- a/0K/text/rot_112.txt +++ b/0K/text/rot_112.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-29.79, 72.53, -45.60) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-15.24, 35.27, -29.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.01, 0.96) - Axis 2: (0.53, 0.84, 0.16) - Axis 3: (0.80, -0.55, 0.23) + Axis 1: (-0.69, -0.61, -0.39) + Axis 2: (-0.72, 0.53, 0.44) + Axis 3: (0.06, -0.58, 0.81) Rotation applied: x=162.9°, y=15.1°, z=174.7°. diff --git a/0K/text/rot_113.txt b/0K/text/rot_113.txt index 3400e3773ebe9ef2ea8d76605790648a23ed11d7..3e3c2616b63d55ae33ae7c24192852344d403b78 100644 --- a/0K/text/rot_113.txt +++ b/0K/text/rot_113.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-21.13, -44.15, 76.37) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-11.05, -18.25, 43.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, 0.49, 0.83) - Axis 2: (-0.62, 0.75, -0.24) - Axis 3: (0.73, 0.45, -0.51) + Axis 1: (-0.76, 0.65, 0.08) + Axis 2: (0.65, 0.75, 0.09) + Axis 3: (0.00, -0.12, 0.99) Rotation applied: x=12.9°, y=-18.9°, z=-176.8°. diff --git a/0K/text/rot_114.txt b/0K/text/rot_114.txt index 6e45013cf11654458ead264b38c6f476de46abd1..59bf0c029034577012df235bd2c2b11bf8864e39 100644 --- a/0K/text/rot_114.txt +++ b/0K/text/rot_114.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-69.70, -57.61, 7.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-38.26, -29.16, -1.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.19, -0.65) - Axis 2: (0.62, -0.19, -0.76) - Axis 3: (0.26, 0.96, -0.02) + Axis 1: (-0.37, 0.43, 0.82) + Axis 2: (-0.17, 0.84, -0.52) + Axis 3: (0.91, 0.33, 0.24) Rotation applied: x=118.2°, y=19.5°, z=-85.8°. diff --git a/0K/text/rot_115.txt b/0K/text/rot_115.txt index 1d01c7d513f5ba15f83ce388b9399d125c798a30..3ae70ce89b3670e063df2f88cb9a387de19dfab2 100644 --- a/0K/text/rot_115.txt +++ b/0K/text/rot_115.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (46.31, 66.02, -41.52) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (29.24, 31.60, -21.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.02, -0.19) - Axis 2: (-0.06, 0.90, 0.44) - Axis 3: (0.18, 0.44, -0.88) + Axis 1: (-0.29, 0.71, 0.65) + Axis 2: (-0.48, 0.48, -0.74) + Axis 3: (0.83, 0.52, -0.20) Rotation applied: x=-23.3°, y=79.8°, z=-9.5°. diff --git a/0K/text/rot_116.txt b/0K/text/rot_116.txt index c707859f10415ff67cd731a3bcdb26f0b5ea603f..fdfac3f152788afb56dbec03e4264b23031edd77 100644 --- a/0K/text/rot_116.txt +++ b/0K/text/rot_116.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (32.30, 51.09, -67.64) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (15.00, 31.68, -32.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.88, -0.09) - Axis 2: (-0.32, -0.26, -0.91) - Axis 3: (0.83, 0.39, -0.40) + Axis 1: (-0.47, -0.52, -0.71) + Axis 2: (-0.88, 0.27, 0.38) + Axis 3: (0.00, -0.81, 0.59) Rotation applied: x=-110.4°, y=-4.3°, z=27.4°. diff --git a/0K/text/rot_117.txt b/0K/text/rot_117.txt index cef992a88a728127c4cee13ec5380eb5c07c5db4..98280bb8b32c2625478911285289c21fef667501 100644 --- a/0K/text/rot_117.txt +++ b/0K/text/rot_117.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (29.46, -26.87, 81.47) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (18.70, -9.32, 43.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.42, -0.26) - Axis 2: (-0.43, 0.90, -0.01) - Axis 3: (-0.24, -0.10, 0.96) + Axis 1: (0.32, -0.89, -0.33) + Axis 2: (0.67, 0.46, -0.59) + Axis 3: (0.67, -0.03, 0.74) Rotation applied: x=44.0°, y=-57.2°, z=142.4°. diff --git a/0K/text/rot_118.txt b/0K/text/rot_118.txt index 3f2ba2ffb6f5da3d02fe738e04e24aafe46eba23..4e2de1f516e35fc3e292c6064d9e85f05e3b4cc9 100644 --- a/0K/text/rot_118.txt +++ b/0K/text/rot_118.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-78.91, 30.68, 32.54) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-41.22, 12.40, 21.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.66, 0.59) - Axis 2: (-0.76, -0.03, -0.65) - Axis 3: (-0.45, 0.75, 0.49) + Axis 1: (-0.49, -0.14, -0.86) + Axis 2: (0.16, -0.98, 0.07) + Axis 3: (0.86, 0.10, -0.51) Rotation applied: x=-45.3°, y=-46.6°, z=92.4°. diff --git a/0K/text/rot_119.txt b/0K/text/rot_119.txt index dd2b30e9c838e2ab3d45f31a05275361d6617c82..d774092a43816467f8578f52c9ace35b1082e9bb 100644 --- a/0K/text/rot_119.txt +++ b/0K/text/rot_119.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (32.17, -57.12, 62.69) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (20.81, -26.09, 34.69) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.20, -0.28) - Axis 2: (-0.29, 0.89, 0.35) - Axis 3: (-0.17, -0.41, 0.89) + Axis 1: (-0.16, 0.74, 0.65) + Axis 2: (0.67, 0.57, -0.47) + Axis 3: (0.72, -0.36, 0.59) Rotation applied: x=5.1°, y=-72.0°, z=170.7°. diff --git a/0K/text/rot_12.txt b/0K/text/rot_12.txt index 31383b13e6592725070733ea6ddb6d07624d9219..b86c71e7c644986ea6f7db3b07db9c088189c566 100644 --- a/0K/text/rot_12.txt +++ b/0K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (12.79, 59.80, 66.99) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.18, 35.55, 31.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.75, 0.25) - Axis 2: (-0.65, 0.29, -0.70) - Axis 3: (-0.46, 0.59, 0.66) + Axis 1: (0.63, -0.59, 0.50) + Axis 2: (0.64, 0.04, -0.76) + Axis 3: (-0.43, -0.81, -0.41) Rotation applied: x=89.3°, y=-14.9°, z=137.6°. diff --git a/0K/text/rot_120.txt b/0K/text/rot_120.txt index d3532fad05f2d3d579f57c89e8c3585adab6c94b..e1eef6366e1dd757cbe8a98b2e81089c5ca88bb1 100644 --- a/0K/text/rot_120.txt +++ b/0K/text/rot_120.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (29.21, 6.10, -85.66) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (18.57, -1.58, -44.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.47, 0.16) - Axis 2: (0.43, 0.87, -0.23) - Axis 3: (0.25, 0.14, 0.96) + Axis 1: (-0.32, -0.94, -0.10) + Axis 2: (0.67, -0.30, 0.68) + Axis 3: (-0.67, 0.15, 0.73) Rotation applied: x=-119.6°, y=47.2°, z=-129.3°. diff --git a/0K/text/rot_121.txt b/0K/text/rot_121.txt index dc1070363341e1cc999f2b5eac5dc207b341e69c..fe26e09d92b2cbc26ef20513c684153ae43db00d 100644 --- a/0K/text/rot_121.txt +++ b/0K/text/rot_121.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-4.51, 83.74, 34.57) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (2.53, 45.52, 15.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.46, -0.04) - Axis 2: (-0.06, 0.04, 1.00) - Axis 3: (-0.46, 0.89, -0.06) + Axis 1: (-0.08, -0.32, 0.95) + Axis 2: (0.91, -0.41, -0.06) + Axis 3: (0.40, 0.86, 0.32) Rotation applied: x=72.5°, y=31.7°, z=117.1°. diff --git a/0K/text/rot_122.txt b/0K/text/rot_122.txt index c681e7479b26be82a0ef028a68b4edb3bbf6b449..5e77689bf57a98977fa6e9ffef0192540328f5bd 100644 --- a/0K/text/rot_122.txt +++ b/0K/text/rot_122.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (72.45, -34.62, 42.20) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (39.44, -21.34, 17.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.30, -0.88, -0.38) - Axis 2: (-0.20, -0.45, 0.87) - Axis 3: (0.93, 0.19, 0.31) + Axis 1: (0.52, 0.32, -0.79) + Axis 2: (-0.51, -0.63, -0.59) + Axis 3: (0.68, -0.71, 0.16) Rotation applied: x=97.2°, y=7.8°, z=22.9°. diff --git a/0K/text/rot_123.txt b/0K/text/rot_123.txt index 4628ca7b7cebc354d09ff66df84b84ce77bc9b58..9b06fb4d92706498fd67454f488ae157cd512bac 100644 --- a/0K/text/rot_123.txt +++ b/0K/text/rot_123.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-74.94, 28.25, 42.58) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-40.18, 19.04, 18.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.95, -0.19) - Axis 2: (-0.13, -0.23, -0.97) - Axis 3: (0.96, 0.20, -0.17) + Axis 1: (0.45, 0.10, 0.88) + Axis 2: (-0.59, -0.71, 0.38) + Axis 3: (-0.67, 0.69, 0.26) Rotation applied: x=86.5°, y=17.4°, z=-162.1°. diff --git a/0K/text/rot_124.txt b/0K/text/rot_124.txt index 5b92559d7470e921d5076a19a0d4e3390d48d88b..3452b8602c6f3edb01fa9307f920515be353fb68 100644 --- a/0K/text/rot_124.txt +++ b/0K/text/rot_124.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-6.13, -71.34, 55.69) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.94, -37.87, 28.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.13, 0.38) - Axis 2: (-0.36, -0.16, -0.92) - Axis 3: (-0.18, 0.98, -0.10) + Axis 1: (0.44, 0.47, 0.77) + Axis 2: (0.75, -0.66, -0.03) + Axis 3: (0.49, 0.59, -0.64) Rotation applied: x=51.2°, y=20.7°, z=-89.7°. diff --git a/0K/text/rot_125.txt b/0K/text/rot_125.txt index 71cde91adcadba2591b83551aa30ee00d1754ee1..14593aa80ba3f18ad3cb561fb392c3ad421e19fd 100644 --- a/0K/text/rot_125.txt +++ b/0K/text/rot_125.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (34.11, 14.63, 82.77) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (14.01, 11.85, 44.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, 0.91, 0.36) - Axis 2: (0.98, 0.21, 0.02) - Axis 3: (0.06, -0.35, 0.93) + Axis 1: (-0.93, -0.14, 0.33) + Axis 2: (0.30, -0.81, 0.51) + Axis 3: (0.20, 0.57, 0.80) Rotation applied: x=35.8°, y=-54.2°, z=-134.2°. diff --git a/0K/text/rot_126.txt b/0K/text/rot_126.txt index fe1bfa4d9866460b04eae6fc271e05b5e290c744..fb60de98f3d97368d533a4131909bf40f90c68c7 100644 --- a/0K/text/rot_126.txt +++ b/0K/text/rot_126.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-3.35, 70.80, -56.60) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-7.36, 36.18, -30.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.07, -0.68) - Axis 2: (-0.68, 0.02, 0.73) - Axis 3: (0.04, -1.00, 0.06) + Axis 1: (-0.78, 0.31, 0.55) + Axis 2: (0.52, 0.81, 0.27) + Axis 3: (-0.36, 0.49, -0.79) Rotation applied: x=-150.3°, y=-17.6°, z=111.1°. diff --git a/0K/text/rot_127.txt b/0K/text/rot_127.txt index c7f7fc7d673169350f8c82298f9590ec901abc37..8db427a1a5fb927eece9a1dab8da4cac226e4c9a 100644 --- a/0K/text/rot_127.txt +++ b/0K/text/rot_127.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (36.23, 67.39, -48.72) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (24.08, 32.58, -25.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.03, -0.04) - Axis 2: (-0.05, 0.90, 0.43) - Axis 3: (-0.03, -0.43, 0.90) + Axis 1: (-0.23, 0.70, 0.67) + Axis 2: (-0.60, 0.44, -0.67) + Axis 3: (0.77, 0.56, -0.32) Rotation applied: x=-69.6°, y=87.0°, z=-52.7°. diff --git a/0K/text/rot_128.txt b/0K/text/rot_128.txt index 470ce073451bc914ad89f6e8ca7e6d80134a284d..6be5e6f64b489691eaf328eeda02e5059438356d 100644 --- a/0K/text/rot_128.txt +++ b/0K/text/rot_128.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (1.42, 88.78, -18.55) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-0.82, 47.94, -4.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, 0.54, 0.62) - Axis 2: (0.57, -0.27, 0.77) - Axis 3: (0.59, 0.79, -0.15) + Axis 1: (0.61, 0.08, 0.79) + Axis 2: (-0.73, -0.32, 0.60) + Axis 3: (-0.30, 0.95, 0.13) Rotation applied: x=-66.0°, y=-12.7°, z=35.2°. diff --git a/0K/text/rot_129.txt b/0K/text/rot_129.txt index 7dff5c55ca6eb3a430e0300a247643bd6a5be9fd..1e117c46b95fbf582b23be74972746abec9d2ad9 100644 --- a/0K/text/rot_129.txt +++ b/0K/text/rot_129.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (8.97, 85.05, -30.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (0.42, 43.91, -19.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.13, -0.93) - Axis 2: (-0.92, -0.24, 0.31) - Axis 3: (0.18, -0.96, -0.20) + Axis 1: (-0.98, 0.09, 0.19) + Axis 2: (0.20, 0.70, 0.69) + Axis 3: (-0.07, 0.71, -0.70) Rotation applied: x=175.6°, y=-19.7°, z=128.7°. diff --git a/0K/text/rot_13.txt b/0K/text/rot_13.txt index 82b5c28bde189477fb3acbf87cfee9e2bfdf2223..5bf9c65a91a3cc7232c732e1b7af4e58d8d5bda7 100644 --- a/0K/text/rot_13.txt +++ b/0K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (40.57, -81.03, 3.90) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.23, -45.22, 2.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, -0.68, 0.50) - Axis 2: (-0.73, 0.07, -0.68) - Axis 3: (-0.43, 0.73, 0.54) + Axis 1: (-0.65, -0.28, -0.71) + Axis 2: (-0.76, 0.15, 0.64) + Axis 3: (0.07, -0.95, 0.31) Rotation applied: x=19.6°, y=53.1°, z=-86.1°. diff --git a/0K/text/rot_130.txt b/0K/text/rot_130.txt index 8457b61d51fc82919e37c505e95c14fba1603721..9e7c83dcc5bff424a0e4188294de39a1fbf91889 100644 --- a/0K/text/rot_130.txt +++ b/0K/text/rot_130.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-81.51, 35.55, -17.91) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-43.94, 19.29, -3.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.09, 0.76) - Axis 2: (-0.59, -0.57, -0.58) - Axis 3: (-0.48, 0.82, -0.31) + Axis 1: (0.29, 0.76, 0.58) + Axis 2: (-0.05, 0.61, -0.79) + Axis 3: (0.96, -0.19, -0.22) Rotation applied: x=-56.3°, y=0.9°, z=98.1°. diff --git a/0K/text/rot_131.txt b/0K/text/rot_131.txt index 3a9304ef3e48d20054350dfeb13713da6000a6ff..3f8acd56848c6caad5945e24bb40b91308cd70b1 100644 --- a/0K/text/rot_131.txt +++ b/0K/text/rot_131.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-71.89, -55.21, 3.28) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-41.41, -24.52, 1.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.46, 0.29) - Axis 2: (-0.04, -0.59, 0.81) - Axis 3: (0.54, 0.67, 0.51) + Axis 1: (-0.28, 0.43, -0.86) + Axis 2: (0.09, -0.88, -0.47) + Axis 3: (0.96, 0.21, -0.20) Rotation applied: x=43.8°, y=56.7°, z=-144.7°. diff --git a/0K/text/rot_132.txt b/0K/text/rot_132.txt index 10633467f0d08af8c594ed4bea143f52bfd8c4cc..31c5d288f9b7b14deab20c6e9506d336662b31aa 100644 --- a/0K/text/rot_132.txt +++ b/0K/text/rot_132.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-6.10, 55.98, 71.11) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (0.42, 33.19, 34.86) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.62, -0.09) - Axis 2: (0.23, -0.42, 0.88) - Axis 3: (-0.58, 0.67, 0.47) + Axis 1: (0.25, -0.70, 0.67) + Axis 2: (0.90, -0.08, -0.43) + Axis 3: (0.35, 0.71, 0.61) Rotation applied: x=69.6°, y=0.3°, z=129.0°. diff --git a/0K/text/rot_133.txt b/0K/text/rot_133.txt index e51c6753ae3c0f0230ab40bc227db514756a44ab..d3ebc8dc248c88e6c6aad305caeb0069a7b61a03 100644 --- a/0K/text/rot_133.txt +++ b/0K/text/rot_133.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-64.21, -10.98, 63.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-30.11, -8.83, 36.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.80, -0.59) - Axis 2: (0.85, 0.41, 0.33) - Axis 3: (0.51, -0.45, -0.74) + Axis 1: (0.67, 0.38, 0.64) + Axis 2: (0.60, -0.78, -0.16) + Axis 3: (-0.44, -0.50, 0.75) Rotation applied: x=-10.3°, y=-53.2°, z=94.6°. diff --git a/0K/text/rot_134.txt b/0K/text/rot_134.txt index 1a594e366eb9cd4f9cba0e2f49f86d63da4090e0..ff800b329111fb25dcd098a0b1bf7c32074692ee 100644 --- a/0K/text/rot_134.txt +++ b/0K/text/rot_134.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-11.41, 22.92, -87.02) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.90, 7.13, -46.77) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.78, 0.60) - Axis 2: (0.85, 0.20, -0.49) - Axis 3: (-0.51, 0.59, -0.63) + Axis 1: (-0.97, -0.15, 0.16) + Axis 2: (-0.18, 0.97, -0.19) + Axis 3: (-0.13, -0.21, -0.97) Rotation applied: x=-144.9°, y=18.4°, z=153.0°. diff --git a/0K/text/rot_135.txt b/0K/text/rot_135.txt index 6eddb9fcd6a30b930691a88c8a6823b2504dc8a1..c25b466ee4d5a96533a30e31a6df5711f7600ab7 100644 --- a/0K/text/rot_135.txt +++ b/0K/text/rot_135.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (87.15, -19.42, 16.00) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (47.31, -4.67, 7.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.65, 0.41) - Axis 2: (-0.38, 0.73, 0.57) - Axis 3: (-0.67, 0.21, -0.71) + Axis 1: (-0.04, 0.73, 0.68) + Axis 2: (-0.18, 0.66, -0.73) + Axis 3: (0.98, 0.15, -0.11) Rotation applied: x=-172.0°, y=-64.3°, z=20.1°. diff --git a/0K/text/rot_136.txt b/0K/text/rot_136.txt index 6d21172ebcbc4b6ed1ade9dd46dfb9d86da71262..b8619c439905e2f33d58e887729a0911b5e18402 100644 --- a/0K/text/rot_136.txt +++ b/0K/text/rot_136.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (63.88, -60.16, 22.99) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (30.75, -32.91, 16.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.18, 0.98) - Axis 2: (0.93, 0.37, 0.03) - Axis 3: (-0.37, 0.91, 0.18) + Axis 1: (0.75, 0.65, -0.09) + Axis 2: (-0.39, 0.55, 0.74) + Axis 3: (-0.54, 0.52, -0.66) Rotation applied: x=-18.9°, y=10.9°, z=-96.7°. diff --git a/0K/text/rot_137.txt b/0K/text/rot_137.txt index 05d09231f4945ed4c1b69757548cc2efcea40322..d125108ba09e4bc9f694b122f0842ba97193e3ab 100644 --- a/0K/text/rot_137.txt +++ b/0K/text/rot_137.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (11.89, -56.26, 70.15) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (10.55, -32.30, 34.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.86, 0.25) - Axis 2: (0.82, 0.50, -0.28) - Axis 3: (0.37, -0.09, 0.93) + Axis 1: (0.96, 0.29, -0.03) + Axis 2: (-0.09, 0.40, 0.91) + Axis 3: (0.27, -0.87, 0.41) Rotation applied: x=94.2°, y=-43.4°, z=13.6°. diff --git a/0K/text/rot_138.txt b/0K/text/rot_138.txt index 87012f98d569873fa4043eeac46ceffb40627a28..97efaac8084654a9f87431c1b853586aa0724346 100644 --- a/0K/text/rot_138.txt +++ b/0K/text/rot_138.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (15.95, 13.44, 88.28) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (3.14, 4.98, 47.77) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.09, 0.55) - Axis 2: (0.25, 0.94, 0.24) - Axis 3: (-0.49, 0.34, -0.80) + Axis 1: (-0.24, -0.96, 0.12) + Axis 2: (0.93, -0.19, 0.32) + Axis 3: (-0.28, 0.18, 0.94) Rotation applied: x=31.5°, y=-36.0°, z=-66.5°. diff --git a/0K/text/rot_139.txt b/0K/text/rot_139.txt index 39c6f0f8a04d9eb9c03ebda2c7459d2a6b9d1822..302dfbb1469201359854647da76ccfaf56851f08 100644 --- a/0K/text/rot_139.txt +++ b/0K/text/rot_139.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-26.27, 28.27, 82.09) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.73, 20.38, 41.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.89, -0.26) - Axis 2: (0.48, -0.43, 0.76) - Axis 3: (0.79, -0.17, -0.59) + Axis 1: (-0.62, 0.61, -0.49) + Axis 2: (0.78, 0.47, -0.40) + Axis 3: (0.02, 0.63, 0.77) Rotation applied: x=59.4°, y=-9.1°, z=159.7°. diff --git a/0K/text/rot_14.txt b/0K/text/rot_14.txt index 44ff61f8666884fd4b437294df447829f7b43de9..f10f165d03416132f4faec5669df724721751b78 100644 --- a/0K/text/rot_14.txt +++ b/0K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (61.98, 13.15, -64.91) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (34.46, 1.45, -33.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.63, -0.06) - Axis 2: (0.62, 0.77, 0.16) - Axis 3: (-0.14, -0.09, 0.99) + Axis 1: (-0.40, -0.80, -0.44) + Axis 2: (0.28, -0.56, 0.78) + Axis 3: (0.87, -0.18, -0.45) Rotation applied: x=-97.9°, y=71.1°, z=-122.4°. diff --git a/0K/text/rot_140.txt b/0K/text/rot_140.txt index a4778c07d206d1c5569c911c9a9dbf072d113e32..343f4931be941d7ab3819e08175f7fb858c19e6c 100644 --- a/0K/text/rot_140.txt +++ b/0K/text/rot_140.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (5.67, -37.21, -82.53) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (0.18, -24.30, -41.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 1.00, -0.01) - Axis 2: (0.93, -0.07, -0.37) - Axis 3: (-0.37, 0.02, -0.93) + Axis 1: (-0.99, -0.11, 0.06) + Axis 2: (0.12, -0.62, 0.78) + Axis 3: (-0.05, 0.78, 0.63) Rotation applied: x=-105.4°, y=40.4°, z=175.5°. diff --git a/0K/text/rot_141.txt b/0K/text/rot_141.txt index f176cb11d5fd63921c061636eefb5a2360db922f..b5385dddd467b5ef24bdb3af317a1bc9781fc607 100644 --- a/0K/text/rot_141.txt +++ b/0K/text/rot_141.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (18.52, 1.28, -88.79) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (15.38, 1.47, -45.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.48, 0.22) - Axis 2: (-0.52, 0.67, -0.53) - Axis 3: (-0.10, 0.56, 0.82) + Axis 1: (0.67, -0.72, 0.20) + Axis 2: (0.51, 0.64, 0.57) + Axis 3: (0.54, 0.28, -0.80) Rotation applied: x=-120.4°, y=28.3°, z=-68.5°. diff --git a/0K/text/rot_142.txt b/0K/text/rot_142.txt index b126db1bdcd91dbb7de7fdb5aad8f42efe996e9b..d3a6b21079a6d800e8a326dc393563e1635f7613 100644 --- a/0K/text/rot_142.txt +++ b/0K/text/rot_142.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (19.47, 78.77, -40.56) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (4.65, 42.97, -21.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.40, -0.48) - Axis 2: (0.49, -0.09, -0.87) - Axis 3: (0.39, 0.91, 0.13) + Axis 1: (-0.47, 0.43, 0.77) + Axis 2: (-0.85, -0.44, -0.28) + Axis 3: (-0.22, 0.79, -0.58) Rotation applied: x=-139.0°, y=-32.0°, z=81.3°. diff --git a/0K/text/rot_143.txt b/0K/text/rot_143.txt index 6b2706d0c7113d0470c09f8379f13c1311e25916..0dc9e5e51e0ca9f70f61ed5a17fac90c165da69d 100644 --- a/0K/text/rot_143.txt +++ b/0K/text/rot_143.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-83.99, -6.05, -33.72) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-44.67, -8.60, -15.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.94, -0.16) - Axis 2: (0.07, -0.19, 0.98) - Axis 3: (0.95, -0.28, -0.12) + Axis 1: (-0.28, -0.26, 0.93) + Axis 2: (-0.57, 0.82, 0.06) + Axis 3: (0.78, 0.51, 0.37) Rotation applied: x=-116.2°, y=-35.0°, z=168.2°. diff --git a/0K/text/rot_144.txt b/0K/text/rot_144.txt index 028496690edfccc1c6e05590e56128b08e4a7e31..e16819c6cd3915532c899afff8204deea4c72f9b 100644 --- a/0K/text/rot_144.txt +++ b/0K/text/rot_144.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-49.04, 74.70, -15.61) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-26.55, 40.08, -2.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.23, 0.75) - Axis 2: (0.78, 0.13, 0.61) - Axis 3: (-0.04, -0.96, 0.27) + Axis 1: (0.64, 0.46, 0.62) + Axis 2: (0.31, 0.59, -0.75) + Axis 3: (0.71, -0.67, -0.23) Rotation applied: x=-56.7°, y=-2.4°, z=65.6°. diff --git a/0K/text/rot_145.txt b/0K/text/rot_145.txt index 841943ca2f6779e2ac129334e678084fbdcf9f00..e164cf1e5e10884e84afbba198455f3d8c734c90 100644 --- a/0K/text/rot_145.txt +++ b/0K/text/rot_145.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (54.52, -72.23, 6.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (32.93, -34.69, 5.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.24, -0.01) - Axis 2: (-0.13, 0.50, 0.85) - Axis 3: (-0.20, 0.83, -0.52) + Axis 1: (0.11, 0.26, 0.96) + Axis 2: (0.43, 0.86, -0.28) + Axis 3: (0.90, -0.44, 0.01) Rotation applied: x=-103.5°, y=-59.3°, z=-78.4°. diff --git a/0K/text/rot_146.txt b/0K/text/rot_146.txt index cda2de8f338272b8600d4dc33a96fe5f087ab075..5f5d5f144667294d7350932ca54645e2bc88a1dc 100644 --- a/0K/text/rot_146.txt +++ b/0K/text/rot_146.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-32.87, 9.01, 84.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.59, 2.14, 46.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.66, -0.65) - Axis 2: (0.91, 0.39, -0.14) - Axis 3: (-0.16, 0.64, 0.75) + Axis 1: (-0.87, -0.44, -0.22) + Axis 2: (-0.48, 0.85, 0.20) + Axis 3: (-0.10, -0.28, 0.96) Rotation applied: x=20.5°, y=-36.0°, z=69.6°. diff --git a/0K/text/rot_147.txt b/0K/text/rot_147.txt index 738507d880921b796073a3f70ffb0b4ead1ef373..0fcd9c6e906eda978cae000e7e7509efa6f3e91c 100644 --- a/0K/text/rot_147.txt +++ b/0K/text/rot_147.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-4.29, 66.79, -61.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (1.96, 38.02, -29.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.87, -0.34) - Axis 2: (-0.91, 0.41, -0.11) - Axis 3: (-0.24, -0.27, 0.93) + Axis 1: (0.98, -0.14, -0.12) + Axis 2: (0.15, 0.28, 0.95) + Axis 3: (-0.10, -0.95, 0.29) Rotation applied: x=-73.9°, y=50.7°, z=3.1°. diff --git a/0K/text/rot_148.txt b/0K/text/rot_148.txt index 2ec703050c8717aee8468299c193233fabcfdb18..dac2e7bba04ed27362f26bb1edb93acb8a381df2 100644 --- a/0K/text/rot_148.txt +++ b/0K/text/rot_148.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-84.10, 24.31, -23.73) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-44.04, 9.26, -17.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.14, 0.97) - Axis 2: (-0.13, 0.98, -0.11) - Axis 3: (0.97, 0.11, -0.21) + Axis 1: (0.21, 0.98, 0.00) + Axis 2: (0.65, -0.14, -0.75) + Axis 3: (0.73, -0.15, 0.66) Rotation applied: x=164.7°, y=-14.6°, z=-144.9°. diff --git a/0K/text/rot_149.txt b/0K/text/rot_149.txt index ed968f2d4998060b6819d4a2d19777cd09715ea0..18661006415adb90bfb86a263f4e81d2e0282e23 100644 --- a/0K/text/rot_149.txt +++ b/0K/text/rot_149.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (22.63, 76.01, 44.02) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (6.37, 40.84, 24.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.64, 0.11) - Axis 2: (0.49, 0.67, -0.55) - Axis 3: (0.43, 0.37, 0.83) + Axis 1: (-0.46, -0.40, 0.79) + Axis 2: (-0.87, 0.02, -0.50) + Axis 3: (-0.19, 0.91, 0.36) Rotation applied: x=-55.2°, y=-81.1°, z=0.1°. diff --git a/0K/text/rot_15.txt b/0K/text/rot_15.txt index 13381dccd3fd58aabffdce213b01d2f997a6f73e..91fe4e20766580adf58ee1f6a692de2c7d8da6bb 100644 --- a/0K/text/rot_15.txt +++ b/0K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (66.82, -61.34, -0.32) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (37.57, -29.75, 4.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.32, -0.45) - Axis 2: (-0.50, 0.07, 0.86) - Axis 3: (0.24, -0.95, 0.22) + Axis 1: (-0.24, -0.17, 0.96) + Axis 2: (0.26, 0.94, 0.23) + Axis 3: (0.93, -0.30, 0.19) Rotation applied: x=-70.4°, y=-36.3°, z=-92.3°. diff --git a/0K/text/rot_150.txt b/0K/text/rot_150.txt index 9b80a3168bd1de6a362c310f77ba964140d2aa4c..07e77e48a2c5d28f9f3e6e07aa20bf91d481d9ae 100644 --- a/0K/text/rot_150.txt +++ b/0K/text/rot_150.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-26.44, -86.69, -3.61) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-19.30, -43.97, -3.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.12, 0.13) - Axis 2: (-0.18, 0.53, -0.83) - Axis 3: (-0.03, 0.84, 0.54) + Axis 1: (0.33, -0.21, 0.92) + Axis 2: (0.65, -0.65, -0.39) + Axis 3: (0.68, 0.73, -0.07) Rotation applied: x=60.4°, y=60.3°, z=-95.0°. diff --git a/0K/text/rot_151.txt b/0K/text/rot_151.txt index 70725837dca4b34ad031617d86e206e6c08031d5..84d93c41ad694cfbb468a35a7fac7bebb5c3cb2d 100644 --- a/0K/text/rot_151.txt +++ b/0K/text/rot_151.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-22.66, -87.80, 2.20) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-6.90, -47.49, 3.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.61, -0.06) - Axis 2: (0.23, 0.39, 0.89) - Axis 3: (0.57, 0.69, -0.45) + Axis 1: (-0.19, -0.05, -0.98) + Axis 2: (0.96, 0.21, -0.19) + Axis 3: (0.21, -0.98, 0.01) Rotation applied: x=-97.9°, y=-54.9°, z=-134.4°. diff --git a/0K/text/rot_152.txt b/0K/text/rot_152.txt index 83426cca9b9e0e26237c74b858650cf70aee2a1c..6fcc86d514676df2f3ed55448cbd82e2a1909cb8 100644 --- a/0K/text/rot_152.txt +++ b/0K/text/rot_152.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (55.03, -70.39, 15.66) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (31.82, -35.97, 3.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, -0.36, -0.83) - Axis 2: (-0.47, -0.87, 0.14) - Axis 3: (0.78, -0.33, 0.54) + Axis 1: (0.75, 0.65, -0.12) + Axis 2: (-0.28, 0.15, -0.95) + Axis 3: (0.60, -0.74, -0.29) Rotation applied: x=139.8°, y=-24.9°, z=8.1°. diff --git a/0K/text/rot_153.txt b/0K/text/rot_153.txt index 01cbb94726eb3342d8f04b1b5ae521c4cf3cb23c..df3ac983019b37569fb6fc9f412811806504f004 100644 --- a/0K/text/rot_153.txt +++ b/0K/text/rot_153.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (15.05, -86.12, 24.17) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (7.26, -43.92, 18.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.10, -0.94) - Axis 2: (0.86, -0.38, -0.33) - Axis 3: (0.39, 0.92, -0.04) + Axis 1: (0.87, -0.06, -0.49) + Axis 2: (0.39, 0.70, 0.60) + Axis 3: (0.31, -0.71, 0.63) Rotation applied: x=-31.7°, y=-10.3°, z=-140.3°. diff --git a/0K/text/rot_154.txt b/0K/text/rot_154.txt index 5d2610e5fdd29834060082879f420dcb5f02dfd3..1965b5f1090d21b05f04f286d40ce90c3e4bdecc 100644 --- a/0K/text/rot_154.txt +++ b/0K/text/rot_154.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (11.90, 40.88, -80.10) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (10.25, 17.57, -43.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.19, 0.41) - Axis 2: (-0.23, -0.97, -0.06) - Axis 3: (0.39, -0.15, 0.91) + Axis 1: (-0.18, -0.90, -0.40) + Axis 2: (0.82, -0.36, 0.44) + Axis 3: (-0.54, -0.25, 0.80) Rotation applied: x=-153.8°, y=55.3°, z=-145.2°. diff --git a/0K/text/rot_155.txt b/0K/text/rot_155.txt index 1bdcf56e8baf4333b421e3001a8048adaed1e07c..a5997eba6f95383b5cdad099f1f51cf1d3558f49 100644 --- a/0K/text/rot_155.txt +++ b/0K/text/rot_155.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (86.22, -28.01, -2.99) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (46.24, -11.72, -6.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.03, 0.92) - Axis 2: (-0.12, 0.99, -0.02) - Axis 3: (0.91, 0.11, 0.40) + Axis 1: (-0.24, -0.97, 0.06) + Axis 2: (0.48, -0.06, 0.88) + Axis 3: (0.85, -0.24, -0.48) Rotation applied: x=152.2°, y=-20.8°, z=37.4°. diff --git a/0K/text/rot_156.txt b/0K/text/rot_156.txt index 5670e0779edcb945bce22c395ba79b77ba01b644..d16125ef7e48b593eb765e4c201714070c65652b 100644 --- a/0K/text/rot_156.txt +++ b/0K/text/rot_156.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-73.16, 25.68, 47.08) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-36.73, 19.04, 24.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.86, 0.49) - Axis 2: (0.12, 0.47, -0.87) - Axis 3: (0.98, -0.17, 0.05) + Axis 1: (0.16, -0.65, 0.74) + Axis 2: (0.86, 0.47, 0.22) + Axis 3: (-0.49, 0.60, 0.63) Rotation applied: x=41.9°, y=27.4°, z=156.1°. diff --git a/0K/text/rot_157.txt b/0K/text/rot_157.txt index e6fa6a27e8ceb92e179a497e8f885c759d5bf9a2..d23e0ab00b6d3ac40a8aea52427fbbf39bb99619 100644 --- a/0K/text/rot_157.txt +++ b/0K/text/rot_157.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (68.70, -57.36, 14.75) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (39.75, -25.73, 8.68) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.41, 0.15) - Axis 2: (-0.17, 0.65, 0.74) - Axis 3: (-0.40, 0.64, -0.65) + Axis 1: (0.13, 0.49, 0.86) + Axis 2: (0.22, 0.84, -0.50) + Axis 3: (0.97, -0.25, 0.00) Rotation applied: x=-127.7°, y=-68.0°, z=-44.9°. diff --git a/0K/text/rot_158.txt b/0K/text/rot_158.txt index 4ab7fe2961b99fa686531d4b727c7d78a28355e4..200d03b940359be87f60925f16af7242184bb544 100644 --- a/0K/text/rot_158.txt +++ b/0K/text/rot_158.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-81.84, 20.07, 33.57) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-41.13, 15.74, 19.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.70, 0.72) - Axis 2: (0.36, 0.66, -0.66) - Axis 3: (0.93, -0.27, 0.23) + Axis 1: (-0.05, -0.83, 0.56) + Axis 2: (0.79, 0.31, 0.53) + Axis 3: (-0.61, 0.47, 0.64) Rotation applied: x=18.1°, y=31.5°, z=140.3°. diff --git a/0K/text/rot_159.txt b/0K/text/rot_159.txt index 7a7a24433840328bfb9f203ae481f95d55c54918..5f8e749e79026cc46ea5970a41f53a7c16ec7792 100644 --- a/0K/text/rot_159.txt +++ b/0K/text/rot_159.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (24.92, -76.32, 42.21) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (10.25, -43.33, 18.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.77, -0.19) - Axis 2: (-0.24, -0.04, 0.97) - Axis 3: (-0.76, 0.63, -0.16) + Axis 1: (-0.35, 0.29, 0.89) + Axis 2: (0.93, -0.02, 0.37) + Axis 3: (-0.13, -0.96, 0.26) Rotation applied: x=86.1°, y=18.0°, z=-33.8°. diff --git a/0K/text/rot_16.txt b/0K/text/rot_16.txt index 5f8a9447a830fea61ff3d67e8e4a1ab1dde57fba..b5bc334cbf08c95d86f3d70c23088334a45e7afb 100644 --- a/0K/text/rot_16.txt +++ b/0K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-70.99, -47.14, 31.09) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-34.35, -26.32, 21.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.72, -0.65) - Axis 2: (-0.35, -0.69, -0.63) - Axis 3: (0.90, -0.07, -0.43) + Axis 1: (-0.10, -0.54, -0.84) + Axis 2: (0.90, -0.40, 0.15) + Axis 3: (-0.42, -0.74, 0.53) Rotation applied: x=-43.7°, y=-41.6°, z=148.0°. diff --git a/0K/text/rot_160.txt b/0K/text/rot_160.txt index 9a47bcbc77a3dba3db8dfaf7bc4dc5382b085f3f..30ac2e20d338b4909b9abd44b3fd2fd803f650b9 100644 --- a/0K/text/rot_160.txt +++ b/0K/text/rot_160.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-42.90, -1.79, 79.90) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-24.99, 4.21, 40.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.91, 0.33) - Axis 2: (-0.60, 0.13, -0.79) - Axis 3: (0.76, 0.40, -0.51) + Axis 1: (-0.84, 0.16, -0.53) + Axis 2: (-0.35, -0.89, 0.30) + Axis 3: (-0.42, 0.43, 0.80) Rotation applied: x=54.9°, y=-4.1°, z=-162.1°. diff --git a/0K/text/rot_161.txt b/0K/text/rot_161.txt index 485deda7e2780bf0f7808ada71e5c9a5be22aefe..b2135ef5e9ea019f78dc41fd5819e8e491589ae3 100644 --- a/0K/text/rot_161.txt +++ b/0K/text/rot_161.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-40.54, -71.72, 37.96) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-18.28, -41.33, 16.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.81, 0.58) - Axis 2: (1.00, -0.02, 0.04) - Axis 3: (0.04, 0.58, -0.81) + Axis 1: (-0.92, 0.34, -0.18) + Axis 2: (-0.17, 0.06, 0.98) + Axis 3: (0.34, 0.94, 0.01) Rotation applied: x=133.1°, y=-48.0°, z=-49.4°. diff --git a/0K/text/rot_162.txt b/0K/text/rot_162.txt index dbddd99433e5258c47b5694e5fb83d50487f1020..5479023e9700c578e101fa3ce98b27d630899411 100644 --- a/0K/text/rot_162.txt +++ b/0K/text/rot_162.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (53.17, 28.94, -67.55) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (31.84, 11.06, -34.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.26, -0.11) - Axis 2: (0.25, 0.97, 0.05) - Axis 3: (-0.12, -0.02, 0.99) + Axis 1: (0.03, 0.94, 0.33) + Axis 2: (-0.46, 0.31, -0.83) + Axis 3: (0.89, 0.13, -0.45) Rotation applied: x=-92.2°, y=64.4°, z=-93.5°. diff --git a/0K/text/rot_163.txt b/0K/text/rot_163.txt index a0712919e9ddaf60ee58bc07457093becad6b1b3..93d98f03de8fae38e4a31684aa4e32c39411afe3 100644 --- a/0K/text/rot_163.txt +++ b/0K/text/rot_163.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (38.64, -79.81, 19.11) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (20.93, -43.12, 4.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.66, 0.74) - Axis 2: (0.55, 0.60, -0.59) - Axis 3: (0.84, -0.45, 0.32) + Axis 1: (-0.75, -0.31, 0.58) + Axis 2: (0.62, -0.02, 0.79) + Axis 3: (-0.23, 0.95, 0.20) Rotation applied: x=122.7°, y=-0.9°, z=-6.0°. diff --git a/0K/text/rot_164.txt b/0K/text/rot_164.txt index 4ff4bf2efe3704c981f8eda049c4bd9c095ea411..b550c100a721afb8b2bd09048bed0280ec826ebb 100644 --- a/0K/text/rot_164.txt +++ b/0K/text/rot_164.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (85.13, 30.45, -7.33) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (43.80, 19.95, 0.30) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.94, 0.32) - Axis 2: (0.26, 0.28, -0.92) - Axis 3: (0.96, -0.19, 0.22) + Axis 1: (0.06, -0.16, 0.99) + Axis 2: (0.71, -0.69, -0.16) + Axis 3: (0.70, 0.71, 0.07) Rotation applied: x=-80.5°, y=-38.4°, z=-23.6°. diff --git a/0K/text/rot_165.txt b/0K/text/rot_165.txt index 4ea780693a37eb3f3b45de3a930b076659d9aea4..ce36d17fedb7414b38116f3d285516c823a1c0b8 100644 --- a/0K/text/rot_165.txt +++ b/0K/text/rot_165.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (34.97, 83.55, 4.94) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (17.43, 44.09, 8.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.52, 0.79) - Axis 2: (-0.43, 0.67, -0.61) - Axis 3: (0.85, 0.53, -0.01) + Axis 1: (-0.60, 0.37, -0.71) + Axis 2: (0.80, 0.18, -0.58) + Axis 3: (0.08, 0.91, 0.41) Rotation applied: x=-49.5°, y=-15.6°, z=8.9°. diff --git a/0K/text/rot_166.txt b/0K/text/rot_166.txt index a329eaf3d47e5064af7f7952b46c7cf6d1985e1a..8c272c775e2db246737cf3f0161176a4d7bd46fb 100644 --- a/0K/text/rot_166.txt +++ b/0K/text/rot_166.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-74.06, -29.06, 43.57) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-40.85, -9.83, 23.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.70, 0.59) - Axis 2: (-0.18, 0.57, -0.80) - Axis 3: (0.89, 0.44, 0.11) + Axis 1: (0.52, -0.52, 0.68) + Axis 2: (0.41, 0.85, 0.34) + Axis 3: (0.75, -0.10, -0.65) Rotation applied: x=33.3°, y=28.8°, z=-171.4°. diff --git a/0K/text/rot_167.txt b/0K/text/rot_167.txt index 675965936da0b7fbaab9922527d49a3a0f9fc0cd..5a1c4490202ed934ee67b858e6cb5ccc31fb9d4e 100644 --- a/0K/text/rot_167.txt +++ b/0K/text/rot_167.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-23.72, -86.47, 13.72) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.73, -45.89, 11.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.53, -0.47) - Axis 2: (-0.09, 0.59, 0.80) - Axis 3: (0.71, 0.61, -0.37) + Axis 1: (-0.17, 0.27, 0.95) + Axis 2: (0.97, 0.22, 0.11) + Axis 3: (-0.18, 0.94, -0.30) Rotation applied: x=-63.5°, y=-44.0°, z=-159.8°. diff --git a/0K/text/rot_168.txt b/0K/text/rot_168.txt index 95a63523d1d7c36209b103f8f049578586e60eaf..8ae37468968732e710632e356d4227f409e735af 100644 --- a/0K/text/rot_168.txt +++ b/0K/text/rot_168.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (2.94, 69.34, 58.41) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-2.94, 34.28, 33.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.16, 0.47) - Axis 2: (0.06, -0.90, 0.42) - Axis 3: (0.49, 0.39, 0.78) + Axis 1: (-0.05, 0.70, -0.71) + Axis 2: (0.91, 0.33, 0.26) + Axis 3: (0.41, -0.64, -0.65) Rotation applied: x=-16.1°, y=-61.4°, z=-9.7°. diff --git a/0K/text/rot_169.txt b/0K/text/rot_169.txt index de4560fda419852c629dedea50d39ee78b48ba0a..3a1ea4c5b1f9c77584b5f85ca104c1b25f2bebcb 100644 --- a/0K/text/rot_169.txt +++ b/0K/text/rot_169.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-45.71, 77.03, 14.32) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-19.92, 43.56, 4.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.82, 0.02) - Axis 2: (-0.22, 0.18, 0.96) - Axis 3: (-0.78, 0.55, -0.29) + Axis 1: (-0.07, -0.14, 0.99) + Axis 2: (1.00, 0.05, 0.08) + Axis 3: (-0.06, 0.99, 0.14) Rotation applied: x=77.1°, y=44.7°, z=146.9°. diff --git a/0K/text/rot_17.txt b/0K/text/rot_17.txt index 0824044b9e999047c198eea036d78aefefbbb8a1..d21039b32d705aa10c1b94ac2a4c91a8c908bad0 100644 --- a/0K/text/rot_17.txt +++ b/0K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-56.38, 53.75, 46.47) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-26.71, 32.97, 22.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, 0.88, 0.24) - Axis 2: (0.09, 0.22, -0.97) - Axis 3: (0.91, -0.41, -0.01) + Axis 1: (-0.13, 0.49, -0.86) + Axis 2: (0.97, 0.26, 0.01) + Axis 3: (0.23, -0.83, -0.51) Rotation applied: x=59.4°, y=26.6°, z=149.3°. diff --git a/0K/text/rot_170.txt b/0K/text/rot_170.txt index 85d271a0149cff422d2be1a182719d2e0bd7ef4e..eba938dbca638b80082daab56ab928d1e20c41b3 100644 --- a/0K/text/rot_170.txt +++ b/0K/text/rot_170.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-7.58, -76.71, 47.82) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (1.57, -41.63, 24.12) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.69, 0.25) - Axis 2: (0.73, 0.61, 0.30) - Axis 3: (-0.06, -0.39, 0.92) + Axis 1: (0.79, 0.33, 0.52) + Axis 2: (-0.56, 0.04, 0.82) + Axis 3: (0.25, -0.94, 0.22) Rotation applied: x=129.3°, y=-73.3°, z=-8.8°. diff --git a/0K/text/rot_171.txt b/0K/text/rot_171.txt index 8ac8b47dd044ddfbdf76ef77f5c020d1a80186cd..3a64fa26119752c4c4c2410cec3e5448943d25f0 100644 --- a/0K/text/rot_171.txt +++ b/0K/text/rot_171.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-44.17, 76.38, -21.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-18.48, 42.30, -13.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.78, 0.15) - Axis 2: (-0.42, 0.47, 0.78) - Axis 3: (-0.68, 0.41, -0.61) + Axis 1: (-0.29, 0.18, 0.94) + Axis 2: (-0.96, -0.10, -0.28) + Axis 3: (-0.05, 0.98, -0.20) Rotation applied: x=96.5°, y=64.5°, z=162.5°. diff --git a/0K/text/rot_172.txt b/0K/text/rot_172.txt index bf9fc5a6e80af1fab596a1933c041ea7926a81f5..26fb310df6dd8655b90fdaee9110395a7ebf9a11 100644 --- a/0K/text/rot_172.txt +++ b/0K/text/rot_172.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (10.10, 86.25, 26.20) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-0.42, 45.91, 14.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.55, -0.13) - Axis 2: (0.49, 0.58, -0.65) - Axis 3: (0.28, 0.60, 0.75) + Axis 1: (0.52, 0.26, -0.81) + Axis 2: (0.79, 0.20, 0.57) + Axis 3: (0.31, -0.94, -0.10) Rotation applied: x=-133.7°, y=-75.6°, z=83.4°. diff --git a/0K/text/rot_173.txt b/0K/text/rot_173.txt index ba3ef248c85c0de341231b4625a894e8b945c821..92145b5352f0adc23816090575de3a147bb76824 100644 --- a/0K/text/rot_173.txt +++ b/0K/text/rot_173.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (43.15, 70.72, -36.95) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (27.82, 34.60, -18.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.08, -0.29) - Axis 2: (0.20, -0.88, -0.43) - Axis 3: (-0.22, -0.47, 0.86) + Axis 1: (-0.42, 0.67, 0.61) + Axis 2: (-0.45, 0.43, -0.78) + Axis 3: (0.79, 0.60, -0.11) Rotation applied: x=-21.0°, y=73.9°, z=-1.2°. diff --git a/0K/text/rot_174.txt b/0K/text/rot_174.txt index 6de3ad7eab2183ce28c5e36cb53e394831d8c96c..0b57925f5dfcb924af134f178249f53c4d35a4b5 100644 --- a/0K/text/rot_174.txt +++ b/0K/text/rot_174.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-11.97, 62.08, 65.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-10.23, 35.41, 30.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.87, -0.34) - Axis 2: (0.84, 0.46, 0.29) - Axis 3: (-0.41, 0.18, 0.89) + Axis 1: (0.97, 0.22, 0.06) + Axis 2: (0.01, -0.33, 0.94) + Axis 3: (0.23, -0.92, -0.33) Rotation applied: x=100.7°, y=-40.8°, z=-174.5°. diff --git a/0K/text/rot_175.txt b/0K/text/rot_175.txt index c0159fa7fab36401c07fdb0b319070ea8493eeb4..6d8a7775857d3863d98975413fe43cfeae0361a4 100644 --- a/0K/text/rot_175.txt +++ b/0K/text/rot_175.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-73.29, -41.22, 34.02) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-35.37, -23.96, 22.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.80, -0.56) - Axis 2: (-0.49, -0.59, -0.65) - Axis 3: (0.85, -0.13, -0.52) + Axis 1: (0.24, 0.45, 0.86) + Axis 2: (0.86, -0.52, 0.03) + Axis 3: (0.46, 0.73, -0.51) Rotation applied: x=-45.0°, y=-48.7°, z=142.1°. diff --git a/0K/text/rot_176.txt b/0K/text/rot_176.txt index ce328928525736c3e683d0b62e794cc599353fdd..01f20076aaa0e2836ced2410f9d3cc71c6fa7bbb 100644 --- a/0K/text/rot_176.txt +++ b/0K/text/rot_176.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (36.85, 40.98, -72.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (14.11, 22.75, -40.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.03, -0.79) - Axis 2: (0.64, -0.56, -0.52) - Axis 3: (0.47, 0.82, -0.32) + Axis 1: (-0.57, 0.79, 0.25) + Axis 2: (0.82, 0.54, 0.17) + Axis 3: (0.00, -0.30, 0.95) Rotation applied: x=-157.8°, y=1.6°, z=83.3°. diff --git a/0K/text/rot_177.txt b/0K/text/rot_177.txt index 6797ce0497e3d4559dc8aaef33d61191e33ec7d6..b1f77f943722bc259e9bb4c139a414c3b82a8b32 100644 --- a/0K/text/rot_177.txt +++ b/0K/text/rot_177.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (22.71, -81.89, -31.73) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.03, -43.60, -12.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.27, -0.24) - Axis 2: (-0.24, 0.02, 0.97) - Axis 3: (0.27, 0.96, 0.05) + Axis 1: (0.14, 0.32, -0.94) + Axis 2: (0.75, 0.58, 0.31) + Axis 3: (0.64, -0.75, -0.16) Rotation applied: x=-89.9°, y=-24.4°, z=-113.6°. diff --git a/0K/text/rot_178.txt b/0K/text/rot_178.txt index 00eb755e6a4b4a54e11acb94a61df4a169a641f0..2ce3b8e38993056303b454d52d0c1e6472f0f531 100644 --- a/0K/text/rot_178.txt +++ b/0K/text/rot_178.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (39.88, 79.32, 18.58) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (17.30, 42.63, 14.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.64, 0.49) - Axis 2: (-0.04, -0.64, 0.77) - Axis 3: (0.80, 0.44, 0.41) + Axis 1: (0.10, -0.35, 0.93) + Axis 2: (-1.00, -0.03, 0.09) + Axis 3: (0.00, 0.94, 0.35) Rotation applied: x=-59.5°, y=-45.5°, z=6.2°. diff --git a/0K/text/rot_179.txt b/0K/text/rot_179.txt index 181e99de97e0f25e6c2aa59baec17f88d12591fb..c57fdf557de7501ff5a3227f32f07829d1faa2e5 100644 --- a/0K/text/rot_179.txt +++ b/0K/text/rot_179.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (27.57, 79.60, 33.63) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (9.00, 43.47, 18.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.72, -0.05) - Axis 2: (0.59, 0.53, -0.61) - Axis 3: (0.41, 0.46, 0.79) + Axis 1: (-0.55, -0.23, 0.80) + Axis 2: (-0.83, 0.02, -0.56) + Axis 3: (-0.11, 0.97, 0.20) Rotation applied: x=-119.2°, y=-80.3°, z=57.7°. diff --git a/0K/text/rot_18.txt b/0K/text/rot_18.txt index ca04c93dd6b63a07dc2b628ec02eb25e26a695cf..be3d43637337ad853a38a14b7887d16a8c480064 100644 --- a/0K/text/rot_18.txt +++ b/0K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (60.68, -50.73, -44.41) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (33.55, -29.20, -18.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.33, -0.58) - Axis 2: (0.65, 0.52, -0.55) - Axis 3: (-0.12, 0.79, 0.60) + Axis 1: (-0.44, -0.78, 0.44) + Axis 2: (0.28, 0.34, 0.90) + Axis 3: (0.85, -0.52, -0.07) Rotation applied: x=-68.5°, y=16.1°, z=-102.7°. diff --git a/0K/text/rot_180.txt b/0K/text/rot_180.txt index ada6a5cbc0acaa97c0422f24c44c541ac5509820..88437a37901790ae47bb50ec58e9d9b77023fb86 100644 --- a/0K/text/rot_180.txt +++ b/0K/text/rot_180.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (31.59, -41.70, -74.10) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (14.05, -18.00, -42.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.19, -0.82) - Axis 2: (-0.24, -0.97, -0.07) - Axis 3: (0.81, -0.16, -0.57) + Axis 1: (-0.37, -0.89, 0.25) + Axis 2: (-0.93, 0.37, -0.06) + Axis 3: (0.04, 0.26, 0.97) Rotation applied: x=-173.8°, y=27.1°, z=20.6°. diff --git a/0K/text/rot_181.txt b/0K/text/rot_181.txt index 17bfac20ff5cb9e745a0a596eccc5fc6fdfd5728..573b5eb465a49847e7cde0c869929954614385ba 100644 --- a/0K/text/rot_181.txt +++ b/0K/text/rot_181.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (43.33, -71.34, -35.51) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (27.92, -35.17, -17.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.20, 0.28) - Axis 2: (0.24, 0.20, 0.95) - Axis 3: (-0.25, 0.96, -0.14) + Axis 1: (0.46, -0.07, 0.88) + Axis 2: (0.42, 0.90, -0.15) + Axis 3: (0.78, -0.44, -0.44) Rotation applied: x=-124.6°, y=-35.2°, z=-67.1°. diff --git a/0K/text/rot_182.txt b/0K/text/rot_182.txt index f940bcd625ffa52f1cfd5513825e224bbc70335b..ec7b1af5bed8bf896c5d9094de267c2cab3a2544 100644 --- a/0K/text/rot_182.txt +++ b/0K/text/rot_182.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (54.59, -43.33, 58.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (25.12, -21.59, 34.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.30, 0.95) - Axis 2: (0.94, 0.33, 0.01) - Axis 3: (-0.31, 0.90, -0.32) + Axis 1: (-0.81, -0.53, 0.26) + Axis 2: (-0.44, 0.83, 0.34) + Axis 3: (-0.39, 0.16, -0.91) Rotation applied: x=-6.0°, y=-15.3°, z=-100.3°. diff --git a/0K/text/rot_183.txt b/0K/text/rot_183.txt index cffa8be2047b49645ce2817bc25233f512c83f3f..b93ea4a72ba4a9185c386e721af066ebb5e6961f 100644 --- a/0K/text/rot_183.txt +++ b/0K/text/rot_183.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (82.08, -34.10, 18.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (45.37, -15.34, 4.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.06, 0.80) - Axis 2: (0.03, -1.00, 0.09) - Axis 3: (0.81, 0.08, 0.59) + Axis 1: (-0.32, -0.94, 0.05) + Axis 2: (0.26, -0.04, 0.96) + Axis 3: (0.91, -0.33, -0.26) Rotation applied: x=140.4°, y=-29.0°, z=38.0°. diff --git a/0K/text/rot_184.txt b/0K/text/rot_184.txt index 63301e43b633c92c8318389e0fcf3fa436f3c514..6d95d4d593d9c51f3d8ff43a1d3d817810a11036 100644 --- a/0K/text/rot_184.txt +++ b/0K/text/rot_184.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (47.71, -65.99, -39.96) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (23.73, -32.62, -26.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, 0.19, 0.94) - Axis 2: (0.26, 0.93, -0.27) - Axis 3: (0.92, -0.33, -0.22) + Axis 1: (-0.48, -0.73, 0.48) + Axis 2: (-0.86, 0.26, -0.45) + Axis 3: (-0.20, 0.63, 0.75) Rotation applied: x=156.7°, y=17.8°, z=9.2°. diff --git a/0K/text/rot_185.txt b/0K/text/rot_185.txt index 3f816d57b1b58a327f3923eaa1c96284fbdb09cc..68bff1d17e87434aa6f85420e1f58a24b2a78142 100644 --- a/0K/text/rot_185.txt +++ b/0K/text/rot_185.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-86.24, -3.55, 27.90) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-45.07, 3.63, 16.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.67, -0.71) - Axis 2: (-0.20, -0.74, 0.64) - Axis 3: (0.96, -0.01, 0.30) + Axis 1: (0.14, -0.82, 0.56) + Axis 2: (0.64, 0.51, 0.58) + Axis 3: (0.76, -0.27, -0.59) Rotation applied: x=15.6°, y=34.8°, z=154.9°. diff --git a/0K/text/rot_186.txt b/0K/text/rot_186.txt index 3fafeeab0a9f20bc16e4c3950af71dbc7330694d..7a77137ee3b1c7dd0794464d17e4f9c3a7dad80e 100644 --- a/0K/text/rot_186.txt +++ b/0K/text/rot_186.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-22.78, -15.89, 86.35) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-6.61, -10.24, 46.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.68, -0.45) - Axis 2: (0.79, 0.60, -0.12) - Axis 3: (-0.19, 0.42, 0.89) + Axis 1: (-0.79, -0.57, -0.24) + Axis 2: (-0.61, 0.67, 0.43) + Axis 3: (0.09, -0.48, 0.87) Rotation applied: x=33.6°, y=-46.0°, z=73.3°. diff --git a/0K/text/rot_187.txt b/0K/text/rot_187.txt index 00dc36ba4f44373d9b721ce03ce3c258a2bb2b5e..8223b5ba7982a0cc04b181f73e4587539f6d84f8 100644 --- a/0K/text/rot_187.txt +++ b/0K/text/rot_187.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-3.47, 83.65, 34.91) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (1.36, 46.05, 13.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.59, 0.30) - Axis 2: (0.32, 0.07, 0.94) - Axis 3: (-0.58, 0.81, 0.14) + Axis 1: (0.35, -0.28, 0.90) + Axis 2: (0.87, -0.27, -0.42) + Axis 3: (0.36, 0.92, 0.15) Rotation applied: x=93.6°, y=18.7°, z=135.1°. diff --git a/0K/text/rot_188.txt b/0K/text/rot_188.txt index 93a059dc16dea02353685827533ad95a373790ac..b391070aab84bcd277bdbcccdcf24dc9dfb5b378 100644 --- a/0K/text/rot_188.txt +++ b/0K/text/rot_188.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-32.31, 65.73, 53.51) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-16.70, 38.38, 23.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.92, 0.31) - Axis 2: (0.52, 0.15, 0.84) - Axis 3: (0.82, -0.37, -0.44) + Axis 1: (-0.69, 0.14, -0.71) + Axis 2: (-0.71, -0.26, 0.65) + Axis 3: (0.10, -0.95, -0.28) Rotation applied: x=92.7°, y=0.1°, z=166.1°. diff --git a/0K/text/rot_189.txt b/0K/text/rot_189.txt index 3d368de7f7545a9c77217933cfd71bb1c76a03b7..eaab6c249749e107b19ce58af5a98d578cce0e97 100644 --- a/0K/text/rot_189.txt +++ b/0K/text/rot_189.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (72.16, 30.58, 45.67) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (38.77, 10.85, 26.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.54, 0.81) - Axis 2: (-0.18, 0.80, 0.57) - Axis 3: (0.96, 0.27, -0.07) + Axis 1: (-0.50, 0.76, 0.42) + Axis 2: (-0.59, -0.65, 0.48) + Axis 3: (-0.64, 0.01, -0.77) Rotation applied: x=14.9°, y=20.3°, z=-8.2°. diff --git a/0K/text/rot_19.txt b/0K/text/rot_19.txt index a8cd4bac26727e937d9ebf45a1057281febd9ade..1cfb74e333860e78c6c6c3b073f733d407f2b0a2 100644 --- a/0K/text/rot_19.txt +++ b/0K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-0.25, 81.68, -39.44) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-5.72, 43.70, -19.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.30, -0.28) - Axis 2: (0.30, 0.00, -0.96) - Axis 3: (0.29, 0.95, 0.09) + Axis 1: (-0.35, 0.34, 0.87) + Axis 2: (0.83, 0.55, 0.12) + Axis 3: (-0.44, 0.76, -0.48) Rotation applied: x=-124.3°, y=-32.4°, z=81.4°. diff --git a/0K/text/rot_190.txt b/0K/text/rot_190.txt index afd54278b7762ead4a797dfebdd9cd2b99de0c29..4a37950369506a59aaa93638a8be2fdcc0088a03 100644 --- a/0K/text/rot_190.txt +++ b/0K/text/rot_190.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-18.50, -87.37, -15.86) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.73, -46.57, -11.22) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.37, 0.79) - Axis 2: (0.88, 0.17, 0.45) - Axis 3: (-0.04, -0.91, 0.40) + Axis 1: (-0.89, 0.19, -0.41) + Axis 2: (-0.44, -0.50, 0.74) + Axis 3: (0.06, -0.84, -0.53) Rotation applied: x=179.5°, y=-35.5°, z=-62.6°. diff --git a/0K/text/rot_191.txt b/0K/text/rot_191.txt index 0ec79d06a7938165f56624fdb9a16592374ee2a8..be6c0237eb5c9136d6769197dc4a7d963097408b 100644 --- a/0K/text/rot_191.txt +++ b/0K/text/rot_191.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (25.04, 51.89, -70.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (17.68, 29.34, -33.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.79, -0.27) - Axis 2: (-0.71, 0.62, -0.34) - Axis 3: (-0.43, -0.00, 0.90) + Axis 1: (-0.90, 0.44, -0.09) + Axis 2: (0.10, 0.40, 0.91) + Axis 3: (0.43, 0.81, -0.40) Rotation applied: x=-85.7°, y=39.8°, z=-22.9°. diff --git a/0K/text/rot_192.txt b/0K/text/rot_192.txt index 0201d28e0d0581e601591c6dcb67f48711caec9a..8c51b2632a31a6bbad62f83f4e909fb93fa00162 100644 --- a/0K/text/rot_192.txt +++ b/0K/text/rot_192.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-34.09, 26.54, 79.76) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-16.49, 8.87, 44.35) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, -0.76, 0.59) - Axis 2: (-0.95, 0.30, -0.03) - Axis 3: (0.15, 0.58, 0.80) + Axis 1: (-0.89, 0.24, -0.38) + Axis 2: (0.15, 0.96, 0.25) + Axis 3: (0.42, 0.17, -0.89) Rotation applied: x=14.7°, y=-45.7°, z=32.7°. diff --git a/0K/text/rot_193.txt b/0K/text/rot_193.txt index 1fc32d7f2decae8eebff161a5a8475c6235b2a11..c6bd4ed66c7772e2da07ec089a106d04c9974b43 100644 --- a/0K/text/rot_193.txt +++ b/0K/text/rot_193.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-20.49, -4.68, -88.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.44, 2.77, -47.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, 0.90, -0.44) - Axis 2: (0.97, 0.17, 0.20) - Axis 3: (0.25, -0.41, -0.88) + Axis 1: (0.97, 0.19, -0.16) + Axis 2: (-0.11, 0.89, 0.43) + Axis 3: (0.23, -0.40, 0.89) Rotation applied: x=-142.8°, y=42.4°, z=-23.5°. diff --git a/0K/text/rot_194.txt b/0K/text/rot_194.txt index 032fd377a329d1e80f9203918d28fb11aa99dee0..dac933d5a15309fd3924a46c6582d5dde20ad5b3 100644 --- a/0K/text/rot_194.txt +++ b/0K/text/rot_194.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-20.70, -71.66, -51.61) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-15.11, -39.22, -23.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.73, 0.50) - Axis 2: (-0.76, 0.62, 0.18) - Axis 3: (0.44, 0.30, 0.85) + Axis 1: (-0.93, 0.36, 0.00) + Axis 2: (-0.05, -0.14, 0.99) + Axis 3: (0.35, 0.92, 0.14) Rotation applied: x=-64.1°, y=41.7°, z=177.0°. diff --git a/0K/text/rot_195.txt b/0K/text/rot_195.txt index 2582e3b4864f7e708f1f89321f9259301e2db7bc..b2643ca47beb33d89a368974f19eb0997945e17f 100644 --- a/0K/text/rot_195.txt +++ b/0K/text/rot_195.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (87.42, 9.84, -22.11) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (47.48, 1.02, -7.87) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.31, -0.71) - Axis 2: (0.35, 0.93, 0.10) - Axis 3: (0.69, -0.19, -0.69) + Axis 1: (0.01, 0.98, 0.18) + Axis 2: (0.20, 0.17, -0.97) + Axis 3: (0.98, -0.04, 0.19) Rotation applied: x=-34.2°, y=42.0°, z=-54.0°. diff --git a/0K/text/rot_196.txt b/0K/text/rot_196.txt index 760b5f310c891b55c9b6d0452632fa7129c3fecd..0d216d8472ef080496447c2a382fc7c5353530c2 100644 --- a/0K/text/rot_196.txt +++ b/0K/text/rot_196.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (25.55, -78.67, 37.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.86, -38.58, 23.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.05, -0.47) - Axis 2: (0.38, -0.66, -0.64) - Axis 3: (0.28, 0.75, -0.60) + Axis 1: (-0.29, 0.40, 0.87) + Axis 2: (0.71, 0.70, -0.09) + Axis 3: (-0.65, 0.59, -0.48) Rotation applied: x=-45.9°, y=-56.0°, z=-141.6°. diff --git a/0K/text/rot_197.txt b/0K/text/rot_197.txt index 7dfc04194fdd4cff133cbecd968dee145e4aed0e..855fdf24e2cb4b8cd1724e89b89f67250af19c92 100644 --- a/0K/text/rot_197.txt +++ b/0K/text/rot_197.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (11.97, -35.38, 82.66) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.88, -13.73, 45.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.43, -0.51) - Axis 2: (0.49, -0.87, 0.01) - Axis 3: (0.45, 0.24, -0.86) + Axis 1: (0.46, -0.82, -0.34) + Axis 2: (0.74, 0.57, -0.35) + Axis 3: (0.48, -0.09, 0.87) Rotation applied: x=23.4°, y=-48.1°, z=163.0°. diff --git a/0K/text/rot_198.txt b/0K/text/rot_198.txt index 8bc8d02e713d9ad60f7cc5c03d26fae2fb08f489..f9bb27f8beb8fd798182abd35cb6743c54a457c5 100644 --- a/0K/text/rot_198.txt +++ b/0K/text/rot_198.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (66.92, 46.99, -39.27) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (36.13, 20.39, -24.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.58, 0.48) - Axis 2: (0.72, 0.30, 0.62) - Axis 3: (-0.21, -0.76, 0.61) + Axis 1: (-0.49, -0.15, -0.86) + Axis 2: (0.14, -0.99, 0.09) + Axis 3: (0.86, 0.08, -0.51) Rotation applied: x=136.8°, y=56.0°, z=106.6°. diff --git a/0K/text/rot_199.txt b/0K/text/rot_199.txt index 28ead48994680a39ed2a4cb42abea4bb8497df34..43631e7f31eb5c43ba375b10f0969aa4a4acd054 100644 --- a/0K/text/rot_199.txt +++ b/0K/text/rot_199.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (48.08, -66.12, 39.31) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (29.54, -34.10, 16.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.43, 0.61) - Axis 2: (-0.48, -0.87, 0.09) - Axis 3: (0.57, -0.24, 0.78) + Axis 1: (0.74, 0.67, 0.05) + Axis 2: (-0.03, -0.04, 1.00) + Axis 3: (-0.67, 0.74, 0.01) Rotation applied: x=128.3°, y=-41.3°, z=16.0°. diff --git a/0K/text/rot_2.txt b/0K/text/rot_2.txt index 84ae3e9d7baec57d870602bc7c5bfa8606d33c92..d20c4c6a74d1f781ade9661c89eff40ce41033eb 100644 --- a/0K/text/rot_2.txt +++ b/0K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-86.78, -12.18, -23.44) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-44.16, -10.78, -15.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.46, 0.88) - Axis 2: (-0.45, 0.81, -0.36) - Axis 3: (0.88, 0.36, -0.30) + Axis 1: (0.13, -0.95, 0.27) + Axis 2: (-0.68, 0.11, 0.73) + Axis 3: (0.72, 0.28, 0.63) Rotation applied: x=176.2°, y=-26.4°, z=-129.1°. diff --git a/0K/text/rot_20.txt b/0K/text/rot_20.txt index dfb94c27c6751dab76938c526b789cc83a22231f..e88c2d50d0c1791e3e3402560fd8337f87b43a88 100644 --- a/0K/text/rot_20.txt +++ b/0K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-38.03, 22.99, 79.07) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-24.81, 13.85, 38.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.69, -0.09) - Axis 2: (0.54, 0.64, 0.55) - Axis 3: (-0.44, -0.35, 0.83) + Axis 1: (0.76, 0.58, 0.28) + Axis 2: (-0.18, 0.61, -0.77) + Axis 3: (0.62, -0.54, -0.57) Rotation applied: x=80.1°, y=-28.2°, z=-135.5°. diff --git a/0K/text/rot_200.txt b/0K/text/rot_200.txt index 984d8d4984d375453285985589954ef27d4113a9..7bdfcf3edf65d52def2c9eedca40298dfd452dbb 100644 --- a/0K/text/rot_200.txt +++ b/0K/text/rot_200.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-22.20, 27.61, 83.50) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.26, 10.46, 46.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.71, -0.70) - Axis 2: (0.98, -0.01, -0.19) - Axis 3: (0.14, 0.71, 0.69) + Axis 1: (-0.98, -0.08, -0.16) + Axis 2: (0.10, -0.99, -0.13) + Axis 3: (-0.15, -0.14, 0.98) Rotation applied: x=19.6°, y=-30.7°, z=47.0°. diff --git a/0K/text/rot_201.txt b/0K/text/rot_201.txt index 20fb09685022e31d67a779f1e04616c734b174a1..3e4fc0ea1089b9f1632aea946eba13649c6e5a89 100644 --- a/0K/text/rot_201.txt +++ b/0K/text/rot_201.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (31.96, -34.17, 77.71) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (12.06, -16.19, 43.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.43, 0.81) - Axis 2: (0.91, 0.33, 0.26) - Axis 3: (0.16, -0.84, 0.52) + Axis 1: (-0.87, -0.49, 0.06) + Axis 2: (-0.49, 0.87, 0.06) + Axis 3: (0.08, -0.03, 1.00) Rotation applied: x=14.8°, y=-18.9°, z=-107.3°. diff --git a/0K/text/rot_202.txt b/0K/text/rot_202.txt index 3e8bc23f3909f538f5067710886ca939e2e91523..e8dd0aca6063eddc3bcc8c1f726cf610dd2ca6b4 100644 --- a/0K/text/rot_202.txt +++ b/0K/text/rot_202.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (55.77, -48.09, -52.96) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (28.48, -30.02, -24.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.80, -0.46) - Axis 2: (0.92, 0.39, -0.11) - Axis 3: (-0.09, 0.46, 0.88) + Axis 1: (0.76, 0.65, 0.09) + Axis 2: (-0.05, 0.19, -0.98) + Axis 3: (0.65, -0.74, -0.17) Rotation applied: x=-64.0°, y=47.3°, z=-121.4°. diff --git a/0K/text/rot_203.txt b/0K/text/rot_203.txt index 5a29ca7cb710652467dc59253aa9469dac2a1bd0..c2d7b8becd733a45f37a46b5c8531d216452a152 100644 --- a/0K/text/rot_203.txt +++ b/0K/text/rot_203.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (81.86, 37.72, -10.19) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (44.15, 19.19, 0.30) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.39, 0.84) - Axis 2: (-0.01, 0.91, -0.42) - Axis 3: (0.93, -0.15, -0.33) + Axis 1: (0.36, -0.82, 0.44) + Axis 2: (-0.50, 0.23, 0.84) + Axis 3: (0.79, 0.52, 0.33) Rotation applied: x=-47.3°, y=6.3°, z=-34.4°. diff --git a/0K/text/rot_204.txt b/0K/text/rot_204.txt index b9a5914aca6a1f7b9ea918d30e92a7bd0043696d..d2b98e7692e86e109a1f7cc15f72175714677046 100644 --- a/0K/text/rot_204.txt +++ b/0K/text/rot_204.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-70.91, 2.38, 56.52) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-40.89, -0.14, 25.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.16, -0.46) - Axis 2: (-0.11, 0.86, 0.50) - Axis 3: (0.48, 0.48, -0.73) + Axis 1: (-0.20, -0.92, -0.33) + Axis 2: (0.15, -0.36, 0.92) + Axis 3: (0.97, -0.13, -0.21) Rotation applied: x=104.9°, y=-24.7°, z=-113.2°. diff --git a/0K/text/rot_205.txt b/0K/text/rot_205.txt index 581c79134ab79b7ece5a3798155b99f1ca95d69e..4d1ad856b55a89009735fcdc04591827df5a513c 100644 --- a/0K/text/rot_205.txt +++ b/0K/text/rot_205.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-29.68, 85.03, 10.79) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-11.64, 45.67, 9.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, -0.38, -0.90) - Axis 2: (-0.98, 0.08, 0.20) - Axis 3: (0.01, -0.92, 0.39) + Axis 1: (0.95, 0.27, -0.15) + Axis 2: (0.27, -0.49, 0.83) + Axis 3: (0.16, -0.83, -0.54) Rotation applied: x=-15.9°, y=27.0°, z=59.5°. diff --git a/0K/text/rot_206.txt b/0K/text/rot_206.txt index 1ad947bfdf7db575bf5740b44a5ef10a68393072..614dc467bbbf080517ed06c6baaf9f1f6ea03e5e 100644 --- a/0K/text/rot_206.txt +++ b/0K/text/rot_206.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (16.48, 80.57, -38.26) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (3.20, 42.67, -22.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.22, -0.75) - Axis 2: (0.77, 0.01, -0.64) - Axis 3: (0.13, 0.98, 0.17) + Axis 1: (0.79, -0.33, -0.52) + Axis 2: (0.59, 0.62, 0.51) + Axis 3: (0.16, -0.71, 0.68) Rotation applied: x=-162.3°, y=-27.8°, z=105.4°. diff --git a/0K/text/rot_207.txt b/0K/text/rot_207.txt index 00e462557df6fe0605b4ff0664efe0de0c3dd7c9..e859019011c733c3de18837ff62625b06d39ecdc 100644 --- a/0K/text/rot_207.txt +++ b/0K/text/rot_207.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (1.68, 12.89, -89.77) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-3.92, 10.02, -46.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.23, -0.39) - Axis 2: (-0.02, 0.84, 0.54) - Axis 3: (0.45, 0.49, -0.75) + Axis 1: (-0.04, 0.98, 0.21) + Axis 2: (0.90, 0.13, -0.41) + Axis 3: (-0.43, 0.17, -0.89) Rotation applied: x=-130.6°, y=23.4°, z=64.3°. diff --git a/0K/text/rot_208.txt b/0K/text/rot_208.txt index f50349f95b5387e8ac77dc2857a553b70be6acd2..541a1e4e653a0d60ecac9e2d0776635392d81aa1 100644 --- a/0K/text/rot_208.txt +++ b/0K/text/rot_208.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-39.91, -8.05, -81.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-15.82, -4.65, -45.23) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.26, 0.76) - Axis 2: (-0.63, 0.74, -0.23) - Axis 3: (0.50, 0.62, 0.61) + Axis 1: (-0.54, 0.83, 0.10) + Axis 2: (0.84, 0.54, 0.03) + Axis 3: (0.03, -0.10, 0.99) Rotation applied: x=-162.9°, y=24.5°, z=-99.8°. diff --git a/0K/text/rot_209.txt b/0K/text/rot_209.txt index 2cec111466ba084a5216f36eb42c548d1e817b0d..51a7f405a5f0c6e80245cb0d304bfa9aa98fd14a 100644 --- a/0K/text/rot_209.txt +++ b/0K/text/rot_209.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (45.94, -25.97, 73.77) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (29.20, -13.00, 35.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.36, 0.21) - Axis 2: (-0.27, -0.89, 0.37) - Axis 3: (0.31, 0.28, 0.91) + Axis 1: (0.51, 0.86, -0.10) + Axis 2: (0.36, -0.32, -0.88) + Axis 3: (0.78, -0.41, 0.46) Rotation applied: x=89.3°, y=-39.1°, z=59.8°. diff --git a/0K/text/rot_21.txt b/0K/text/rot_21.txt index ee48d6ec3f4df2187771271a7689b9cc02e90fdb..8b5ba37e3a0a327a66ef88d2c38f654fd4b961de 100644 --- a/0K/text/rot_21.txt +++ b/0K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (13.08, -20.71, 87.34) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (12.62, -10.37, 45.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.36, -0.19) - Axis 2: (0.40, 0.87, -0.29) - Axis 3: (-0.06, 0.34, 0.94) + Axis 1: (-0.52, -0.85, -0.05) + Axis 2: (0.66, -0.37, -0.65) + Axis 3: (-0.53, 0.37, -0.76) Rotation applied: x=58.7°, y=-43.5°, z=80.0°. diff --git a/0K/text/rot_210.txt b/0K/text/rot_210.txt index a4b8754c2ce17660cce3178a50f091c318a64d51..f78aca83e28d469e94c17a1feea77b1404159e85 100644 --- a/0K/text/rot_210.txt +++ b/0K/text/rot_210.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-62.95, -62.92, 17.52) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-36.88, -30.40, 5.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.32, -0.15) - Axis 2: (-0.20, -0.13, 0.97) - Axis 3: (0.29, 0.94, 0.19) + Axis 1: (0.07, 0.11, 0.99) + Axis 2: (-0.32, 0.94, -0.08) + Axis 3: (0.94, 0.32, -0.10) Rotation applied: x=86.5°, y=38.3°, z=-100.9°. diff --git a/0K/text/rot_211.txt b/0K/text/rot_211.txt index a879d78fb2d2e9c1536d95665148d2461a1b8891..01b1d52a936401e3acfed508248e37bb9dc5485f 100644 --- a/0K/text/rot_211.txt +++ b/0K/text/rot_211.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-51.29, 72.59, -18.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-31.60, 35.59, -7.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.21, -0.06) - Axis 2: (0.00, -0.28, 0.96) - Axis 3: (-0.22, 0.94, 0.27) + Axis 1: (-0.24, -0.01, 0.97) + Axis 2: (0.44, 0.89, 0.12) + Axis 3: (0.87, -0.45, 0.20) Rotation applied: x=-109.1°, y=-44.0°, z=104.1°. diff --git a/0K/text/rot_212.txt b/0K/text/rot_212.txt index a96ea028d6fa93dccc16dd6adc267096e4f683dc..3bce3c0de9c7947706ba0ac1ebdbd9e622047b4c 100644 --- a/0K/text/rot_212.txt +++ b/0K/text/rot_212.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (6.21, -27.10, -86.34) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (3.20, -19.81, -43.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.92, 0.10) - Axis 2: (0.78, 0.37, -0.50) - Axis 3: (0.50, 0.11, 0.86) + Axis 1: (0.82, 0.55, -0.19) + Axis 2: (0.51, -0.53, 0.67) + Axis 3: (0.27, -0.64, -0.72) Rotation applied: x=-112.6°, y=31.4°, z=-162.2°. diff --git a/0K/text/rot_213.txt b/0K/text/rot_213.txt index 00496358bd26a607d459305d3f2c5df6579527aa..dd5276d75a79344106454bba9f4e9f648b1e3840 100644 --- a/0K/text/rot_213.txt +++ b/0K/text/rot_213.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-62.28, 62.50, 21.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-28.85, 35.82, 14.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.50, 0.84) - Axis 2: (0.83, 0.36, -0.43) - Axis 3: (-0.52, 0.78, -0.34) + Axis 1: (0.65, 0.67, -0.35) + Axis 2: (-0.64, 0.25, -0.72) + Axis 3: (0.40, -0.70, -0.59) Rotation applied: x=-0.8°, y=30.9°, z=94.7°. diff --git a/0K/text/rot_214.txt b/0K/text/rot_214.txt index abc2ab7204df241d4667d8e87ebeba97f45399a4..73f21719d358d7739780164332e2fb6dd851a36f 100644 --- a/0K/text/rot_214.txt +++ b/0K/text/rot_214.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (26.80, 72.16, -47.99) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (19.01, 38.26, -22.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.57, -0.48) - Axis 2: (-0.65, 0.76, -0.01) - Axis 3: (-0.37, -0.31, 0.88) + Axis 1: (0.84, -0.52, -0.18) + Axis 2: (0.21, 0.01, 0.98) + Axis 3: (0.50, 0.86, -0.12) Rotation applied: x=-57.1°, y=51.1°, z=-8.8°. diff --git a/0K/text/rot_215.txt b/0K/text/rot_215.txt index c3d28f705765ff52e42f1190c578b79666636a94..590e0f41fa722d3a3206aee924455aa897a19e46 100644 --- a/0K/text/rot_215.txt +++ b/0K/text/rot_215.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (28.64, 61.00, 60.72) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (14.48, 36.35, 28.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, -0.83, 0.42) - Axis 2: (-0.89, 0.20, -0.41) - Axis 3: (-0.25, 0.52, 0.81) + Axis 1: (0.84, -0.50, 0.21) + Axis 2: (-0.31, -0.13, 0.94) + Axis 3: (-0.44, -0.86, -0.26) Rotation applied: x=103.5°, y=-32.1°, z=139.8°. diff --git a/0K/text/rot_216.txt b/0K/text/rot_216.txt index 0532d4eb687adef5b287d8746e0e5c7bd486d8e6..8ad69821dca03a1df7dbad8dc486cdc5a400ded8 100644 --- a/0K/text/rot_216.txt +++ b/0K/text/rot_216.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-84.46, -22.91, 23.87) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-45.96, -12.51, 6.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.19, -0.71) - Axis 2: (-0.46, 0.65, 0.60) - Axis 3: (0.58, 0.73, -0.36) + Axis 1: (-0.13, 0.80, 0.58) + Axis 2: (0.09, 0.59, -0.80) + Axis 3: (0.99, 0.05, 0.15) Rotation applied: x=120.0°, y=-2.4°, z=-106.6°. diff --git a/0K/text/rot_217.txt b/0K/text/rot_217.txt index 04255bc40d548d0f77899a297e0dff5c27434e6c..e925ccd17fd5b1eafc5301101f0fcfa35bd9fff6 100644 --- a/0K/text/rot_217.txt +++ b/0K/text/rot_217.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-85.21, -27.59, -14.33) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-45.88, -14.46, -1.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.46, 0.79) - Axis 2: (0.08, 0.84, 0.53) - Axis 3: (0.91, -0.28, 0.31) + Axis 1: (-0.27, 0.80, 0.54) + Axis 2: (-0.46, 0.38, -0.80) + Axis 3: (0.84, 0.47, -0.26) Rotation applied: x=-53.1°, y=1.9°, z=139.3°. diff --git a/0K/text/rot_218.txt b/0K/text/rot_218.txt index 807b85b1a3a8990233f72d11ec807ff92571724b..ed28bf3eaafa9364c37142e227f2b2eaa422d9ee 100644 --- a/0K/text/rot_218.txt +++ b/0K/text/rot_218.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (22.31, 14.21, 86.77) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (12.84, 1.82, 46.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.82, 0.57) - Axis 2: (-0.70, 0.46, 0.54) - Axis 3: (0.70, 0.35, 0.62) + Axis 1: (-0.86, 0.46, 0.22) + Axis 2: (0.51, 0.84, 0.20) + Axis 3: (0.09, -0.28, 0.96) Rotation applied: x=37.8°, y=-16.2°, z=6.5°. diff --git a/0K/text/rot_219.txt b/0K/text/rot_219.txt index c339372b49a1cf74539c452a7342fa0c5bb84d66..936784b7fb74f8d2d4cabf89c2b763062d3aa184 100644 --- a/0K/text/rot_219.txt +++ b/0K/text/rot_219.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-87.96, -21.58, -4.98) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-45.29, -14.54, -7.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, 0.27, 0.92) - Axis 2: (-0.62, 0.78, -0.03) - Axis 3: (0.73, 0.56, -0.39) + Axis 1: (0.31, -0.95, -0.02) + Axis 2: (-0.47, -0.17, 0.87) + Axis 3: (0.83, 0.26, 0.50) Rotation applied: x=154.7°, y=-21.9°, z=-111.8°. diff --git a/0K/text/rot_22.txt b/0K/text/rot_22.txt index bcc4070896bbc0ac1f5c064f4cc05ed458f7735f..27aef357faf5f7bc5c3688180cca78755296be20 100644 --- a/0K/text/rot_22.txt +++ b/0K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-14.24, -63.03, 63.65) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.46, -30.58, 35.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.31, 0.74) - Axis 2: (0.75, -0.11, 0.66) - Axis 3: (-0.28, -0.95, 0.17) + Axis 1: (-0.89, -0.13, -0.43) + Axis 2: (-0.26, 0.94, 0.24) + Axis 3: (0.37, 0.32, -0.87) Rotation applied: x=26.5°, y=10.0°, z=-126.9°. diff --git a/0K/text/rot_220.txt b/0K/text/rot_220.txt index 5b53f024634d817570c7e143a74692fb20a501f5..38804c5f224f03cc02182c796bca3842791bed7b 100644 --- a/0K/text/rot_220.txt +++ b/0K/text/rot_220.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-24.61, -9.22, 86.82) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-11.45, -10.46, 45.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, -0.94, 0.25) - Axis 2: (-0.94, 0.28, 0.20) - Axis 3: (0.26, 0.19, 0.95) + Axis 1: (-0.92, 0.37, -0.15) + Axis 2: (0.21, 0.77, 0.61) + Axis 3: (0.33, 0.53, -0.78) Rotation applied: x=51.8°, y=-47.5°, z=4.4°. diff --git a/0K/text/rot_221.txt b/0K/text/rot_221.txt index 16fb923113e35274ea2e32f51c6a7306554440c6..2fa2a939ff29e33b02b467460cd1305a1389479c 100644 --- a/0K/text/rot_221.txt +++ b/0K/text/rot_221.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-46.09, 78.09, -2.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-25.30, 40.70, 4.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.10, 0.75) - Axis 2: (0.75, -0.02, 0.66) - Axis 3: (-0.08, -1.00, 0.06) + Axis 1: (0.61, 0.30, 0.73) + Axis 2: (0.37, 0.71, -0.60) + Axis 3: (0.70, -0.63, -0.33) Rotation applied: x=-54.3°, y=-14.5°, z=63.4°. diff --git a/0K/text/rot_222.txt b/0K/text/rot_222.txt index bd664b57157309412e8f0fcd936055f8eddca2c1..dbbd6972f7557a3689b250db789dc099991aff2c 100644 --- a/0K/text/rot_222.txt +++ b/0K/text/rot_222.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-87.03, -19.23, 16.86) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-47.45, -5.31, 6.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.80, -0.02) - Axis 2: (-0.22, -0.14, 0.97) - Axis 3: (0.77, 0.58, 0.26) + Axis 1: (0.14, -0.09, 0.99) + Axis 2: (0.26, 0.96, 0.05) + Axis 3: (0.96, -0.25, -0.16) Rotation applied: x=77.1°, y=42.9°, z=-141.2°. diff --git a/0K/text/rot_223.txt b/0K/text/rot_223.txt index cae8a6db88898ad100327f05addd09a35471301b..6f36c3f77d5429edc323e43d545aebbe2b571a87 100644 --- a/0K/text/rot_223.txt +++ b/0K/text/rot_223.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-16.02, 73.79, 50.26) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-6.05, 42.19, 22.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.77, 0.22) - Axis 2: (0.38, -0.03, 0.92) - Axis 3: (-0.70, 0.64, 0.31) + Axis 1: (0.46, -0.36, 0.81) + Axis 2: (0.86, -0.02, -0.50) + Axis 3: (-0.20, -0.93, -0.31) Rotation applied: x=87.6°, y=9.0°, z=144.8°. diff --git a/0K/text/rot_224.txt b/0K/text/rot_224.txt index 50f4e01a225a1b85e875fd1fcfa91e620ee95eae..6855e11e08827c22076a9e5b76aba17ecc653864 100644 --- a/0K/text/rot_224.txt +++ b/0K/text/rot_224.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-83.50, 21.51, 28.15) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-42.63, 16.96, 14.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.90, -0.43) - Axis 2: (-0.27, -0.43, 0.86) - Axis 3: (0.96, -0.07, 0.27) + Axis 1: (0.05, -0.58, 0.81) + Axis 2: (0.75, 0.56, 0.36) + Axis 3: (-0.66, 0.59, 0.46) Rotation applied: x=41.0°, y=40.5°, z=160.7°. diff --git a/0K/text/rot_225.txt b/0K/text/rot_225.txt index e2fb1142f9f585a952b9e2073c34647cd3203c92..c6a27b5b23355f4e95ad7716268c8d1d27a43784 100644 --- a/0K/text/rot_225.txt +++ b/0K/text/rot_225.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-61.15, 29.23, 60.28) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-32.96, 9.96, 33.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.71, 0.29) - Axis 2: (-0.76, 0.52, -0.39) - Axis 3: (-0.13, 0.47, 0.87) + Axis 1: (-0.56, 0.47, -0.69) + Axis 2: (-0.19, -0.88, -0.44) + Axis 3: (0.81, 0.11, -0.58) Rotation applied: x=-3.6°, y=-71.7°, z=35.7°. diff --git a/0K/text/rot_226.txt b/0K/text/rot_226.txt index 75ab6874191dbb1c3da15aee52a2897b9f0d1c57..67192bcd286310a71a2d545625b6771f10874613 100644 --- a/0K/text/rot_226.txt +++ b/0K/text/rot_226.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (52.92, 65.33, 34.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (30.00, 30.67, 21.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, -0.17, 0.95) - Axis 2: (-0.49, 0.82, 0.29) - Axis 3: (0.83, 0.54, -0.15) + Axis 1: (0.76, -0.64, -0.15) + Axis 2: (0.40, 0.63, -0.66) + Axis 3: (-0.51, -0.44, -0.74) Rotation applied: x=-4.3°, y=16.2°, z=5.4°. diff --git a/0K/text/rot_227.txt b/0K/text/rot_227.txt index 9c540ea585090465b4616ca0ff58c920f7109b3e..5e99b8276ad2908eb024654ee11d134879111145 100644 --- a/0K/text/rot_227.txt +++ b/0K/text/rot_227.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (77.06, 36.77, 30.62) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (38.45, 24.67, 15.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.93, -0.34) - Axis 2: (-0.83, 0.32, 0.46) - Axis 3: (-0.54, -0.21, -0.82) + Axis 1: (0.58, -0.52, -0.62) + Axis 2: (0.43, -0.45, 0.78) + Axis 3: (0.69, 0.72, 0.04) Rotation applied: x=168.8°, y=-70.7°, z=75.6°. diff --git a/0K/text/rot_228.txt b/0K/text/rot_228.txt index 717570ae737621bef28d6c2c173ae304cca086c5..b3713dcb528dd443c34e2982c7f7a21679e3b427 100644 --- a/0K/text/rot_228.txt +++ b/0K/text/rot_228.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (72.34, 46.89, -28.22) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (34.62, 28.91, -16.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.65, 0.73) - Axis 2: (-0.60, 0.50, 0.62) - Axis 3: (0.77, 0.57, 0.29) + Axis 1: (0.37, -0.76, -0.54) + Axis 2: (0.81, -0.03, 0.59) + Axis 3: (-0.46, -0.65, 0.60) Rotation applied: x=-165.7°, y=-34.0°, z=61.5°. diff --git a/0K/text/rot_229.txt b/0K/text/rot_229.txt index d977811ae048b049de9e3c480ce32463d81ff2e7..642287a8e7079aabd2447bbd3071eb35a7b336c8 100644 --- a/0K/text/rot_229.txt +++ b/0K/text/rot_229.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (21.22, -6.21, -87.97) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (5.58, -4.04, -47.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.50, -0.54) - Axis 2: (-0.68, 0.70, 0.22) - Axis 3: (-0.27, -0.51, 0.81) + Axis 1: (-0.68, 0.72, -0.14) + Axis 2: (-0.72, -0.61, 0.33) + Axis 3: (-0.15, -0.32, -0.93) Rotation applied: x=-148.9°, y=37.5°, z=95.5°. diff --git a/0K/text/rot_23.txt b/0K/text/rot_23.txt index 6b570b1114ce1e03627b3759d645429f2ba15f44..67b69baae5715735b1a481c6f06c0f05e9aca29c 100644 --- a/0K/text/rot_23.txt +++ b/0K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (50.78, 75.10, -3.03) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (31.24, 36.45, -3.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.18, -0.04) - Axis 2: (0.06, 0.50, 0.86) - Axis 3: (0.18, 0.85, -0.50) + Axis 1: (-0.18, 0.24, 0.95) + Axis 2: (-0.46, 0.84, -0.30) + Axis 3: (0.87, 0.49, 0.03) Rotation applied: x=71.4°, y=58.3°, z=77.1°. diff --git a/0K/text/rot_230.txt b/0K/text/rot_230.txt index 8f9eca892978b2121dbac82e456677058eeaf016..ad8bed0a65a32581ca818b703d322678f9c1c6ee 100644 --- a/0K/text/rot_230.txt +++ b/0K/text/rot_230.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-71.10, -4.21, -56.17) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-37.43, -8.00, -29.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.88, 0.47) - Axis 2: (0.13, 0.46, -0.88) - Axis 3: (0.99, -0.14, 0.08) + Axis 1: (0.44, 0.54, -0.71) + Axis 2: (0.70, -0.71, -0.11) + Axis 3: (-0.57, -0.45, -0.69) Rotation applied: x=-135.2°, y=-20.5°, z=-174.8°. diff --git a/0K/text/rot_231.txt b/0K/text/rot_231.txt index b45cb190fd071f3964012c7082451095caae7676..a7e44e19d17720770c15617083aa8d0b6b4b6449 100644 --- a/0K/text/rot_231.txt +++ b/0K/text/rot_231.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (10.86, -89.84, 6.22) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (10.48, -46.98, -0.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.39, 0.75) - Axis 2: (0.79, 0.54, 0.29) - Axis 3: (0.29, -0.75, 0.60) + Axis 1: (0.92, 0.21, 0.32) + Axis 2: (-0.21, -0.41, 0.89) + Axis 3: (0.31, -0.89, -0.34) Rotation applied: x=162.7°, y=-42.2°, z=-32.9°. diff --git a/0K/text/rot_232.txt b/0K/text/rot_232.txt index f24dd82292d84a9973c9d129c3be09ea1d4a4242..0c8d3f9c41231445281bb46d236a718c03884079 100644 --- a/0K/text/rot_232.txt +++ b/0K/text/rot_232.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (88.43, 10.61, -17.21) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (45.99, 2.55, -13.97) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.70, 0.61) - Axis 2: (-0.61, 0.31, -0.73) - Axis 3: (0.70, 0.64, -0.31) + Axis 1: (0.29, -0.36, 0.89) + Axis 2: (0.39, 0.89, 0.23) + Axis 3: (0.87, -0.28, -0.40) Rotation applied: x=125.7°, y=37.6°, z=65.7°. diff --git a/0K/text/rot_233.txt b/0K/text/rot_233.txt index 85de83428bcf8f8deb75c073331b03138379ccf2..495518e58432ccf9215653960cdf2fed01118e31 100644 --- a/0K/text/rot_233.txt +++ b/0K/text/rot_233.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (52.37, -28.91, 68.18) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (24.85, -20.34, 35.86) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, 0.74, -0.53) - Axis 2: (0.01, -0.58, -0.81) - Axis 3: (0.91, -0.33, 0.25) + Axis 1: (-0.22, 0.78, 0.59) + Axis 2: (0.96, 0.28, -0.02) + Axis 3: (-0.19, 0.56, -0.81) Rotation applied: x=42.4°, y=9.9°, z=-34.2°. diff --git a/0K/text/rot_234.txt b/0K/text/rot_234.txt index 0ab2bb3b03217b1fa62a553f40a4e99a31d39be0..0c3a0b80e1c59bd796de92159cb42967ae67d569 100644 --- a/0K/text/rot_234.txt +++ b/0K/text/rot_234.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (47.44, -76.38, 11.94) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (20.71, -43.28, 3.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.82, 0.02) - Axis 2: (0.28, -0.17, 0.94) - Axis 3: (-0.77, 0.54, 0.33) + Axis 1: (-0.13, -0.15, -0.98) + Axis 2: (0.99, 0.06, -0.14) + Axis 3: (0.08, -0.99, 0.14) Rotation applied: x=74.0°, y=47.4°, z=-34.6°. diff --git a/0K/text/rot_235.txt b/0K/text/rot_235.txt index 9c9e4d206e9e942dbf516dbd1c5d788deea256c7..987bb24506918e28a5f3d31930bfacbd6290a78b 100644 --- a/0K/text/rot_235.txt +++ b/0K/text/rot_235.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (84.51, 29.72, 14.26) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (42.71, 21.13, 6.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, 0.91, -0.39) - Axis 2: (0.69, -0.39, -0.61) - Axis 3: (0.70, 0.16, 0.69) + Axis 1: (-0.40, 0.58, 0.71) + Axis 2: (-0.53, 0.49, -0.69) + Axis 3: (0.75, 0.66, -0.11) Rotation applied: x=-166.1°, y=-64.5°, z=47.1°. diff --git a/0K/text/rot_236.txt b/0K/text/rot_236.txt index f40496180a5e279a893badfa0628c0ca6d052158..43f3a627be133681e934c9cab5a45693566d27a8 100644 --- a/0K/text/rot_236.txt +++ b/0K/text/rot_236.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (0.18, 1.55, -90.69) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.51, 4.34, -47.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.23, -0.39) - Axis 2: (0.04, 0.90, 0.43) - Axis 3: (0.46, 0.37, -0.81) + Axis 1: (0.02, 1.00, 0.09) + Axis 2: (0.90, 0.02, -0.44) + Axis 3: (-0.44, 0.09, -0.89) Rotation applied: x=-133.1°, y=30.3°, z=59.8°. diff --git a/0K/text/rot_237.txt b/0K/text/rot_237.txt index 29d5f1d4941d48a039c75eca99221072ae6b706e..55d0c750fdf37ebfc16cfd5c7d68de8f5b678f4e 100644 --- a/0K/text/rot_237.txt +++ b/0K/text/rot_237.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-32.42, -7.19, -84.41) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-14.60, -9.01, -44.97) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, -0.64, -0.57) - Axis 2: (-0.25, -0.75, 0.61) - Axis 3: (0.82, 0.17, 0.55) + Axis 1: (-0.39, -0.87, 0.30) + Axis 2: (-0.92, 0.36, -0.16) + Axis 3: (-0.03, 0.34, 0.94) Rotation applied: x=-141.2°, y=10.9°, z=-149.5°. diff --git a/0K/text/rot_238.txt b/0K/text/rot_238.txt index a5ba11a9a02be649a5d86b1a36b04e66cdedb04c..641ec1f3e97f0e3e3ae2f5c9761b8f4d424f24ab 100644 --- a/0K/text/rot_238.txt +++ b/0K/text/rot_238.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (77.44, 31.19, -35.48) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (39.11, 14.63, -23.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.45, 0.86) - Axis 2: (0.83, -0.36, 0.43) - Axis 3: (0.50, 0.82, -0.28) + Axis 1: (-0.58, 0.50, -0.64) + Axis 2: (-0.34, -0.86, -0.37) + Axis 3: (0.74, -0.00, -0.67) Rotation applied: x=148.8°, y=26.0°, z=87.1°. diff --git a/0K/text/rot_239.txt b/0K/text/rot_239.txt index e69259a32a721f87ec5cb2bfc3e16eb73c046349..b36192ae4203c691358a483a27cc68e7ab8003b0 100644 --- a/0K/text/rot_239.txt +++ b/0K/text/rot_239.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (33.38, -84.32, -1.66) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (21.72, -42.71, -4.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.20, 0.82) - Axis 2: (-0.66, -0.71, -0.25) - Axis 3: (-0.53, 0.68, -0.51) + Axis 1: (0.87, 0.42, 0.25) + Axis 2: (-0.01, -0.50, 0.87) + Axis 3: (-0.49, 0.76, 0.43) Rotation applied: x=163.6°, y=-35.4°, z=-18.9°. diff --git a/0K/text/rot_24.txt b/0K/text/rot_24.txt index 934a95b0769c6de575d2445fa866c3e67fe48e9a..b72cd9e4563f14d683a0218d16fde7c0fbcf566c 100644 --- a/0K/text/rot_24.txt +++ b/0K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-33.22, 83.37, 13.20) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-21.11, 43.19, 2.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.39, -0.82) - Axis 2: (-0.69, -0.73, 0.00) - Axis 3: (0.59, -0.56, -0.58) + Axis 1: (0.90, 0.44, -0.03) + Axis 2: (-0.11, 0.29, 0.95) + Axis 3: (0.43, -0.85, 0.31) Rotation applied: x=146.2°, y=-31.3°, z=170.1°. diff --git a/0K/text/rot_240.txt b/0K/text/rot_240.txt index d17f9e23d80d412d2c1f6c39d9ba1665a5096286..2580c4f8735aca58f027fd10cd3fcd083c7b78fa 100644 --- a/0K/text/rot_240.txt +++ b/0K/text/rot_240.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (22.99, -32.88, -81.35) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (17.44, -15.12, -42.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.48, 0.42) - Axis 2: (-0.59, 0.29, -0.75) - Axis 3: (-0.24, 0.83, 0.51) + Axis 1: (0.77, -0.44, 0.47) + Axis 2: (0.37, 0.90, 0.24) + Axis 3: (0.53, 0.01, -0.85) Rotation applied: x=-130.5°, y=5.1°, z=-61.0°. diff --git a/0K/text/rot_241.txt b/0K/text/rot_241.txt index 4d85c06ee535aa761901cc21a690f69ee2d4cddf..81dcb27372af44e3c5d64398a18b501925feb45d 100644 --- a/0K/text/rot_241.txt +++ b/0K/text/rot_241.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (16.42, -87.53, 17.20) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (13.68, -44.68, 11.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.21, -0.12) - Axis 2: (0.03, 0.60, 0.80) - Axis 3: (0.24, 0.78, -0.58) + Axis 1: (0.12, 0.28, 0.95) + Axis 2: (0.79, 0.56, -0.27) + Axis 3: (-0.60, 0.78, -0.15) Rotation applied: x=-88.2°, y=-63.0°, z=-117.7°. diff --git a/0K/text/rot_242.txt b/0K/text/rot_242.txt index 09fc0f605cbd77279aa0c0abefcd4cb82e665d73..ba444ac8891f813f308309273187b6c38e527cf1 100644 --- a/0K/text/rot_242.txt +++ b/0K/text/rot_242.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-15.00, -6.21, -89.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-11.71, 1.10, -46.68) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.37, -0.28) - Axis 2: (0.28, 0.91, 0.31) - Axis 3: (0.37, 0.20, -0.91) + Axis 1: (0.22, 0.98, -0.03) + Axis 2: (0.80, -0.20, -0.57) + Axis 3: (-0.56, 0.10, -0.82) Rotation applied: x=-127.7°, y=40.4°, z=51.8°. diff --git a/0K/text/rot_243.txt b/0K/text/rot_243.txt index 8fc9c3a52e8fa2ca93ebc617870d895a4292b31a..f7f5f681885f6fa2340ccc24e54f252312597687 100644 --- a/0K/text/rot_243.txt +++ b/0K/text/rot_243.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-25.30, -36.19, -79.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.71, -16.68, -44.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.49, 0.79) - Axis 2: (-0.93, 0.23, -0.29) - Axis 3: (0.04, 0.84, 0.54) + Axis 1: (-0.92, 0.39, 0.04) + Axis 2: (0.39, 0.92, -0.04) + Axis 3: (0.05, 0.02, 1.00) Rotation applied: x=-163.0°, y=19.1°, z=-65.4°. diff --git a/0K/text/rot_244.txt b/0K/text/rot_244.txt index 62725ce63573284d6a1a20aa339ff020a63ace42..2be5ef7ef184652ac36e0582552ac95433e15851 100644 --- a/0K/text/rot_244.txt +++ b/0K/text/rot_244.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (47.79, 46.60, -61.42) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (29.91, 21.50, -30.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.01, -0.18) - Axis 2: (-0.03, 0.99, 0.12) - Axis 3: (0.18, 0.12, -0.98) + Axis 1: (-0.26, 0.89, 0.37) + Axis 2: (-0.47, 0.22, -0.85) + Axis 3: (0.84, 0.39, -0.36) Rotation applied: x=-80.0°, y=66.6°, z=-66.4°. diff --git a/0K/text/rot_245.txt b/0K/text/rot_245.txt index c0a91d068d4337d5834fffb9fcddbee68c76af2a..48f439b4b0d9a012bd85630bfa34f1bc35a7198c 100644 --- a/0K/text/rot_245.txt +++ b/0K/text/rot_245.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-41.84, -43.34, 67.81) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-26.85, -19.74, 34.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.51, 0.38) - Axis 2: (0.47, 0.05, 0.88) - Axis 3: (-0.43, -0.86, 0.28) + Axis 1: (0.71, 0.21, 0.67) + Axis 2: (0.20, -0.97, 0.10) + Axis 3: (-0.67, -0.07, 0.74) Rotation applied: x=51.8°, y=10.1°, z=-127.1°. diff --git a/0K/text/rot_246.txt b/0K/text/rot_246.txt index 35ec9b52e87b943daf2fc960cb53b6819739454b..e44baf952fb0bec0949abf4529cb388a0f05466f 100644 --- a/0K/text/rot_246.txt +++ b/0K/text/rot_246.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-49.58, -73.16, 20.41) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-21.50, -41.93, 9.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.85, 0.39) - Axis 2: (0.83, 0.10, 0.54) - Axis 3: (-0.42, -0.52, 0.74) + Axis 1: (0.72, -0.21, 0.66) + Axis 2: (-0.66, 0.10, 0.75) + Axis 3: (-0.23, -0.97, -0.07) Rotation applied: x=-177.0°, y=-66.3°, z=-87.0°. diff --git a/0K/text/rot_247.txt b/0K/text/rot_247.txt index 65f8ec34750b8ad6b6e1ae93cad029c0c527fac2..90aafd0f39964a8d5957bd562c27ec3c65f2963a 100644 --- a/0K/text/rot_247.txt +++ b/0K/text/rot_247.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (6.98, -86.88, -25.11) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.00, -46.52, -9.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.40, -0.19) - Axis 2: (-0.14, 0.14, 0.98) - Axis 3: (0.42, 0.91, -0.07) + Axis 1: (0.10, 0.21, -0.97) + Axis 2: (0.86, 0.48, 0.19) + Axis 3: (0.50, -0.85, -0.14) Rotation applied: x=-92.1°, y=-31.4°, z=-121.5°. diff --git a/0K/text/rot_248.txt b/0K/text/rot_248.txt index f05052a44a33544acf65eb234a6d426253660ace..f32c9af3892ba4695a00234b5f2fe2b8a677d122 100644 --- a/0K/text/rot_248.txt +++ b/0K/text/rot_248.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (22.66, 87.53, 7.30) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (7.12, 47.10, 6.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.60, 0.17) - Axis 2: (-0.16, -0.46, 0.87) - Axis 3: (0.60, 0.65, 0.46) + Axis 1: (0.11, 0.13, -0.99) + Axis 2: (0.97, 0.20, 0.13) + Axis 3: (0.21, -0.97, -0.10) Rotation applied: x=-86.9°, y=-54.5°, z=36.9°. diff --git a/0K/text/rot_249.txt b/0K/text/rot_249.txt index 50b0f9f9df12320098055413b3f6619ac1b69b10..4d7159562882856f687a82fb8a3a09570df661c3 100644 --- a/0K/text/rot_249.txt +++ b/0K/text/rot_249.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-71.36, 53.00, -18.07) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-35.15, 29.50, -14.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.74, -0.64) - Axis 2: (0.21, -0.67, -0.71) - Axis 3: (0.96, -0.01, 0.29) + Axis 1: (-0.06, -0.50, -0.87) + Axis 2: (0.90, 0.36, -0.26) + Axis 3: (0.44, -0.79, 0.42) Rotation applied: x=127.9°, y=35.7°, z=-157.0°. diff --git a/0K/text/rot_25.txt b/0K/text/rot_25.txt index cfad24248a275a9146b6ce28204fb118a79d2b2b..01738bc3ffe6d32b92abd554baf3ef7e6e940858 100644 --- a/0K/text/rot_25.txt +++ b/0K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-33.01, -74.98, 38.93) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.05, -40.94, 22.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.72, -0.12) - Axis 2: (-0.52, -0.60, -0.61) - Axis 3: (0.51, 0.36, -0.78) + Axis 1: (-0.45, -0.32, -0.83) + Axis 2: (-0.89, 0.09, 0.45) + Axis 3: (0.07, -0.94, 0.32) Rotation applied: x=-67.9°, y=-77.4°, z=-173.3°. diff --git a/0K/text/rot_250.txt b/0K/text/rot_250.txt index 989d21467da6001d714e244deb1e01e32f7f5748..ca04af43c4f05038be0a2effc10e2231ad60d78b 100644 --- a/0K/text/rot_250.txt +++ b/0K/text/rot_250.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (13.09, -87.48, -20.11) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (7.69, -44.68, -16.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, 0.22, 0.96) - Axis 2: (0.74, 0.61, -0.28) - Axis 3: (0.64, -0.76, 0.05) + Axis 1: (-0.86, -0.30, 0.42) + Axis 2: (-0.51, 0.54, -0.67) + Axis 3: (0.02, 0.79, 0.62) Rotation applied: x=148.9°, y=4.2°, z=-22.6°. diff --git a/0K/text/rot_251.txt b/0K/text/rot_251.txt index 532beb3e623fd0832d5a6e4fcabd439fbb929f78..2d6af08e233876471be84c7c8dce84a694d44d29 100644 --- a/0K/text/rot_251.txt +++ b/0K/text/rot_251.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-21.72, 76.58, -43.48) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-6.37, 40.19, -25.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.51, 0.33) - Axis 2: (-0.24, 0.77, 0.60) - Axis 3: (-0.56, 0.40, -0.73) + Axis 1: (0.19, -0.51, -0.84) + Axis 2: (0.96, -0.10, 0.28) + Axis 3: (-0.22, -0.86, 0.47) Rotation applied: x=136.9°, y=66.9°, z=-177.2°. diff --git a/0K/text/rot_252.txt b/0K/text/rot_252.txt index 199831c9841fe1bf20898dc96fb6d11d527452d8..f31c6fdd0590e3513539fd29cfa3477cc1cbaabb 100644 --- a/0K/text/rot_252.txt +++ b/0K/text/rot_252.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (24.54, 43.72, 75.59) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (17.53, 25.22, 37.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.22, -0.03) - Axis 2: (0.11, -0.58, 0.80) - Axis 3: (-0.20, 0.78, 0.59) + Axis 1: (-0.01, -0.82, 0.57) + Axis 2: (0.74, -0.39, -0.55) + Axis 3: (0.67, 0.41, 0.61) Rotation applied: x=72.7°, y=-8.3°, z=104.0°. diff --git a/0K/text/rot_253.txt b/0K/text/rot_253.txt index ed1e6d9a99585ee774cc0745fe9803d5a5a64b56..6fad37d2ee47f84aec99809d95905f9f96313347 100644 --- a/0K/text/rot_253.txt +++ b/0K/text/rot_253.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-73.52, -42.65, 31.68) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-37.14, -21.18, 22.12) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.31, -0.95) - Axis 2: (-0.09, -0.95, -0.30) - Axis 3: (0.99, -0.06, -0.12) + Axis 1: (-0.20, 0.85, 0.49) + Axis 2: (0.84, -0.11, 0.53) + Axis 3: (0.51, 0.51, -0.69) Rotation applied: x=-27.7°, y=-13.6°, z=148.7°. diff --git a/0K/text/rot_254.txt b/0K/text/rot_254.txt index 331045016732ef45290575c0e6835da9ff59e9fd..e6430651e9a232e322e0aa64ce7bccb48c017f96 100644 --- a/0K/text/rot_254.txt +++ b/0K/text/rot_254.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-74.21, 42.60, -30.11) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-41.71, 21.47, -10.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.27, 0.48) - Axis 2: (0.37, 0.36, 0.85) - Axis 3: (0.40, -0.89, 0.20) + Axis 1: (0.08, 0.56, 0.82) + Axis 2: (0.15, 0.81, -0.57) + Axis 3: (0.99, -0.17, 0.02) Rotation applied: x=-75.7°, y=-12.5°, z=100.0°. diff --git a/0K/text/rot_255.txt b/0K/text/rot_255.txt index 8149502ea9eb71e186fa381d6069cf945bba7bfd..b0b83a3932fdc762502d9b8ecb3e7a11a02b6278 100644 --- a/0K/text/rot_255.txt +++ b/0K/text/rot_255.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-55.21, -28.75, 65.98) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-32.36, -17.88, 30.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.23, -0.32) - Axis 2: (-0.38, 0.73, 0.57) - Axis 3: (-0.10, -0.65, 0.75) + Axis 1: (-0.16, 0.92, 0.36) + Axis 2: (-0.44, 0.27, -0.86) + Axis 3: (0.89, 0.30, -0.36) Rotation applied: x=94.8°, y=-23.5°, z=-83.8°. diff --git a/0K/text/rot_256.txt b/0K/text/rot_256.txt index 3efb4a9f6c9274f468b9b1de9725085a2d5433ba..4079211b9f5b7ba601e3c56f8b02e5ec66c0d278 100644 --- a/0K/text/rot_256.txt +++ b/0K/text/rot_256.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-85.63, -18.13, -23.81) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-46.54, -10.13, -6.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.52, 0.69) - Axis 2: (0.10, 0.76, 0.64) - Axis 3: (0.86, -0.39, 0.33) + Axis 1: (-0.25, 0.74, 0.62) + Axis 2: (-0.37, 0.52, -0.77) + Axis 3: (0.89, 0.42, -0.14) Rotation applied: x=-61.6°, y=-0.2°, z=134.5°. diff --git a/0K/text/rot_257.txt b/0K/text/rot_257.txt index 3a8dc70b8d6636cd3aaed8ab1ff1c7906b09221b..31828906451823e83a57e3619f6436e6b158ab94 100644 --- a/0K/text/rot_257.txt +++ b/0K/text/rot_257.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-9.97, 21.80, -87.48) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.21, 5.97, -47.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.63, 0.62) - Axis 2: (-0.59, -0.74, 0.32) - Axis 3: (0.66, -0.22, 0.72) + Axis 1: (0.67, 0.74, 0.03) + Axis 2: (0.72, -0.66, 0.21) + Axis 3: (-0.18, 0.12, 0.98) Rotation applied: x=-150.9°, y=28.3°, z=-170.5°. diff --git a/0K/text/rot_258.txt b/0K/text/rot_258.txt index a54ca967bfa46f525bfbd3281ceb4dfbdd452019..ca57bbe60b09f70c02cea05e1fa2e85ea3e8be77 100644 --- a/0K/text/rot_258.txt +++ b/0K/text/rot_258.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-62.78, -51.59, -40.30) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-37.26, -24.03, -18.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.01, 0.47) - Axis 2: (0.09, -0.98, 0.18) - Axis 3: (0.46, 0.20, 0.86) + Axis 1: (-0.38, 0.86, -0.35) + Axis 2: (0.20, -0.29, -0.94) + Axis 3: (0.90, 0.42, 0.06) Rotation applied: x=-43.8°, y=58.6°, z=146.8°. diff --git a/0K/text/rot_259.txt b/0K/text/rot_259.txt index f801d9c790c09dac4b2bdae478eb4ff3c47958dc..9cc9303fc84b9ad79a8cc629c8bce276f115de83 100644 --- a/0K/text/rot_259.txt +++ b/0K/text/rot_259.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (15.15, 38.88, -80.54) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (2.37, 21.91, -42.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.06, -0.57) - Axis 2: (0.43, -0.60, -0.68) - Axis 3: (0.38, 0.80, -0.46) + Axis 1: (-0.43, 0.81, 0.39) + Axis 2: (0.86, 0.50, -0.10) + Axis 3: (-0.28, 0.30, -0.91) Rotation applied: x=-140.4°, y=4.6°, z=81.5°. diff --git a/0K/text/rot_26.txt b/0K/text/rot_26.txt index ce4d8657ce9feffeefa6532c9aa7a7649b4e482b..38e4ddc5a6f04a1b7ab0c9b6923278941e7a2ec8 100644 --- a/0K/text/rot_26.txt +++ b/0K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (89.57, -7.67, 12.10) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (48.07, 0.18, 2.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.33, 0.78) - Axis 2: (-0.36, 0.92, 0.15) - Axis 3: (-0.76, -0.20, -0.61) + Axis 1: (-0.01, 0.98, 0.18) + Axis 2: (-0.31, 0.17, -0.94) + Axis 3: (0.95, 0.07, -0.30) Rotation applied: x=152.7°, y=-38.4°, z=51.0°. diff --git a/0K/text/rot_260.txt b/0K/text/rot_260.txt index b83b37e1d548b1039d001ca8d927696934891ccb..85278af17749753d4b7b88cac92d2648ffc7f23b 100644 --- a/0K/text/rot_260.txt +++ b/0K/text/rot_260.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-66.63, -48.53, -37.85) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-31.19, -29.31, -22.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.56, 0.77) - Axis 2: (-0.60, 0.52, -0.61) - Axis 3: (0.74, 0.65, -0.18) + Axis 1: (0.39, -0.78, 0.49) + Axis 2: (0.84, 0.09, -0.53) + Axis 3: (0.37, 0.62, 0.69) Rotation applied: x=-164.5°, y=-27.1°, z=-115.0°. diff --git a/0K/text/rot_261.txt b/0K/text/rot_261.txt index f0821163722b58238f7e3e37709c984d4402373d..a555dc2b06300b5ff513bba29415c50e9a649e2f 100644 --- a/0K/text/rot_261.txt +++ b/0K/text/rot_261.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-35.91, -4.66, 83.17) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-23.57, -5.16, 41.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.09, -0.00) - Axis 2: (-0.08, 0.88, 0.47) - Axis 3: (0.04, -0.47, 0.88) + Axis 1: (0.09, 0.98, 0.17) + Axis 2: (-0.64, 0.19, -0.75) + Axis 3: (0.77, 0.04, -0.64) Rotation applied: x=74.2°, y=-33.9°, z=-83.7°. diff --git a/0K/text/rot_262.txt b/0K/text/rot_262.txt index e0bbd4990d1ad20b904a35b7e39f097fe1f48ace..0511b2062ccc3b1799b4cd7269d751763a622c7b 100644 --- a/0K/text/rot_262.txt +++ b/0K/text/rot_262.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-5.40, 74.61, -51.30) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (2.92, 39.26, -27.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.53, 0.03) - Axis 2: (-0.46, 0.77, 0.43) - Axis 3: (0.25, -0.36, 0.90) + Axis 1: (-0.51, 0.52, 0.69) + Axis 2: (0.78, -0.06, 0.62) + Axis 3: (0.36, 0.85, -0.38) Rotation applied: x=-150.0°, y=86.6°, z=-102.9°. diff --git a/0K/text/rot_263.txt b/0K/text/rot_263.txt index 71a675f9d8a9d84c00b0da2e0547551a657ea815..514965ed43f260a0e743b62f2510ff05e0aa2301 100644 --- a/0K/text/rot_263.txt +++ b/0K/text/rot_263.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-54.10, 12.84, -71.67) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-28.56, 12.47, -36.69) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.84, 0.05) - Axis 2: (0.84, 0.54, -0.01) - Axis 3: (0.04, -0.04, 1.00) + Axis 1: (0.68, 0.66, -0.31) + Axis 2: (0.19, -0.56, -0.80) + Axis 3: (0.71, -0.49, 0.51) Rotation applied: x=-100.3°, y=62.5°, z=36.6°. diff --git a/0K/text/rot_264.txt b/0K/text/rot_264.txt index c167a9ced3882bede10e36b08bbe85675462462c..ba0b9d1fab8b193e2a0e219ea76c16c1371dd824 100644 --- a/0K/text/rot_264.txt +++ b/0K/text/rot_264.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-0.41, 65.64, 62.60) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-2.51, 38.25, 29.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.00, -0.92, 0.39) - Axis 2: (0.89, 0.18, 0.42) - Axis 3: (-0.46, 0.35, 0.82) + Axis 1: (-0.97, 0.10, -0.21) + Axis 2: (0.23, 0.28, -0.93) + Axis 3: (0.03, 0.96, 0.29) Rotation applied: x=101.5°, y=-31.9°, z=165.9°. diff --git a/0K/text/rot_265.txt b/0K/text/rot_265.txt index b5b093523c0c8ab66e4cd3913e40bacc7fbeffca..b4e3862c1d3abd026b1eaf9e12ebbb8cd9ef5a3f 100644 --- a/0K/text/rot_265.txt +++ b/0K/text/rot_265.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-46.62, -60.25, -49.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-28.96, -27.98, -26.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.15, 0.02) - Axis 2: (0.12, 0.89, -0.44) - Axis 3: (0.09, 0.43, 0.90) + Axis 1: (0.09, -0.73, 0.68) + Axis 2: (-0.53, 0.54, 0.65) + Axis 3: (0.85, 0.41, 0.34) Rotation applied: x=-90.7°, y=87.7°, z=96.1°. diff --git a/0K/text/rot_266.txt b/0K/text/rot_266.txt index 23fa120a6e494a91247b84650b262bc329afa51f..2b3324bc66f926f6db510d690776ba14e13b54e2 100644 --- a/0K/text/rot_266.txt +++ b/0K/text/rot_266.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (65.26, 31.13, -54.77) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (32.50, 12.90, -33.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.63, 0.74) - Axis 2: (0.93, -0.08, 0.37) - Axis 3: (-0.29, -0.77, 0.57) + Axis 1: (0.74, -0.20, 0.65) + Axis 2: (-0.21, -0.98, -0.06) + Axis 3: (-0.64, 0.09, 0.76) Rotation applied: x=160.4°, y=41.5°, z=104.1°. diff --git a/0K/text/rot_267.txt b/0K/text/rot_267.txt index 1e49ac594c30e5ddfa9d0fe34df384e5c40b506a..ceb5cb3fd1996d0c74c7d544ef2b940282a40762 100644 --- a/0K/text/rot_267.txt +++ b/0K/text/rot_267.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (74.20, -51.57, -7.93) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (42.43, -22.48, -3.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.51, 0.29) - Axis 2: (-0.04, 0.54, 0.84) - Axis 3: (-0.58, 0.67, -0.46) + Axis 1: (0.28, 0.39, 0.87) + Axis 2: (0.04, 0.91, -0.42) + Axis 3: (0.96, -0.15, -0.24) Rotation applied: x=-133.2°, y=-53.8°, z=-35.1°. diff --git a/0K/text/rot_268.txt b/0K/text/rot_268.txt index 79dbf58e70ef3879cc141aa2fa5e0d6eeca4864b..65ede9a16b58be373a252360ca3f72718bf8f080 100644 --- a/0K/text/rot_268.txt +++ b/0K/text/rot_268.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (55.71, -69.12, -18.62) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (25.44, -38.56, -13.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.81, -0.35) - Axis 2: (0.30, -0.52, 0.80) - Axis 3: (0.83, -0.27, -0.49) + Axis 1: (-0.11, 0.26, -0.96) + Axis 2: (0.97, 0.22, -0.05) + Axis 3: (0.19, -0.94, -0.28) Rotation applied: x=112.2°, y=53.2°, z=1.7°. diff --git a/0K/text/rot_269.txt b/0K/text/rot_269.txt index 6acd3aea25275762b7824557ba23ff84fa05067b..1c0b22c009ff3518d13095500fa1f027041204a9 100644 --- a/0K/text/rot_269.txt +++ b/0K/text/rot_269.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-21.44, -83.05, -29.50) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-7.16, -46.02, -12.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.66, -0.09) - Axis 2: (-0.02, 0.11, 0.99) - Axis 3: (0.66, 0.74, -0.07) + Axis 1: (0.09, 0.24, -0.97) + Axis 2: (0.97, 0.18, 0.14) + Axis 3: (0.21, -0.95, -0.22) Rotation applied: x=-98.7°, y=-31.7°, z=-135.6°. diff --git a/0K/text/rot_27.txt b/0K/text/rot_27.txt index 4c6368d02ccbc7baa75f247c7fb1e71b266c5f25..242527a14a7ef5f7cf6764c27821310315314856 100644 --- a/0K/text/rot_27.txt +++ b/0K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (11.80, -58.76, -68.08) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (4.17, -27.03, -39.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.19, -0.79) - Axis 2: (-0.46, -0.88, 0.13) - Axis 3: (-0.67, 0.43, 0.60) + Axis 1: (0.53, 0.73, -0.44) + Axis 2: (-0.82, 0.57, -0.04) + Axis 3: (-0.22, -0.38, -0.90) Rotation applied: x=176.7°, y=35.1°, z=2.2°. diff --git a/0K/text/rot_270.txt b/0K/text/rot_270.txt index c2b0ef438e57be681f7c3b796164df47db9bd774..24553b75486230e7ff7089941d216cd74554f465 100644 --- a/0K/text/rot_270.txt +++ b/0K/text/rot_270.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (57.84, 69.71, 4.72) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (28.36, 38.82, -2.49) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.42, 0.89) - Axis 2: (0.96, -0.26, 0.09) - Axis 3: (-0.20, -0.87, -0.45) + Axis 1: (0.81, -0.58, 0.10) + Axis 2: (0.16, 0.38, 0.91) + Axis 3: (0.57, 0.72, -0.40) Rotation applied: x=146.6°, y=-21.7°, z=107.8°. diff --git a/0K/text/rot_271.txt b/0K/text/rot_271.txt index 965f603d3c0f9f5bf33ddf4c47fff3871a06a665..d7cfc1bb9aa473dfda95469c45ca0f6aa5fe81ad 100644 --- a/0K/text/rot_271.txt +++ b/0K/text/rot_271.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (7.22, -90.41, 1.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-0.93, -47.97, 3.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.42, 0.79) - Axis 2: (-0.88, 0.34, -0.32) - Axis 3: (0.14, 0.84, 0.53) + Axis 1: (-0.95, -0.01, -0.32) + Axis 2: (-0.29, 0.43, 0.85) + Axis 3: (0.13, 0.90, -0.41) Rotation applied: x=-13.0°, y=38.9°, z=-132.9°. diff --git a/0K/text/rot_272.txt b/0K/text/rot_272.txt index be35514901d3de63ec6fcf28fff95a3b7e16f86e..c55885085954c77b24145e71ce9e241a630ebe05 100644 --- a/0K/text/rot_272.txt +++ b/0K/text/rot_272.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-39.64, 4.31, -81.47) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-16.16, 4.86, -45.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.72, 0.59) - Axis 2: (-0.89, 0.46, -0.01) - Axis 3: (0.26, 0.52, 0.81) + Axis 1: (-0.82, 0.46, 0.34) + Axis 2: (-0.55, -0.79, -0.27) + Axis 3: (0.15, -0.41, 0.90) Rotation applied: x=-162.2°, y=44.6°, z=-75.1°. diff --git a/0K/text/rot_273.txt b/0K/text/rot_273.txt index 2b5d6a005582e0bb55e58268487e5d2613888ebf..0a7d2c14b542efb91615fade79db890f1f4b33d4 100644 --- a/0K/text/rot_273.txt +++ b/0K/text/rot_273.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-0.71, 90.36, 7.87) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-5.55, 47.79, 1.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.45, -0.67) - Axis 2: (0.80, 0.46, -0.39) - Axis 3: (-0.13, 0.76, 0.63) + Axis 1: (0.89, 0.12, -0.44) + Axis 2: (0.37, 0.38, 0.85) + Axis 3: (0.27, -0.92, 0.29) Rotation applied: x=168.9°, y=-48.8°, z=136.8°. diff --git a/0K/text/rot_274.txt b/0K/text/rot_274.txt index 81998cb585f3d715e6817314a9784ce3203e5bed..03e58d215a3f21976d8bcb6fef63441e9238d367 100644 --- a/0K/text/rot_274.txt +++ b/0K/text/rot_274.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (88.90, -9.05, 15.57) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (46.63, -10.20, 6.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.95, -0.11) - Axis 2: (-0.28, -0.19, -0.94) - Axis 3: (0.91, 0.24, -0.32) + Axis 1: (-0.07, 0.28, 0.96) + Axis 2: (0.57, 0.80, -0.19) + Axis 3: (0.82, -0.53, 0.21) Rotation applied: x=66.2°, y=46.9°, z=11.3°. diff --git a/0K/text/rot_275.txt b/0K/text/rot_275.txt index f7826909e00ea4c5a3d10fb50e205d89c96453cc..a1ebb7f8308d96c180a7a3fba52a36197cdfec51 100644 --- a/0K/text/rot_275.txt +++ b/0K/text/rot_275.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (50.32, 73.85, -15.54) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (26.60, 40.04, -2.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, 0.69, 0.72) - Axis 2: (-0.40, 0.65, -0.65) - Axis 3: (0.91, 0.33, -0.23) + Axis 1: (-0.64, 0.38, -0.67) + Axis 2: (-0.70, 0.08, 0.71) + Axis 3: (-0.33, -0.92, -0.22) Rotation applied: x=-58.5°, y=-5.4°, z=-1.3°. diff --git a/0K/text/rot_276.txt b/0K/text/rot_276.txt index b4bba9c7e45aed8b18b4f3bb6dc75e320962b213..426e58d087ef43859071ab9377b765cf8c4bac69 100644 --- a/0K/text/rot_276.txt +++ b/0K/text/rot_276.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (40.93, -19.33, 78.60) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (24.33, -14.61, 38.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.95, 0.06) - Axis 2: (-0.62, -0.15, 0.77) - Axis 3: (0.72, 0.28, 0.64) + Axis 1: (-0.86, -0.06, 0.51) + Axis 2: (0.28, 0.78, 0.56) + Axis 3: (-0.43, 0.62, -0.65) Rotation applied: x=70.7°, y=-11.4°, z=19.5°. diff --git a/0K/text/rot_277.txt b/0K/text/rot_277.txt index af0a4586e37b50b143236a569b50bf7f2a5ec340..59ba5f58ec4e26af7e3d1328466bd58a8b8d91a6 100644 --- a/0K/text/rot_277.txt +++ b/0K/text/rot_277.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (70.30, -51.60, 24.97) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (33.73, -31.93, 12.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.88, 0.38) - Axis 2: (0.41, 0.25, 0.87) - Axis 3: (0.87, -0.40, -0.30) + Axis 1: (0.17, 0.51, 0.84) + Axis 2: (0.90, 0.27, -0.35) + Axis 3: (-0.41, 0.81, -0.41) Rotation applied: x=43.9°, y=42.8°, z=-38.5°. diff --git a/0K/text/rot_278.txt b/0K/text/rot_278.txt index 44accd0c883dbf16a109872683c06d3e9234fe0e..77b42a7eed81316fd790ea30f1bb8b40ec2eaae0 100644 --- a/0K/text/rot_278.txt +++ b/0K/text/rot_278.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (6.69, -69.67, -57.70) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (9.21, -35.69, -30.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.07, 0.61) - Axis 2: (-0.61, 0.05, -0.79) - Axis 3: (-0.02, 1.00, 0.08) + Axis 1: (0.72, -0.34, 0.60) + Axis 2: (-0.55, -0.81, 0.21) + Axis 3: (-0.42, 0.49, 0.77) Rotation applied: x=-145.1°, y=-18.1°, z=-71.8°. diff --git a/0K/text/rot_279.txt b/0K/text/rot_279.txt index 94d5232d3d3f2ad80dad4f524ca39be6f2e163f1..034f0b3b00d19b578a9b21d50745e58fb54d5f05 100644 --- a/0K/text/rot_279.txt +++ b/0K/text/rot_279.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (23.39, 20.07, -85.31) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (7.53, 7.93, -46.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.61, -0.68) - Axis 2: (-0.91, 0.32, 0.27) - Axis 3: (-0.05, -0.73, 0.68) + Axis 1: (-0.91, 0.41, -0.08) + Axis 2: (0.42, 0.90, -0.15) + Axis 3: (-0.01, 0.17, 0.99) Rotation applied: x=-156.1°, y=27.8°, z=115.3°. diff --git a/0K/text/rot_28.txt b/0K/text/rot_28.txt index 4c9d3ccd9b78a9b64343f182c1fefdd17669bac1..21a6f6c08b53e51b46191abb1757c906498dbbc7 100644 --- a/0K/text/rot_28.txt +++ b/0K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (34.56, 39.75, 73.85) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (15.19, 17.31, 42.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.12, 0.82) - Axis 2: (-0.14, 0.99, 0.05) - Axis 3: (-0.81, -0.09, -0.57) + Axis 1: (0.28, -0.92, 0.28) + Axis 2: (-0.96, -0.28, 0.05) + Axis 3: (-0.03, 0.28, 0.96) Rotation applied: x=5.5°, y=-28.2°, z=-25.9°. diff --git a/0K/text/rot_280.txt b/0K/text/rot_280.txt index 035e6fd05533528bc4e93e69efc243970a238d19..32d5218911f6ddb0197082863b19e05a973fbb29 100644 --- a/0K/text/rot_280.txt +++ b/0K/text/rot_280.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-23.66, 56.38, -67.00) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-16.72, 31.85, -31.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.31, 0.06) - Axis 2: (0.20, 0.45, 0.87) - Axis 3: (0.24, 0.84, -0.49) + Axis 1: (-0.09, -0.73, -0.68) + Axis 2: (0.75, 0.40, -0.53) + Axis 3: (0.66, -0.56, 0.51) Rotation applied: x=-102.1°, y=1.1°, z=71.3°. diff --git a/0K/text/rot_281.txt b/0K/text/rot_281.txt index be1432f86f8fdc5af2c7ad26b5f3c17f4b5d33fa..64a3e90f2da48d1dc88f2dd704f097256b2dd29f 100644 --- a/0K/text/rot_281.txt +++ b/0K/text/rot_281.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-75.86, 44.32, -22.55) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-36.92, 28.24, -12.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.99, 0.16) - Axis 2: (0.74, 0.07, -0.67) - Axis 3: (0.67, -0.15, 0.72) + Axis 1: (0.50, 0.28, -0.82) + Axis 2: (-0.65, -0.50, -0.57) + Axis 3: (0.57, -0.82, 0.06) Rotation applied: x=44.7°, y=73.2°, z=148.2°. diff --git a/0K/text/rot_282.txt b/0K/text/rot_282.txt index 12305cdef036de4eee9e85ebaa8928a557ce014d..6e4509c4745863fd5da2b5e0a866000379aaeb07 100644 --- a/0K/text/rot_282.txt +++ b/0K/text/rot_282.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (77.53, -34.31, -32.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (38.02, -20.08, -21.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.75, -0.64) - Axis 2: (0.47, -0.62, 0.62) - Axis 3: (0.87, 0.22, -0.44) + Axis 1: (0.20, -0.51, 0.83) + Axis 2: (0.82, 0.55, 0.14) + Axis 3: (-0.53, 0.66, 0.53) Rotation applied: x=136.9°, y=42.4°, z=42.3°. diff --git a/0K/text/rot_283.txt b/0K/text/rot_283.txt index a8bc4dbdb91340e9e762af86d12c82db6afa02a3..4c365c390e49cb0aa5509d7a0b7558c8e32287cc 100644 --- a/0K/text/rot_283.txt +++ b/0K/text/rot_283.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-36.81, -38.28, -73.54) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-24.33, -21.01, -35.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.61, 0.21) - Axis 2: (-0.52, 0.77, 0.37) - Axis 3: (0.39, -0.18, 0.90) + Axis 1: (0.74, -0.66, -0.11) + Axis 2: (0.24, 0.41, -0.88) + Axis 3: (-0.63, -0.62, -0.46) Rotation applied: x=-90.4°, y=38.5°, z=137.8°. diff --git a/0K/text/rot_284.txt b/0K/text/rot_284.txt index 4570c56932b7010ada6723c4b22c3e8c6d112fb2..b706318fc1a161888bab39025542bc57867193a7 100644 --- a/0K/text/rot_284.txt +++ b/0K/text/rot_284.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-6.40, -89.92, -10.03) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (2.41, -47.75, -5.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.41, 0.44) - Axis 2: (0.58, 0.30, 0.76) - Axis 3: (-0.18, -0.86, 0.47) + Axis 1: (-0.63, 0.06, -0.78) + Axis 2: (0.71, 0.46, -0.54) + Axis 3: (-0.32, 0.89, 0.33) Rotation applied: x=-149.3°, y=-51.3°, z=-80.6°. diff --git a/0K/text/rot_285.txt b/0K/text/rot_285.txt index 95c3a8d506bbf182ab2a6f2eff55484cad1e58c1..76cdab86e5df472269abc17be0cee8cfc7c27ff2 100644 --- a/0K/text/rot_285.txt +++ b/0K/text/rot_285.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-83.26, 13.52, 33.36) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-46.07, 3.67, 13.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.16, -0.67) - Axis 2: (0.27, -0.96, -0.07) - Axis 3: (-0.63, -0.23, 0.74) + Axis 1: (0.07, 1.00, -0.04) + Axis 2: (0.08, -0.05, -1.00) + Axis 3: (0.99, -0.06, 0.08) Rotation applied: x=132.8°, y=-38.9°, z=-122.6°. diff --git a/0K/text/rot_286.txt b/0K/text/rot_286.txt index 2f51a066c9c17e5744fd7901a3429fcc3115bc0d..66dc58f20bcf8922a892fb5afc69768ca6692882 100644 --- a/0K/text/rot_286.txt +++ b/0K/text/rot_286.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (75.92, 26.72, -41.84) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (41.04, 17.83, -17.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.92, -0.27) - Axis 2: (0.13, -0.31, 0.94) - Axis 3: (0.95, -0.25, -0.21) + Axis 1: (0.46, -0.21, 0.86) + Axis 2: (-0.53, 0.71, 0.46) + Axis 3: (0.71, 0.67, -0.22) Rotation applied: x=-89.2°, y=-14.6°, z=-23.0°. diff --git a/0K/text/rot_287.txt b/0K/text/rot_287.txt index cbb5ffc13ad15ef4f9909a966ae5ca055bbda74a..bf6ca57d1cdfa243afe361b4d09d746ae14d7620 100644 --- a/0K/text/rot_287.txt +++ b/0K/text/rot_287.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (90.33, 0.18, 8.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (47.43, -5.40, 6.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, 0.68, -0.65) - Axis 2: (-0.37, -0.73, -0.58) - Axis 3: (0.87, -0.04, -0.50) + Axis 1: (0.02, 0.82, 0.58) + Axis 2: (0.51, 0.49, -0.71) + Axis 3: (0.86, -0.31, 0.41) Rotation applied: x=7.9°, y=46.1°, z=-32.2°. diff --git a/0K/text/rot_288.txt b/0K/text/rot_288.txt index c4baedc4bd0516dcecc3ece82e2cf3ff33bd83d9..a6aee2134a7ee80892ec10859ad5d7b939319571 100644 --- a/0K/text/rot_288.txt +++ b/0K/text/rot_288.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (40.59, 45.97, -66.83) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (18.69, 20.90, -39.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, -0.51, -0.86) - Axis 2: (-1.00, -0.03, -0.06) - Axis 3: (-0.01, -0.86, 0.52) + Axis 1: (-0.92, 0.15, -0.36) + Axis 2: (0.10, 0.99, 0.14) + Axis 3: (0.38, 0.09, -0.92) Rotation applied: x=177.2°, y=28.0°, z=121.8°. diff --git a/0K/text/rot_289.txt b/0K/text/rot_289.txt index 0b8183c8966e2ccab3d1e4de3a47a6039ef6a3a5..ddaed999a56b35d258049e6ed01f171549542e2c 100644 --- a/0K/text/rot_289.txt +++ b/0K/text/rot_289.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (39.21, -68.92, 44.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (25.46, -35.59, 20.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.43, 0.51) - Axis 2: (0.51, 0.86, 0.03) - Axis 3: (0.43, -0.28, 0.86) + Axis 1: (0.74, 0.64, 0.19) + Axis 2: (-0.19, -0.07, 0.98) + Axis 3: (-0.64, 0.76, -0.07) Rotation applied: x=127.5°, y=-50.8°, z=14.7°. diff --git a/0K/text/rot_29.txt b/0K/text/rot_29.txt index 7c0474c6d13d36a3e17d7fd52bca11346d5a4eda..00199bc34143cde800fef8d1c13960257de64e2e 100644 --- a/0K/text/rot_29.txt +++ b/0K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (21.36, -26.78, 83.99) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.06, -9.79, 46.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, 0.73, 0.68) - Axis 2: (0.98, -0.06, 0.18) - Axis 3: (0.17, 0.68, -0.71) + Axis 1: (-0.99, -0.02, 0.17) + Axis 2: (0.05, -0.99, 0.15) + Axis 3: (0.16, 0.16, 0.97) Rotation applied: x=20.3°, y=-32.0°, z=-136.5°. diff --git a/0K/text/rot_290.txt b/0K/text/rot_290.txt index ed2f1ae3b44a1ffe486701325530482e3447a1b6..9fb776968544816c8c0558918265fb338e0b781f 100644 --- a/0K/text/rot_290.txt +++ b/0K/text/rot_290.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-62.60, -20.98, -62.20) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-29.37, -9.33, -36.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.49, 0.86) - Axis 2: (0.89, -0.44, -0.13) - Axis 3: (0.45, 0.75, 0.49) + Axis 1: (0.71, -0.55, -0.43) + Axis 2: (0.54, 0.83, -0.17) + Axis 3: (-0.45, 0.11, -0.89) Rotation applied: x=172.0°, y=28.9°, z=-88.5°. diff --git a/0K/text/rot_291.txt b/0K/text/rot_291.txt index bcb45518de870745c620ff1b531f4758ac5e51a1..1e7f9e69b65bd4672fce684a9342d620b18f19f2 100644 --- a/0K/text/rot_291.txt +++ b/0K/text/rot_291.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-51.67, -68.41, -29.64) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-31.94, -33.35, -13.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.08, 0.48) - Axis 2: (0.27, -0.90, 0.34) - Axis 3: (0.41, 0.42, 0.81) + Axis 1: (-0.53, 0.70, -0.48) + Axis 2: (0.26, -0.40, -0.88) + Axis 3: (0.81, 0.59, -0.03) Rotation applied: x=-25.3°, y=61.4°, z=173.7°. diff --git a/0K/text/rot_292.txt b/0K/text/rot_292.txt index e0d8fda4081f5b6a68b1da7486ca50d98b552a66..b041a599fb6c704d4c6e257f63d5db9b902d9c4f 100644 --- a/0K/text/rot_292.txt +++ b/0K/text/rot_292.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-9.81, -58.17, 68.91) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-5.00, -26.22, 40.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.35, 0.87) - Axis 2: (-0.68, 0.73, -0.03) - Axis 3: (0.65, 0.58, -0.49) + Axis 1: (-0.77, 0.57, 0.28) + Axis 2: (-0.62, -0.77, -0.15) + Axis 3: (0.13, -0.29, 0.95) Rotation applied: x=1.0°, y=-24.0°, z=-169.0°. diff --git a/0K/text/rot_293.txt b/0K/text/rot_293.txt index 6bdb09c41e41d82f81dd7dec32b7fdd368b73814..67c45515f5901fcefcf1daa395d73320e2f350ef 100644 --- a/0K/text/rot_293.txt +++ b/0K/text/rot_293.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (72.52, -48.52, 24.81) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (38.72, -27.55, 7.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.78, -0.60) - Axis 2: (-0.16, -0.62, 0.77) - Axis 3: (0.97, 0.04, 0.23) + Axis 1: (0.47, 0.46, -0.75) + Axis 2: (-0.62, -0.43, -0.65) + Axis 3: (0.62, -0.78, -0.08) Rotation applied: x=112.0°, y=8.5°, z=20.2°. diff --git a/0K/text/rot_294.txt b/0K/text/rot_294.txt index 2080162fd7f7b5db8360241a067b24980b44c6d8..32f3e53dacc516713c14cb5315c72dde8bfa6784 100644 --- a/0K/text/rot_294.txt +++ b/0K/text/rot_294.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (14.93, 26.95, -85.31) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (9.76, 19.33, -42.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, -0.99, 0.11) - Axis 2: (0.80, 0.06, 0.60) - Axis 3: (-0.61, 0.09, 0.79) + Axis 1: (-0.93, -0.21, -0.30) + Axis 2: (0.36, -0.69, -0.63) + Axis 3: (-0.08, -0.69, 0.72) Rotation applied: x=-112.5°, y=24.3°, z=-3.8°. diff --git a/0K/text/rot_295.txt b/0K/text/rot_295.txt index c456eda775d0d349361849fddbb65ba456a74946..b202afcd0926e61831642ba82dbb594ba8f1ba54 100644 --- a/0K/text/rot_295.txt +++ b/0K/text/rot_295.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-68.89, -55.45, 20.19) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-34.49, -29.44, 16.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.56, -0.81) - Axis 2: (-0.05, -0.83, -0.56) - Axis 3: (0.98, 0.05, -0.17) + Axis 1: (0.22, -0.66, -0.72) + Axis 2: (0.87, -0.19, 0.45) + Axis 3: (-0.43, -0.73, 0.53) Rotation applied: x=-42.5°, y=-23.6°, z=157.5°. diff --git a/0K/text/rot_296.txt b/0K/text/rot_296.txt index 596c71ddb324d5593a9f30800b0736d5b4e84c84..df3c48b8fb53aca08630dcbcac9269e9e17a71b1 100644 --- a/0K/text/rot_296.txt +++ b/0K/text/rot_296.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (44.21, -77.64, -15.65) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (28.36, -38.15, -7.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.13, 0.33) - Axis 2: (0.24, 0.45, 0.86) - Axis 3: (-0.26, 0.88, -0.39) + Axis 1: (0.47, 0.18, 0.87) + Axis 2: (0.41, 0.83, -0.39) + Axis 3: (0.79, -0.53, -0.32) Rotation applied: x=-134.2°, y=-48.8°, z=-59.8°. diff --git a/0K/text/rot_297.txt b/0K/text/rot_297.txt index 749186b5c6a67597a865fbfa75caebb342dfa3ac..40f680d1ed5337daf52631cac9e49faa366b9b6d 100644 --- a/0K/text/rot_297.txt +++ b/0K/text/rot_297.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (66.57, -14.82, 59.81) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (31.58, -11.33, 34.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.30, 0.90) - Axis 2: (0.38, 0.83, 0.41) - Axis 3: (0.86, -0.48, 0.16) + Axis 1: (0.15, 0.97, 0.18) + Axis 2: (0.92, -0.08, -0.37) + Axis 3: (-0.35, 0.22, -0.91) Rotation applied: x=10.8°, y=3.8°, z=-54.1°. diff --git a/0K/text/rot_298.txt b/0K/text/rot_298.txt index 686616b38e54115c55c9116a31079c6893306066..113b4b2112cc2950f05f6b03219e45109dbcf6b4 100644 --- a/0K/text/rot_298.txt +++ b/0K/text/rot_298.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (61.60, 5.11, -66.39) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (32.68, 8.45, -34.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.90, 0.44) - Axis 2: (0.28, 0.41, 0.87) - Axis 3: (0.96, -0.16, -0.24) + Axis 1: (-0.56, -0.50, -0.66) + Axis 2: (-0.68, 0.73, 0.03) + Axis 3: (-0.47, -0.47, 0.75) Rotation applied: x=-131.8°, y=-11.7°, z=2.5°. diff --git a/0K/text/rot_299.txt b/0K/text/rot_299.txt index 217031e265d4e6d2bb2631077de40cb06bacfd94..b718dcbc2b87591c83f322685357d200c585a5c5 100644 --- a/0K/text/rot_299.txt +++ b/0K/text/rot_299.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-45.56, -56.44, 54.47) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-21.62, -27.18, 33.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, -0.11, 0.90) - Axis 2: (-0.15, 0.97, 0.19) - Axis 3: (0.89, 0.21, -0.39) + Axis 1: (-0.33, 0.82, 0.46) + Axis 2: (0.93, 0.23, 0.28) + Axis 3: (-0.12, -0.52, 0.85) Rotation applied: x=-14.1°, y=-25.0°, z=162.5°. diff --git a/0K/text/rot_3.txt b/0K/text/rot_3.txt index 317d281cc6f5ae190fb7eebc9a14bc7cd85c9788..1dd60300bfe5fedc1bda10ff2f36324a9e3fffaf 100644 --- a/0K/text/rot_3.txt +++ b/0K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-1.99, -39.59, 81.59) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.91, -24.71, 41.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.51, 0.17) - Axis 2: (-0.22, 0.61, 0.76) - Axis 3: (-0.49, 0.60, -0.63) + Axis 1: (-0.21, 0.85, 0.49) + Axis 2: (0.87, -0.06, 0.48) + Axis 3: (0.44, 0.53, -0.73) Rotation applied: x=64.4°, y=-11.3°, z=-55.7°. diff --git a/0K/text/rot_30.txt b/0K/text/rot_30.txt index 7cb388b61e1147b5dabecd48ca577a3446e2574b..407e4fc2f199d20651e4ead8659c135a5450870e 100644 --- a/0K/text/rot_30.txt +++ b/0K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (54.75, 72.28, 2.46) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (32.46, 35.21, 4.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.03, -0.81) - Axis 2: (-0.44, 0.85, 0.29) - Axis 3: (0.68, 0.53, -0.51) + Axis 1: (0.72, -0.63, -0.28) + Axis 2: (0.11, 0.51, -0.86) + Axis 3: (-0.68, -0.59, -0.43) Rotation applied: x=-14.2°, y=36.7°, z=4.7°. diff --git a/0K/text/rot_300.txt b/0K/text/rot_300.txt index 10e3f33aa6cbbd8bac846f5bf6eb56659e6c5fb8..c5cf509ff33bf7b2b55004d42411e313163fdd5f 100644 --- a/0K/text/rot_300.txt +++ b/0K/text/rot_300.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (4.56, -87.92, -21.86) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (7.94, -45.63, -13.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.21, 0.66) - Axis 2: (0.69, 0.30, 0.65) - Axis 3: (0.07, -0.93, 0.36) + Axis 1: (-0.80, 0.04, -0.60) + Axis 2: (-0.49, -0.63, 0.60) + Axis 3: (-0.36, 0.77, 0.52) Rotation applied: x=-163.6°, y=-39.5°, z=-60.9°. diff --git a/0K/text/rot_301.txt b/0K/text/rot_301.txt index d21a84a18ce3878aa62882b6fb57fb428c9abffb..996cfdbff766b28a3dc7c73a83e3b4b88cdad4f5 100644 --- a/0K/text/rot_301.txt +++ b/0K/text/rot_301.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-81.58, -35.23, 18.22) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-40.86, -23.90, 8.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.91, -0.40) - Axis 2: (0.74, -0.36, 0.56) - Axis 3: (0.65, 0.22, -0.73) + Axis 1: (0.47, -0.56, 0.68) + Axis 2: (-0.52, 0.44, 0.73) + Axis 3: (0.71, 0.70, 0.08) Rotation applied: x=-173.4°, y=-65.6°, z=-122.6°. diff --git a/0K/text/rot_302.txt b/0K/text/rot_302.txt index fa3b561a73524e8d6d0dadad40c5932536ce476d..d97bf64a8754b939f9e8df1881dec596ae77732c 100644 --- a/0K/text/rot_302.txt +++ b/0K/text/rot_302.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-25.53, 65.11, -57.77) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-18.80, 34.18, -28.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.02, -0.17) - Axis 2: (0.16, -0.21, -0.96) - Axis 3: (0.05, 0.98, -0.20) + Axis 1: (-0.31, 0.50, 0.81) + Axis 2: (0.67, 0.72, -0.18) + Axis 3: (-0.67, 0.49, -0.56) Rotation applied: x=-115.3°, y=-16.1°, z=91.1°. diff --git a/0K/text/rot_303.txt b/0K/text/rot_303.txt index 12af0714b165e64954bc2d4db9aa67e30b6916a8..4502ee1ab79f3d82dd3f2ece2167d6a472a616cd 100644 --- a/0K/text/rot_303.txt +++ b/0K/text/rot_303.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (65.13, -19.63, -60.01) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (37.75, -6.34, -29.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.75, 0.14) - Axis 2: (0.28, -0.07, 0.96) - Axis 3: (-0.70, 0.66, 0.25) + Axis 1: (-0.59, 0.13, -0.79) + Axis 2: (0.11, -0.96, -0.24) + Axis 3: (0.80, 0.23, -0.56) Rotation applied: x=-113.2°, y=-13.3°, z=-40.1°. diff --git a/0K/text/rot_304.txt b/0K/text/rot_304.txt index d5a0d3fab598cbc044e3a4d6437d536d06c0e09c..55fce96affeafe7aa0d43ca3ff8b6d7863c7e427 100644 --- a/0K/text/rot_304.txt +++ b/0K/text/rot_304.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-85.70, -27.92, 10.17) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-43.68, -17.44, 10.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.82, 0.57) - Axis 2: (0.37, 0.50, 0.78) - Axis 3: (0.92, -0.28, -0.26) + Axis 1: (0.05, 0.41, 0.91) + Axis 2: (0.71, -0.65, 0.25) + Axis 3: (0.70, 0.64, -0.33) Rotation applied: x=-59.9°, y=-36.2°, z=142.4°. diff --git a/0K/text/rot_305.txt b/0K/text/rot_305.txt index 9f6b31e5da89071cc85b6f8304b0555cb0cdda50..e09a7712174f0a2066be2578e2152301754b5be8 100644 --- a/0K/text/rot_305.txt +++ b/0K/text/rot_305.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-2.00, -74.32, 51.97) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (3.99, -40.89, 25.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.75, 0.37) - Axis 2: (0.83, 0.55, 0.09) - Axis 3: (0.13, -0.35, 0.93) + Axis 1: (0.91, 0.28, 0.30) + Axis 2: (-0.35, 0.12, 0.93) + Axis 3: (0.22, -0.95, 0.20) Rotation applied: x=119.6°, y=-60.0°, z=-4.6°. diff --git a/0K/text/rot_306.txt b/0K/text/rot_306.txt index e44c787fd8a7a78632b506af12952ddf10582e62..2441cab3490b88683a65b24150ab9b9aad8c00c0 100644 --- a/0K/text/rot_306.txt +++ b/0K/text/rot_306.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-50.69, 21.15, 72.19) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-24.23, 6.84, 41.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.76, 0.64) - Axis 2: (-0.99, 0.01, -0.17) - Axis 3: (-0.12, 0.65, 0.75) + Axis 1: (0.86, 0.05, 0.50) + Axis 2: (0.15, -0.97, -0.17) + Axis 3: (-0.48, -0.22, 0.85) Rotation applied: x=2.1°, y=-47.2°, z=58.1°. diff --git a/0K/text/rot_307.txt b/0K/text/rot_307.txt index 96afa30dc2d1eb7c0d670067ea5699b7847731a5..1f9921ecc6e760151fa98a2be2c1d7bbe607b996 100644 --- a/0K/text/rot_307.txt +++ b/0K/text/rot_307.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-55.36, -12.59, -70.74) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-30.45, -0.98, -37.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.70, -0.08) - Axis 2: (0.71, 0.69, -0.14) - Axis 3: (0.04, 0.16, 0.99) + Axis 1: (0.52, 0.72, -0.45) + Axis 2: (0.31, -0.65, -0.69) + Axis 3: (0.79, -0.23, 0.56) Rotation applied: x=-121.1°, y=69.3°, z=29.9°. diff --git a/0K/text/rot_308.txt b/0K/text/rot_308.txt index 8786efcfd53601663915534f04d95c4ff546c12e..80ee2f8bd934a5676fa94702afff5e45403b61ab 100644 --- a/0K/text/rot_308.txt +++ b/0K/text/rot_308.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-44.05, 70.01, 37.22) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-23.98, 39.20, 14.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.82, 0.57) - Axis 2: (0.51, 0.49, 0.71) - Axis 3: (0.86, -0.30, -0.42) + Axis 1: (-0.74, -0.22, -0.64) + Axis 2: (-0.60, -0.21, 0.77) + Axis 3: (-0.30, 0.95, 0.03) Rotation applied: x=109.4°, y=-2.4°, z=178.8°. diff --git a/0K/text/rot_309.txt b/0K/text/rot_309.txt index 9a32f24fce70edde49496f6f9daf057c2988d90e..2527fadcfbe0fa2e3d4ff4c672a2386454a513dc 100644 --- a/0K/text/rot_309.txt +++ b/0K/text/rot_309.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (81.12, 5.87, -40.17) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (40.16, 4.54, -26.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.11, 0.99) - Axis 2: (-0.56, 0.82, -0.07) - Axis 3: (0.83, 0.56, -0.10) + Axis 1: (0.28, -0.92, 0.27) + Axis 2: (0.74, 0.39, 0.55) + Axis 3: (-0.61, 0.05, 0.79) Rotation applied: x=163.6°, y=6.1°, z=62.2°. diff --git a/0K/text/rot_31.txt b/0K/text/rot_31.txt index e4997f62cacd3014ed053572bd7a361e4d12f4dd..70f351cc06eeb1b97380deeea667b7d2b1d761bb 100644 --- a/0K/text/rot_31.txt +++ b/0K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-83.10, -8.74, 35.30) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-44.09, 1.15, 19.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, -0.77, -0.59) - Axis 2: (-0.06, -0.62, 0.78) - Axis 3: (0.96, 0.17, 0.21) + Axis 1: (0.29, -0.66, 0.69) + Axis 2: (0.59, 0.69, 0.42) + Axis 3: (0.76, -0.29, -0.59) Rotation applied: x=30.3°, y=34.1°, z=171.1°. diff --git a/0K/text/rot_310.txt b/0K/text/rot_310.txt index fc9bcd1a0ad419196cf1f2cb3163cd96408c7b65..54010d48e32f4adf0e8a82f43808875ce878a2ee 100644 --- a/0K/text/rot_310.txt +++ b/0K/text/rot_310.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-50.05, -29.26, -69.76) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-29.67, -10.65, -36.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.39, -0.02) - Axis 2: (0.39, 0.91, -0.12) - Axis 3: (0.03, 0.12, 0.99) + Axis 1: (-0.20, -0.89, 0.42) + Axis 2: (-0.49, 0.46, 0.74) + Axis 3: (0.85, 0.06, 0.53) Rotation applied: x=-110.8°, y=68.7°, z=61.5°. diff --git a/0K/text/rot_311.txt b/0K/text/rot_311.txt index f46a6cbd66007161fd6dedb66032b5bcae9b84f0..31aba61cc0c059c455b5a9375107675f7479e557 100644 --- a/0K/text/rot_311.txt +++ b/0K/text/rot_311.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-33.16, -40.68, 73.98) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.17, -21.45, 41.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.50, -0.52) - Axis 2: (0.49, 0.85, 0.18) - Axis 3: (0.53, -0.13, -0.84) + Axis 1: (-0.42, -0.75, -0.51) + Axis 2: (-0.90, 0.30, 0.30) + Axis 3: (0.07, -0.59, 0.80) Rotation applied: x=8.8°, y=-54.5°, z=115.2°. diff --git a/0K/text/rot_312.txt b/0K/text/rot_312.txt index 221acf29362a6a50d63632fd72e57e94b49366c1..d4350d9d8ca725e5216729c05690841bdd2d5f51 100644 --- a/0K/text/rot_312.txt +++ b/0K/text/rot_312.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (18.55, -76.14, -45.68) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (4.27, -41.84, -23.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.75, 0.20) - Axis 2: (-0.76, 0.54, -0.37) - Axis 3: (-0.17, 0.39, 0.91) + Axis 1: (-0.77, 0.25, -0.59) + Axis 2: (-0.62, -0.09, 0.78) + Axis 3: (0.14, 0.96, 0.22) Rotation applied: x=-42.7°, y=77.6°, z=-158.1°. diff --git a/0K/text/rot_313.txt b/0K/text/rot_313.txt index 2e1546fa62a883938346dd34f95a48e53f0c1a7d..4671fc53df9055d984a779061a18d4dc3c351160 100644 --- a/0K/text/rot_313.txt +++ b/0K/text/rot_313.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-21.78, -76.59, -43.44) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-6.73, -42.91, -20.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.60, 0.17) - Axis 2: (0.13, -0.10, 0.99) - Axis 3: (0.61, 0.79, 0.00) + Axis 1: (0.08, -0.44, 0.89) + Axis 2: (0.97, 0.23, 0.03) + Axis 3: (-0.22, 0.87, 0.45) Rotation applied: x=-115.9°, y=-27.8°, z=-123.1°. diff --git a/0K/text/rot_314.txt b/0K/text/rot_314.txt index 266d215ccca832cb8fdebdc7756bcd411e49375d..4f4a34302edfc96a37f23bdfb2069fa7b17b94b4 100644 --- a/0K/text/rot_314.txt +++ b/0K/text/rot_314.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (56.87, 53.12, -46.61) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (33.02, 23.32, -26.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.41, 0.14) - Axis 2: (0.42, 0.74, 0.53) - Axis 3: (-0.12, -0.54, 0.83) + Axis 1: (0.19, 0.60, 0.78) + Axis 2: (-0.41, 0.77, -0.49) + Axis 3: (0.89, 0.22, -0.40) Rotation applied: x=137.7°, y=80.1°, z=128.3°. diff --git a/0K/text/rot_315.txt b/0K/text/rot_315.txt index c0598202c308915d94765188ec538453d97c0250..81b8aa05fce08da2d0e4fce9b6ab0181cf3ad5ad 100644 --- a/0K/text/rot_315.txt +++ b/0K/text/rot_315.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (33.92, 77.02, 33.84) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (23.23, 38.79, 16.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.08, -0.28) - Axis 2: (0.26, -0.19, -0.95) - Axis 3: (0.13, 0.98, -0.16) + Axis 1: (-0.46, -0.10, 0.88) + Axis 2: (-0.53, 0.83, -0.17) + Axis 3: (0.72, 0.55, 0.43) Rotation applied: x=54.7°, y=36.4°, z=73.8°. diff --git a/0K/text/rot_316.txt b/0K/text/rot_316.txt index 0d870f6e7c5e2d9e036b31bbac1259ba91983b75..0f35756cc9ac6003ea8601d405ac64ba4b296eab 100644 --- a/0K/text/rot_316.txt +++ b/0K/text/rot_316.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (31.90, -5.80, 84.71) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.70, -8.84, 44.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.87, -0.45) - Axis 2: (0.54, -0.49, -0.68) - Axis 3: (0.81, 0.10, 0.58) + Axis 1: (-0.72, 0.58, 0.39) + Axis 2: (0.69, 0.68, 0.26) + Axis 3: (0.11, -0.45, 0.88) Rotation applied: x=47.5°, y=-10.3°, z=-7.8°. diff --git a/0K/text/rot_317.txt b/0K/text/rot_317.txt index ed5f078b794e68ace7d897869af7c71e1600273e..87607b08c1b1bf54c5e07a5802233691d91455e7 100644 --- a/0K/text/rot_317.txt +++ b/0K/text/rot_317.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-90.65, -0.70, 3.15) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-47.91, 4.19, -1.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.88, 0.22) - Axis 2: (-0.39, 0.05, 0.92) - Axis 3: (0.83, 0.47, 0.32) + Axis 1: (-0.04, 0.03, 1.00) + Axis 2: (0.44, 0.90, -0.01) + Axis 3: (0.90, -0.44, 0.05) Rotation applied: x=94.0°, y=45.5°, z=-140.4°. diff --git a/0K/text/rot_318.txt b/0K/text/rot_318.txt index 840fd6a2ac0bc44674964e8d52bea9f30125eeef..d006ed3829d2b351f2dbf90153a6f51c00b20e81 100644 --- a/0K/text/rot_318.txt +++ b/0K/text/rot_318.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-16.70, -76.03, 46.57) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-13.16, -41.30, 20.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.33, -0.11) - Axis 2: (-0.16, 0.14, 0.98) - Axis 3: (-0.31, 0.93, -0.18) + Axis 1: (0.08, -0.47, -0.88) + Axis 2: (0.80, -0.50, 0.34) + Axis 3: (-0.60, -0.73, 0.34) Rotation applied: x=81.3°, y=17.5°, z=-67.6°. diff --git a/0K/text/rot_319.txt b/0K/text/rot_319.txt index 7506de58de61bfdc181c26e4c32023a966377c85..f685b5ecde28a9245e8eb3710e41f5eede7b9da3 100644 --- a/0K/text/rot_319.txt +++ b/0K/text/rot_319.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (63.08, 64.12, 11.71) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (34.36, 31.71, 11.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.20, 0.96) - Axis 2: (-0.33, 0.94, -0.13) - Axis 3: (0.93, 0.29, -0.24) + Axis 1: (0.62, -0.75, 0.22) + Axis 2: (0.56, 0.23, -0.80) + Axis 3: (-0.55, -0.62, -0.56) Rotation applied: x=-28.8°, y=9.5°, z=-11.0°. diff --git a/0K/text/rot_32.txt b/0K/text/rot_32.txt index 35214d27db018c94e45f900938d41b49cddefa3c..306548a512170fd3b9786d022fcd35048430b4f5 100644 --- a/0K/text/rot_32.txt +++ b/0K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-44.97, 37.85, -69.09) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-27.74, 21.86, -32.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.14, 0.19) - Axis 2: (0.23, 0.63, 0.74) - Axis 3: (0.02, -0.77, 0.64) + Axis 1: (0.04, 0.85, 0.53) + Axis 2: (0.56, 0.42, -0.71) + Axis 3: (0.83, -0.32, 0.45) Rotation applied: x=-94.5°, y=12.7°, z=83.6°. diff --git a/0K/text/rot_320.txt b/0K/text/rot_320.txt index 062d3fa773781d05ffd31f4295da289eaa530ba2..9e491c7a7894de3260822ea0d33ae779d73035da 100644 --- a/0K/text/rot_320.txt +++ b/0K/text/rot_320.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (15.54, 73.24, -51.21) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (13.90, 37.91, -26.21) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.43, -0.18) - Axis 2: (-0.47, 0.83, 0.30) - Axis 3: (-0.02, -0.35, 0.93) + Axis 1: (0.60, -0.59, -0.54) + Axis 2: (0.59, -0.12, 0.80) + Axis 3: (0.54, 0.80, -0.28) Rotation applied: x=-60.9°, y=76.0°, z=-20.5°. diff --git a/0K/text/rot_321.txt b/0K/text/rot_321.txt index fabce966b59b550d3e9e2806a9987405e67a4819..a8cbc176101fecd44b36bff0f1ac4bcfdb286164 100644 --- a/0K/text/rot_321.txt +++ b/0K/text/rot_321.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-81.93, 15.82, 35.58) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-44.15, 12.35, 14.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.91, -0.22) - Axis 2: (-0.01, -0.24, -0.97) - Axis 3: (0.93, 0.35, -0.09) + Axis 1: (0.35, 0.17, 0.92) + Axis 2: (0.50, 0.80, -0.34) + Axis 3: (0.79, -0.58, -0.20) Rotation applied: x=88.7°, y=22.0°, z=-152.2°. diff --git a/0K/text/rot_322.txt b/0K/text/rot_322.txt index 06f3eb4ec54594e71022ac2f9981b93da4def54c..f1d0f58680d40dc44b7cf7bfbef75be41d4092d2 100644 --- a/0K/text/rot_322.txt +++ b/0K/text/rot_322.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-10.42, 48.04, -76.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-10.92, 26.63, -38.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.11, -0.27) - Axis 2: (-0.18, 0.51, 0.84) - Axis 3: (0.23, 0.86, -0.46) + Axis 1: (-0.27, 0.75, 0.60) + Axis 2: (0.79, 0.53, -0.30) + Axis 3: (-0.55, 0.39, -0.74) Rotation applied: x=-121.3°, y=0.5°, z=82.7°. diff --git a/0K/text/rot_323.txt b/0K/text/rot_323.txt index 740b2b61feb5ba0c9e51964055e43008ddb49949..76b6ed48b4be05c918a00cbb4f1928232606748f 100644 --- a/0K/text/rot_323.txt +++ b/0K/text/rot_323.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-60.38, 67.39, 6.37) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-27.50, 39.28, 4.23) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.79, 0.51) - Axis 2: (0.71, 0.14, -0.69) - Axis 3: (0.61, -0.60, 0.51) + Axis 1: (0.54, 0.45, -0.71) + Axis 2: (0.78, 0.04, 0.62) + Axis 3: (0.31, -0.89, -0.33) Rotation applied: x=20.6°, y=51.7°, z=109.9°. diff --git a/0K/text/rot_324.txt b/0K/text/rot_324.txt index 3bb4cb85972b2df813708abdd0710a1c11bb271e..405bc351924cceb57813f2f0b273893dba1eaa69 100644 --- a/0K/text/rot_324.txt +++ b/0K/text/rot_324.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-86.03, -26.74, 10.56) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-46.57, -9.05, 8.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, -0.47, -0.74) - Axis 2: (-0.11, -0.87, 0.48) - Axis 3: (0.87, 0.14, 0.46) + Axis 1: (-0.25, 0.85, -0.46) + Axis 2: (-0.40, -0.52, -0.76) + Axis 3: (0.88, 0.00, -0.47) Rotation applied: x=0.1°, y=40.2°, z=158.7°. diff --git a/0K/text/rot_325.txt b/0K/text/rot_325.txt index 57039954dffa1f0838028b4c4b30162f4f4d79e3..b2c8eda792cbcc5e2b4a20a343153ec885eb5fd3 100644 --- a/0K/text/rot_325.txt +++ b/0K/text/rot_325.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-17.86, -86.83, 19.21) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-7.03, -47.35, 5.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.58, 0.81) - Axis 2: (0.96, 0.19, -0.20) - Axis 3: (-0.28, 0.79, -0.55) + Axis 1: (-0.97, 0.16, 0.17) + Axis 2: (0.12, -0.28, 0.95) + Axis 3: (0.20, 0.95, 0.25) Rotation applied: x=136.1°, y=-23.5°, z=-40.6°. diff --git a/0K/text/rot_326.txt b/0K/text/rot_326.txt index d8b5582805c45f5c51f1a81da27edd53a8d51f2a..38eeb21c3c7db12cd621c19f7140234d47f95493 100644 --- a/0K/text/rot_326.txt +++ b/0K/text/rot_326.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-4.45, 36.95, 82.72) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.01, 24.50, 41.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -1.00, 0.01) - Axis 2: (0.84, -0.07, 0.53) - Axis 3: (-0.53, 0.05, 0.85) + Axis 1: (-0.94, 0.26, -0.24) + Axis 2: (0.35, 0.59, -0.73) + Axis 3: (0.04, 0.77, 0.64) Rotation applied: x=74.5°, y=-29.6°, z=175.9°. diff --git a/0K/text/rot_327.txt b/0K/text/rot_327.txt index 82f1d16e3321f311d034a3d605874e61035672d7..0839da791ef5ac7aad84df969358890f2d5eff0c 100644 --- a/0K/text/rot_327.txt +++ b/0K/text/rot_327.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (6.91, 14.25, 89.31) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.36, 10.76, 46.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.24, -0.29) - Axis 2: (0.04, -0.83, 0.55) - Axis 3: (-0.38, 0.50, 0.78) + Axis 1: (-0.01, -0.97, 0.23) + Axis 2: (0.86, -0.13, -0.50) + Axis 3: (0.51, 0.19, 0.84) Rotation applied: x=55.4°, y=-25.0°, z=113.8°. diff --git a/0K/text/rot_328.txt b/0K/text/rot_328.txt index 843bf7034e880bda58807c2d52b921d3e1ae2ef9..74a0a72d6fdafd913bf83d777c40aec6b86e0cf1 100644 --- a/0K/text/rot_328.txt +++ b/0K/text/rot_328.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-15.76, -79.17, -41.38) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-2.68, -43.06, -21.35) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.39, 0.44) - Axis 2: (0.44, -0.08, 0.89) - Axis 3: (-0.38, -0.92, 0.11) + Axis 1: (0.45, -0.42, 0.79) + Axis 2: (0.85, 0.46, -0.24) + Axis 3: (-0.27, 0.78, 0.56) Rotation applied: x=-135.7°, y=-31.6°, z=-99.2°. diff --git a/0K/text/rot_329.txt b/0K/text/rot_329.txt index 9413abb96f0d26a38532aa506c1a08f11ab6529a..ff1e9cecf62102ba3e69e85669384a213cfa7936 100644 --- a/0K/text/rot_329.txt +++ b/0K/text/rot_329.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-80.87, -28.71, 29.37) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-45.11, -10.44, 13.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.74, 0.10) - Axis 2: (-0.05, -0.18, 0.98) - Axis 3: (0.74, 0.65, 0.16) + Axis 1: (0.30, -0.10, 0.95) + Axis 2: (0.17, 0.98, 0.05) + Axis 3: (0.94, -0.14, -0.31) Rotation applied: x=67.9°, y=37.0°, z=-141.1°. diff --git a/0K/text/rot_33.txt b/0K/text/rot_33.txt index 6634be46fdec728f3781fc968d67f8eb78bc4358..7f689f5b41cad272f920d3b167ec0731a9a91c9e 100644 --- a/0K/text/rot_33.txt +++ b/0K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-90.55, 4.47, -2.84) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-47.84, 3.29, 4.23) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.20, 0.88) - Axis 2: (0.45, 0.80, 0.40) - Axis 3: (0.78, -0.57, 0.26) + Axis 1: (0.10, 0.88, 0.46) + Axis 2: (-0.40, 0.46, -0.80) + Axis 3: (0.91, 0.10, -0.40) Rotation applied: x=-44.0°, y=2.8°, z=118.4°. diff --git a/0K/text/rot_330.txt b/0K/text/rot_330.txt index fcef69d51a4b736a5b837d3778f22f14bbf29391..d4cba5853479ea3fe6c2feec3aa97834483a1304 100644 --- a/0K/text/rot_330.txt +++ b/0K/text/rot_330.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-21.42, 19.78, -85.89) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-5.86, 12.26, -46.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.69, 0.41) - Axis 2: (-0.78, 0.62, -0.10) - Axis 3: (0.18, 0.38, 0.91) + Axis 1: (-0.78, 0.57, 0.25) + Axis 2: (0.62, 0.64, 0.46) + Axis 3: (-0.10, -0.52, 0.85) Rotation applied: x=-144.4°, y=48.1°, z=-72.6°. diff --git a/0K/text/rot_331.txt b/0K/text/rot_331.txt index 852ae2091a99498fbac87a190a479f88c09a7c9e..0d43f2dc0f133e8dd6009825507b438700122be0 100644 --- a/0K/text/rot_331.txt +++ b/0K/text/rot_331.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-33.49, -80.94, -23.58) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-22.96, -40.87, -10.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.22, 0.45) - Axis 2: (-0.43, 0.78, -0.45) - Axis 3: (0.25, 0.59, 0.77) + Axis 1: (0.64, -0.51, 0.58) + Axis 2: (0.40, -0.43, -0.81) + Axis 3: (-0.66, -0.75, 0.07) Rotation applied: x=-10.5°, y=63.9°, z=-160.4°. diff --git a/0K/text/rot_332.txt b/0K/text/rot_332.txt index 2725978749be203a23daa50d83487c4034eff0de..8ebac450017e1175bdee1ec6b433438adabe25cc 100644 --- a/0K/text/rot_332.txt +++ b/0K/text/rot_332.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (86.98, 21.30, -14.43) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (46.37, 12.77, -2.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.66, 0.66) - Axis 2: (0.15, 0.66, -0.74) - Axis 3: (0.92, -0.37, -0.14) + Axis 1: (0.20, -0.61, 0.77) + Axis 2: (-0.51, 0.60, 0.62) + Axis 3: (0.84, 0.51, 0.19) Rotation applied: x=-62.5°, y=-12.5°, z=-41.3°. diff --git a/0K/text/rot_333.txt b/0K/text/rot_333.txt index 3c52f01b1cae84765396b12883ccab1e4d910783..104bc3dcd0094da9b4da4d2dfe2407589b2f35b0 100644 --- a/0K/text/rot_333.txt +++ b/0K/text/rot_333.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (69.48, 32.83, 48.19) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (38.94, 11.99, 25.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, -0.69, 0.55) - Axis 2: (-0.26, 0.49, 0.83) - Axis 3: (0.85, 0.53, -0.04) + Axis 1: (-0.59, 0.42, 0.69) + Axis 2: (0.34, 0.90, -0.26) + Axis 3: (0.74, -0.08, 0.67) Rotation applied: x=37.1°, y=26.0°, z=15.9°. diff --git a/0K/text/rot_334.txt b/0K/text/rot_334.txt index ed669dc60518a5b4728e2842e5264d795ad1efeb..926c6b7fd3248d4021bb3fc6d2d1ff08660587f5 100644 --- a/0K/text/rot_334.txt +++ b/0K/text/rot_334.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-65.02, 16.36, -61.09) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-38.09, 5.84, -28.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.64, 0.05) - Axis 2: (-0.21, 0.32, 0.93) - Axis 3: (-0.61, 0.70, -0.38) + Axis 1: (-0.52, 0.39, 0.76) + Axis 2: (0.03, 0.89, -0.45) + Axis 3: (0.86, 0.21, 0.47) Rotation applied: x=-102.4°, y=-6.0°, z=129.1°. diff --git a/0K/text/rot_335.txt b/0K/text/rot_335.txt index a78b2c30d73d6cd6a1a78ed342ca7756d390ab97..e658eed195deb987a7da9c392cd8984ab9c779d1 100644 --- a/0K/text/rot_335.txt +++ b/0K/text/rot_335.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (39.53, -43.60, -69.02) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (25.92, -20.59, -34.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.44, 0.31) - Axis 2: (-0.42, 0.17, -0.89) - Axis 3: (-0.34, 0.88, 0.32) + Axis 1: (0.64, -0.35, 0.68) + Axis 2: (-0.32, -0.93, -0.18) + Axis 3: (-0.70, 0.10, 0.71) Rotation applied: x=-123.7°, y=-8.1°, z=-60.8°. diff --git a/0K/text/rot_336.txt b/0K/text/rot_336.txt index 0be540cb7202780c3485e98bb278ce1cda92d631..7a566aa16e11e14f1c12cd3e66b5b97d33e8534a 100644 --- a/0K/text/rot_336.txt +++ b/0K/text/rot_336.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-25.75, 18.96, -84.88) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-15.62, 15.12, -42.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.68, -0.05) - Axis 2: (0.60, 0.68, 0.42) - Axis 3: (-0.32, -0.28, 0.91) + Axis 1: (-0.53, -0.84, -0.10) + Axis 2: (0.62, -0.30, -0.73) + Axis 3: (-0.58, 0.45, -0.68) Rotation applied: x=-109.6°, y=37.1°, z=44.2°. diff --git a/0K/text/rot_337.txt b/0K/text/rot_337.txt index d2b43cae97d4f5f04bc8cfe2492579ec8725b734..ccd067bcaf94f9e8f821a735791689078e376dfb 100644 --- a/0K/text/rot_337.txt +++ b/0K/text/rot_337.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-39.36, -4.97, 81.57) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-16.76, 1.03, 45.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.23, -0.75) - Axis 2: (-0.10, -0.93, 0.36) - Axis 3: (-0.78, 0.30, 0.55) + Axis 1: (0.04, -1.00, 0.04) + Axis 2: (-1.00, -0.04, 0.01) + Axis 3: (0.01, 0.04, 1.00) Rotation applied: x=22.0°, y=-17.7°, z=133.1°. diff --git a/0K/text/rot_338.txt b/0K/text/rot_338.txt index 2b3fce9bb66425d2b237e8c99d2c526583c826ad..ea0ec1155130ff92bfb398a25be564944e1f1812 100644 --- a/0K/text/rot_338.txt +++ b/0K/text/rot_338.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-6.63, -72.33, -54.34) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-5.24, -34.68, -32.97) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.14, -0.77) - Axis 2: (0.58, 0.73, -0.35) - Axis 3: (-0.51, 0.67, 0.54) + Axis 1: (-0.59, -0.51, 0.63) + Axis 2: (-0.71, 0.70, -0.10) + Axis 3: (0.39, 0.50, 0.77) Rotation applied: x=160.7°, y=39.0°, z=-18.4°. diff --git a/0K/text/rot_339.txt b/0K/text/rot_339.txt index c8421bf07390f7964273e9dbb3d809e4fb773aa6..cbb055bf6524b86942271ec13f69e11e09f5b65b 100644 --- a/0K/text/rot_339.txt +++ b/0K/text/rot_339.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (31.03, -29.28, -80.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (10.94, -15.42, -44.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.47, -0.55) - Axis 2: (0.54, -0.84, 0.04) - Axis 3: (0.48, 0.26, -0.84) + Axis 1: (-0.48, 0.79, -0.39) + Axis 2: (0.87, 0.38, -0.30) + Axis 3: (0.09, 0.49, 0.87) Rotation applied: x=-162.8°, y=48.6°, z=74.2°. diff --git a/0K/text/rot_34.txt b/0K/text/rot_34.txt index 644f34d34c55d2ede2d4203adafdaed3c65d500b..2c1dd9d5de0a53ccfdea06ee73c1080deaafc074 100644 --- a/0K/text/rot_34.txt +++ b/0K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-47.51, -60.67, -47.85) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-25.65, -35.23, -20.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, -0.92, 0.40) - Axis 2: (-0.47, 0.35, 0.81) - Axis 3: (0.88, 0.19, 0.43) + Axis 1: (0.71, -0.11, -0.70) + Axis 2: (0.63, -0.37, 0.69) + Axis 3: (-0.33, -0.92, -0.19) Rotation applied: x=-81.7°, y=-0.1°, z=179.6°. diff --git a/0K/text/rot_340.txt b/0K/text/rot_340.txt index 66fa8eab1904763fcaf87c06b2a3aa3ea05b349d..21ebb79ee9c0ef12b538e466f2cf6de80fbaa76d 100644 --- a/0K/text/rot_340.txt +++ b/0K/text/rot_340.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (35.23, -62.05, 56.01) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (18.60, -28.79, 33.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.40, -0.77) - Axis 2: (-0.85, 0.42, 0.32) - Axis 3: (-0.20, -0.81, 0.55) + Axis 1: (0.76, -0.22, -0.61) + Axis 2: (-0.34, -0.93, -0.10) + Axis 3: (0.54, -0.28, 0.79) Rotation applied: x=-17.5°, y=-38.6°, z=-137.9°. diff --git a/0K/text/rot_341.txt b/0K/text/rot_341.txt index 69f88d08ce8cf88d372d0f60d0c5b3e822c33499..8ca39a97f02bf314799c978dcaf3fbd1aaf657d4 100644 --- a/0K/text/rot_341.txt +++ b/0K/text/rot_341.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (45.78, 70.88, 33.30) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (26.60, 38.17, 12.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.21, 0.51) - Axis 2: (-0.55, 0.20, -0.81) - Axis 3: (-0.07, 0.96, 0.28) + Axis 1: (0.39, -0.52, 0.76) + Axis 2: (-0.49, 0.58, 0.65) + Axis 3: (0.78, 0.63, 0.03) Rotation applied: x=105.8°, y=7.2°, z=109.4°. diff --git a/0K/text/rot_342.txt b/0K/text/rot_342.txt index f4f19952202d549c001a9ab5d11258e8c4c77bef..76984c6e5c546bdfd01b9824c9407ac85a1acb67 100644 --- a/0K/text/rot_342.txt +++ b/0K/text/rot_342.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (32.65, 66.48, 52.36) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (20.90, 36.53, 23.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.28, 0.25) - Axis 2: (-0.33, 0.30, -0.90) - Axis 3: (-0.18, 0.91, 0.37) + Axis 1: (0.20, -0.61, 0.77) + Axis 2: (-0.67, 0.49, 0.56) + Axis 3: (0.72, 0.62, 0.31) Rotation applied: x=89.1°, y=5.4°, z=109.1°. diff --git a/0K/text/rot_343.txt b/0K/text/rot_343.txt index 0e0882bd0ec415bb16b54ddcc77a82a655cf7339..80fd1326716435e10285b5554b6c606ad166307d 100644 --- a/0K/text/rot_343.txt +++ b/0K/text/rot_343.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (72.50, -36.90, -40.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (34.77, -21.75, -25.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, -0.80, -0.57) - Axis 2: (0.56, -0.58, 0.60) - Axis 3: (0.80, 0.18, -0.57) + Axis 1: (-0.32, 0.46, -0.83) + Axis 2: (0.83, 0.56, -0.01) + Axis 3: (0.46, -0.70, -0.56) Rotation applied: x=140.7°, y=51.0°, z=45.0°. diff --git a/0K/text/rot_344.txt b/0K/text/rot_344.txt index 49e2e71b8f5fe88b5f5c4f6b0d5e05a756a51171..90454d1205a0ba3c55d45bca05f2782263b0829d 100644 --- a/0K/text/rot_344.txt +++ b/0K/text/rot_344.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-64.02, -57.72, -28.25) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-37.39, -25.97, -15.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.35, 0.11) - Axis 2: (-0.21, -0.74, 0.64) - Axis 3: (0.31, 0.57, 0.76) + Axis 1: (0.06, -0.58, 0.81) + Axis 2: (-0.31, 0.76, 0.57) + Axis 3: (0.95, 0.29, 0.13) Rotation applied: x=49.7°, y=76.9°, z=-135.0°. diff --git a/0K/text/rot_345.txt b/0K/text/rot_345.txt index 811a81158570af48e85ddc2dd3a0f4f82ccbd634..dd758caa3b1ac670d1a1b0db43e95dfcd822d599 100644 --- a/0K/text/rot_345.txt +++ b/0K/text/rot_345.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (50.58, 70.00, -27.74) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (25.07, 39.88, -9.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.88, 0.38) - Axis 2: (-0.21, 0.33, -0.92) - Axis 3: (0.93, 0.35, -0.09) + Axis 1: (0.43, -0.05, 0.90) + Axis 2: (0.87, -0.23, -0.43) + Axis 3: (-0.22, -0.97, 0.06) Rotation applied: x=-81.0°, y=-20.5°, z=8.6°. diff --git a/0K/text/rot_346.txt b/0K/text/rot_346.txt index 6ac4da8e073e111668af432d49aa9b48adb6042e..0aeeced144e0056db1a6d120e15668f717ebf295 100644 --- a/0K/text/rot_346.txt +++ b/0K/text/rot_346.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (51.95, -73.40, -11.92) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (23.44, -41.90, -3.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, -0.72, 0.67) - Axis 2: (0.93, 0.09, 0.35) - Axis 3: (-0.31, 0.68, 0.66) + Axis 1: (-0.81, -0.42, -0.41) + Axis 2: (-0.47, 0.07, 0.88) + Axis 3: (-0.34, 0.90, -0.26) Rotation applied: x=-16.0°, y=49.0°, z=-104.6°. diff --git a/0K/text/rot_347.txt b/0K/text/rot_347.txt index a5131de5b34b17bc40fc4beaa856ded7bd05c6d9..05cadaa5e238d0b418c22be0d9de9f39d82db7b1 100644 --- a/0K/text/rot_347.txt +++ b/0K/text/rot_347.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-20.99, -39.16, -79.08) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-6.76, -17.71, -44.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.52, 0.80) - Axis 2: (-0.95, 0.12, -0.29) - Axis 3: (-0.05, 0.84, 0.53) + Axis 1: (-0.96, 0.28, 0.04) + Axis 2: (0.27, 0.96, -0.04) + Axis 3: (0.05, 0.03, 1.00) Rotation applied: x=-163.2°, y=19.0°, z=-58.6°. diff --git a/0K/text/rot_348.txt b/0K/text/rot_348.txt index 223e0ee29d5d2145c93283c8bdc23b69cd525260..44b7e125dfcd653dd7aa65f6aa4f77b9ce85c719 100644 --- a/0K/text/rot_348.txt +++ b/0K/text/rot_348.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (12.96, 64.02, 62.94) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (12.49, 33.80, 31.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.03, -0.34) - Axis 2: (-0.33, -0.24, 0.91) - Axis 3: (0.11, -0.97, -0.21) + Axis 1: (0.44, 0.53, -0.73) + Axis 2: (0.71, -0.70, -0.08) + Axis 3: (-0.55, -0.49, -0.68) Rotation applied: x=54.0°, y=14.3°, z=87.6°. diff --git a/0K/text/rot_349.txt b/0K/text/rot_349.txt index e97a5d3eccb6f5c9d6cf265942f50c607a67efed..017470bb43812d4263fb8c3868525ecef865650e 100644 --- a/0K/text/rot_349.txt +++ b/0K/text/rot_349.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-45.57, 24.24, 74.59) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-20.07, 10.05, 42.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, 0.59, -0.78) - Axis 2: (0.96, 0.27, -0.01) - Axis 3: (-0.21, 0.76, 0.62) + Axis 1: (0.87, 0.38, 0.32) + Axis 2: (0.40, -0.92, 0.00) + Axis 3: (0.29, 0.13, -0.95) Rotation applied: x=5.4°, y=-32.1°, z=71.7°. diff --git a/0K/text/rot_35.txt b/0K/text/rot_35.txt index 865d7bbd5e28ca8df58047338aaaf7000c751aec..91dcf6dc19b8005a5553d1b0a134f0a7254eb7ce 100644 --- a/0K/text/rot_35.txt +++ b/0K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-46.80, -75.99, -16.20) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-21.19, -42.94, -4.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.83, -0.18) - Axis 2: (-0.07, -0.25, -0.97) - Axis 3: (0.85, 0.49, -0.19) + Axis 1: (0.11, 0.06, -0.99) + Axis 2: (0.99, -0.10, 0.10) + Axis 3: (-0.09, -0.99, -0.07) Rotation applied: x=-91.3°, y=-38.1°, z=-157.4°. diff --git a/0K/text/rot_350.txt b/0K/text/rot_350.txt index 3acceb9b27f1c929220bb7d723bc2b0ec2643d32..8c2de5ca6a8ff511480412d8650027d5ad4950c2 100644 --- a/0K/text/rot_350.txt +++ b/0K/text/rot_350.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (12.15, -31.08, 84.34) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (0.74, -17.56, 44.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.02, 0.56) - Axis 2: (-0.44, -0.65, -0.62) - Axis 3: (-0.34, 0.76, -0.55) + Axis 1: (0.45, 0.83, 0.32) + Axis 2: (0.84, -0.52, 0.17) + Axis 3: (0.30, 0.19, -0.93) Rotation applied: x=40.0°, y=-10.5°, z=-83.6°. diff --git a/0K/text/rot_351.txt b/0K/text/rot_351.txt index 889118f8158146f7fb054150b2d21a40130abe55..e4e4d06aac4b6876be2cf4a84923c89d9d19d87f 100644 --- a/0K/text/rot_351.txt +++ b/0K/text/rot_351.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-74.48, 49.82, 14.11) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-36.21, 31.08, 6.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.95, 0.26) - Axis 2: (0.44, 0.15, -0.89) - Axis 3: (0.88, -0.29, 0.39) + Axis 1: (0.18, 0.40, -0.90) + Axis 2: (0.86, 0.38, 0.34) + Axis 3: (0.48, -0.84, -0.27) Rotation applied: x=52.2°, y=49.7°, z=151.2°. diff --git a/0K/text/rot_352.txt b/0K/text/rot_352.txt index 591be75d03ed0afe91315e842f5439314c81867e..11313fe3932270e190a2506d2dab24fd2f04398a 100644 --- a/0K/text/rot_352.txt +++ b/0K/text/rot_352.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (59.94, 45.58, 50.57) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (28.63, 28.92, 25.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.98, -0.21) - Axis 2: (0.95, -0.10, -0.29) - Axis 3: (-0.31, -0.19, -0.93) + Axis 1: (0.79, -0.32, -0.52) + Axis 2: (0.34, -0.47, 0.81) + Axis 3: (0.51, 0.82, 0.26) Rotation applied: x=121.7°, y=-74.5°, z=132.2°. diff --git a/0K/text/rot_353.txt b/0K/text/rot_353.txt index c6c325eed85994c587ec363004e992c2afce6ed4..ead5410a4634abacc29742d718e576300ed25141 100644 --- a/0K/text/rot_353.txt +++ b/0K/text/rot_353.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-26.33, -59.01, -63.66) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.51, -33.29, -33.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.34, 0.56) - Axis 2: (0.42, -0.42, 0.81) - Axis 3: (0.51, 0.84, 0.17) + Axis 1: (0.37, -0.71, 0.60) + Axis 2: (-0.92, -0.39, 0.10) + Axis 3: (-0.16, 0.59, 0.79) Rotation applied: x=-140.5°, y=-13.7°, z=-105.7°. diff --git a/0K/text/rot_354.txt b/0K/text/rot_354.txt index f1f03d977f79d86ab9cf275e93ea8a0f4d9c04e2..6587a05cb8771c38dbf4ca559fe240eed8d2efe6 100644 --- a/0K/text/rot_354.txt +++ b/0K/text/rot_354.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-76.97, -24.46, 41.29) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-41.72, -16.54, 17.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.37, -0.63) - Axis 2: (-0.62, 0.76, 0.22) - Axis 3: (-0.39, -0.53, 0.75) + Axis 1: (-0.33, 0.94, 0.09) + Axis 2: (-0.04, 0.08, -1.00) + Axis 3: (0.94, 0.34, -0.01) Rotation applied: x=123.1°, y=-34.4°, z=-93.2°. diff --git a/0K/text/rot_355.txt b/0K/text/rot_355.txt index edd804c36b9b3e206d42ba573282dc622366c8da..5800befd8ec587b5a8e301bd1e90cfbfda3a8863 100644 --- a/0K/text/rot_355.txt +++ b/0K/text/rot_355.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-30.64, -57.94, 62.70) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.22, -34.45, 31.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, 0.96, 0.21) - Axis 2: (0.98, 0.19, 0.05) - Axis 3: (-0.01, -0.22, 0.98) + Axis 1: (-0.95, 0.06, -0.31) + Axis 2: (-0.26, 0.40, 0.88) + Axis 3: (0.17, 0.92, -0.36) Rotation applied: x=100.5°, y=-62.6°, z=-11.2°. diff --git a/0K/text/rot_356.txt b/0K/text/rot_356.txt index 96053973ff82fd02de9bbfd7db48ba93b2db8ace..96a0b92e2cffd90fb6d667c3a1dda94baf95e1a6 100644 --- a/0K/text/rot_356.txt +++ b/0K/text/rot_356.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (58.02, -36.25, -59.56) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (26.11, -20.92, -34.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.74, -0.55) - Axis 2: (0.65, -0.65, 0.39) - Axis 3: (0.64, 0.20, -0.74) + Axis 1: (0.49, -0.54, 0.69) + Axis 2: (0.83, 0.52, -0.18) + Axis 3: (-0.26, 0.66, 0.70) Rotation applied: x=164.8°, y=56.1°, z=61.6°. diff --git a/0K/text/rot_357.txt b/0K/text/rot_357.txt index 258e5abfc26b393f8dd504eacceeea6e65dd2c07..f6016666eea2674193a351db7446eabda8c24ba0 100644 --- a/0K/text/rot_357.txt +++ b/0K/text/rot_357.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-80.53, -19.21, 37.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-42.08, -15.54, 17.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.77, -0.44) - Axis 2: (-0.74, 0.61, -0.27) - Axis 3: (-0.48, -0.20, 0.85) + Axis 1: (-0.47, 0.77, -0.44) + Axis 2: (0.18, -0.40, -0.90) + Axis 3: (0.87, 0.50, -0.05) Rotation applied: x=144.1°, y=-62.7°, z=-98.4°. diff --git a/0K/text/rot_358.txt b/0K/text/rot_358.txt index f64caad889547d91afcd5817de9b8c3084612176..49784a499c247584c0d059e5fd9fa6e89e440b16 100644 --- a/0K/text/rot_358.txt +++ b/0K/text/rot_358.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-50.09, 43.23, 62.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-28.16, 17.67, 34.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.55, 0.35) - Axis 2: (-0.65, 0.66, -0.37) - Axis 3: (0.03, 0.51, 0.86) + Axis 1: (-0.48, 0.56, -0.67) + Axis 2: (-0.40, -0.83, -0.40) + Axis 3: (0.78, -0.08, -0.62) Rotation applied: x=-4.0°, y=-68.2°, z=23.8°. diff --git a/0K/text/rot_359.txt b/0K/text/rot_359.txt index ee0543df30531b76fd534b7169275a1ffe70690e..51a18ddcdd59ba359d05285142c9d62852eade66 100644 --- a/0K/text/rot_359.txt +++ b/0K/text/rot_359.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-7.00, 14.12, 89.33) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-8.21, 3.82, 47.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.19, 0.36) - Axis 2: (-0.09, 0.96, 0.27) - Axis 3: (-0.40, 0.21, -0.89) + Axis 1: (-0.04, 1.00, -0.09) + Axis 2: (0.86, 0.08, 0.51) + Axis 3: (0.51, -0.05, -0.86) Rotation applied: x=45.2°, y=-41.2°, z=-57.4°. diff --git a/0K/text/rot_36.txt b/0K/text/rot_36.txt index d3db83131060a6998066b119f755390ab87b6d12..38673c1dbe178f92a1c545b0292bff2f14d1cebc 100644 --- a/0K/text/rot_36.txt +++ b/0K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-15.59, 86.24, 23.39) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-3.19, 47.00, 9.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.55, -0.06) - Axis 2: (-0.17, 0.14, 0.97) - Axis 3: (-0.53, 0.82, -0.21) + Axis 1: (-0.15, -0.21, 0.97) + Axis 2: (0.95, -0.32, 0.07) + Axis 3: (0.29, 0.92, 0.25) Rotation applied: x=70.5°, y=40.5°, z=121.4°. diff --git a/0K/text/rot_360.txt b/0K/text/rot_360.txt index d00d392435e38f6f514eb53e684ccf25926500a4..e0c64dac22b7400b38cbb6d309c8d2f54cd1e967 100644 --- a/0K/text/rot_360.txt +++ b/0K/text/rot_360.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (24.27, 22.41, -84.48) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.13, 15.25, -44.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.32, -0.56) - Axis 2: (-0.13, 0.78, 0.62) - Axis 3: (0.63, 0.54, -0.55) + Axis 1: (0.06, -0.95, -0.31) + Axis 2: (0.98, 0.12, -0.16) + Axis 3: (0.19, -0.29, 0.94) Rotation applied: x=-140.4°, y=10.8°, z=58.8°. diff --git a/0K/text/rot_361.txt b/0K/text/rot_361.txt index 9c4165b3c90f6d48bd63ebbb40a907f529db2244..c878b5f65ba023e4fe74bdfccdefb64bd437ba29 100644 --- a/0K/text/rot_361.txt +++ b/0K/text/rot_361.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-60.02, -60.01, -31.99) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-30.44, -29.90, -22.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.24, -0.91) - Axis 2: (0.92, -0.09, -0.38) - Axis 3: (0.17, 0.97, 0.19) + Axis 1: (0.75, -0.33, -0.57) + Axis 2: (0.04, 0.88, -0.47) + Axis 3: (-0.66, -0.33, -0.67) Rotation applied: x=149.4°, y=19.4°, z=-72.0°. diff --git a/0K/text/rot_362.txt b/0K/text/rot_362.txt index cd414246d04027cdec7b9744fdd7e41559357efc..24775059096a564d57c9738ab0765ebb108d8737 100644 --- a/0K/text/rot_362.txt +++ b/0K/text/rot_362.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-87.27, 23.61, -7.36) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-45.50, 15.68, 0.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.29, 0.87) - Axis 2: (0.64, 0.77, 0.04) - Axis 3: (0.65, -0.57, 0.50) + Axis 1: (-0.33, -0.94, -0.04) + Axis 2: (0.34, -0.16, 0.93) + Axis 3: (0.88, -0.29, -0.37) Rotation applied: x=-33.0°, y=25.5°, z=107.4°. diff --git a/0K/text/rot_363.txt b/0K/text/rot_363.txt index f3a951760a5f7cf950c5fed347ac61b50cc20f47..fa712029ea582d3f5af2a672b76af8829976e09f 100644 --- a/0K/text/rot_363.txt +++ b/0K/text/rot_363.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-7.73, -22.24, -87.60) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.97, -6.14, -47.48) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.67, -0.53) - Axis 2: (0.69, 0.70, 0.19) - Axis 3: (-0.50, 0.27, 0.82) + Axis 1: (-0.71, -0.69, 0.16) + Axis 2: (-0.62, 0.71, 0.33) + Axis 3: (-0.35, 0.14, -0.93) Rotation applied: x=-149.5°, y=38.8°, z=6.2°. diff --git a/0K/text/rot_364.txt b/0K/text/rot_364.txt index e7c963b483f47034500c95297b62805275059c75..f5b6fafca54709449f9724a7402e9c3634647c43 100644 --- a/0K/text/rot_364.txt +++ b/0K/text/rot_364.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-75.71, -9.41, -49.07) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-40.01, -10.61, -24.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, 0.93, 0.32) - Axis 2: (0.07, 0.31, -0.95) - Axis 3: (0.99, -0.17, 0.02) + Axis 1: (0.40, 0.41, -0.82) + Axis 2: (0.66, -0.75, -0.05) + Axis 3: (-0.64, -0.52, -0.57) Rotation applied: x=-125.9°, y=-25.6°, z=179.2°. diff --git a/0K/text/rot_365.txt b/0K/text/rot_365.txt index bd788f930a68e99d091c50074b2ac3f623d7b15f..cb398e3baf990ae317fa73c8a9180b06ae8625e0 100644 --- a/0K/text/rot_365.txt +++ b/0K/text/rot_365.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-74.10, -44.20, -27.98) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-42.30, -20.07, -11.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.03, 0.66) - Axis 2: (0.05, -0.99, 0.10) - Axis 3: (0.66, 0.10, 0.75) + Axis 1: (-0.38, 0.90, -0.20) + Axis 2: (-0.04, -0.23, -0.97) + Axis 3: (0.93, 0.36, -0.12) Rotation applied: x=-37.7°, y=45.4°, z=147.4°. diff --git a/0K/text/rot_37.txt b/0K/text/rot_37.txt index ab1ed7268cdb9391391f400d59b51ded5255d441..fb086b3330abd8add86a0c2458d021e9a4a10c1f 100644 --- a/0K/text/rot_37.txt +++ b/0K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-14.62, -42.35, -78.87) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.47, -19.11, -42.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.03, -0.30) - Axis 2: (0.05, 1.00, -0.06) - Axis 3: (0.29, -0.08, -0.95) + Axis 1: (0.03, -0.91, 0.40) + Axis 2: (0.81, -0.21, -0.55) + Axis 3: (0.59, 0.34, 0.73) Rotation applied: x=-143.5°, y=60.1°, z=53.6°. diff --git a/0K/text/rot_38.txt b/0K/text/rot_38.txt index 766906fbb5d0e6bc2d1128fa0ca0d270d0cc5f8a..73282303dcdbc9db350b975eeb7406db1ec0ea73 100644 --- a/0K/text/rot_38.txt +++ b/0K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (19.82, -23.24, 85.41) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.18, -7.24, 46.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.78, 0.62) - Axis 2: (0.96, -0.22, 0.16) - Axis 3: (0.26, 0.58, -0.77) + Axis 1: (-0.97, 0.17, 0.20) + Axis 2: (-0.12, -0.96, 0.24) + Axis 3: (0.23, 0.21, 0.95) Rotation applied: x=23.6°, y=-36.6°, z=-148.8°. diff --git a/0K/text/rot_39.txt b/0K/text/rot_39.txt index 3a4a13277fa357054fcc6d684a9f2d92eb998a40..d05e0937cda7387b8776ec862eabf58af13c1e51 100644 --- a/0K/text/rot_39.txt +++ b/0K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (83.21, -13.91, -33.32) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (43.46, -2.38, -20.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, 0.48, -0.86) - Axis 2: (0.12, -0.88, -0.46) - Axis 3: (0.98, 0.03, 0.21) + Axis 1: (0.21, 0.91, 0.34) + Axis 2: (-0.67, 0.39, -0.63) + Axis 3: (0.71, 0.10, -0.70) Rotation applied: x=-175.4°, y=-24.3°, z=28.3°. diff --git a/0K/text/rot_4.txt b/0K/text/rot_4.txt index 126bae1ed6ffd84f1b27030eee7d0c9d5a6fd2a5..3e8bc859a25dbac992c09e49358a332ad1ed9bc5 100644 --- a/0K/text/rot_4.txt +++ b/0K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-79.44, 20.53, -38.67) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-39.09, 14.04, -24.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, -0.85, 0.53) - Axis 2: (-0.67, 0.40, 0.62) - Axis 3: (0.74, 0.34, 0.58) + Axis 1: (-0.41, 0.33, 0.85) + Axis 2: (0.68, 0.73, 0.04) + Axis 3: (-0.61, 0.59, -0.53) Rotation applied: x=137.9°, y=52.8°, z=-123.6°. diff --git a/0K/text/rot_40.txt b/0K/text/rot_40.txt index fb911c967373b04abf75421166f11e01640ba27d..c2fbd07df8cd133c607a15b402eced05cb8166af 100644 --- a/0K/text/rot_40.txt +++ b/0K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (9.74, -80.49, 40.68) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (8.20, -44.32, 16.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.75, -0.64) - Axis 2: (0.86, 0.44, -0.27) - Axis 3: (0.48, -0.50, 0.72) + Axis 1: (-0.98, -0.13, 0.14) + Axis 2: (0.14, 0.02, 0.99) + Axis 3: (-0.13, 0.99, 0.00) Rotation applied: x=122.2°, y=-31.2°, z=-15.1°. diff --git a/0K/text/rot_41.txt b/0K/text/rot_41.txt index dd5787a6ca78fbda6443be304808329a4e890d42..06ef5cd9d3e70b3186c190135ae71914496be061 100644 --- a/0K/text/rot_41.txt +++ b/0K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-5.00, 9.75, -90.04) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.83, -0.21, -47.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, 0.87, 0.49) - Axis 2: (0.86, 0.24, -0.44) - Axis 3: (-0.51, 0.43, -0.75) + Axis 1: (-0.96, -0.25, 0.10) + Axis 2: (-0.27, 0.90, -0.33) + Axis 3: (0.00, 0.35, 0.94) Rotation applied: x=-139.3°, y=26.4°, z=162.1°. diff --git a/0K/text/rot_42.txt b/0K/text/rot_42.txt index 16359fdd97017ba7f028ebf68069445dc694766e..7802dffb045e0b9c5be5885aa72adc2b29dde741 100644 --- a/0K/text/rot_42.txt +++ b/0K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (59.62, 54.20, 41.67) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (33.01, 24.15, 25.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, -0.31, 0.92) - Axis 2: (-0.39, 0.84, 0.38) - Axis 3: (0.89, 0.45, -0.08) + Axis 1: (0.68, -0.70, -0.22) + Axis 2: (0.49, 0.65, -0.58) + Axis 3: (-0.55, -0.29, -0.79) Rotation applied: x=2.7°, y=15.3°, z=0.5°. diff --git a/0K/text/rot_43.txt b/0K/text/rot_43.txt index 0fa657da5f11c6cabe35f57e150de8a3bc5a9f57..0f0fc824ed8be4491d351b2e8ffcdc793b780ba7 100644 --- a/0K/text/rot_43.txt +++ b/0K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (30.74, 73.27, -43.76) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.68, 35.48, -27.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.22, 0.81) - Axis 2: (0.80, 0.43, 0.42) - Axis 3: (0.26, -0.87, 0.41) + Axis 1: (0.73, 0.18, 0.66) + Axis 2: (0.43, -0.87, -0.24) + Axis 3: (-0.53, -0.46, 0.71) Rotation applied: x=152.5°, y=33.3°, z=137.0°. diff --git a/0K/text/rot_44.txt b/0K/text/rot_44.txt index 470a576a37c1a273465a244f2778e3ef2643415e..06f4b553f1ea947f191bd0ba8ac6fb1f216e53c1 100644 --- a/0K/text/rot_44.txt +++ b/0K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (81.15, 28.26, -29.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (43.16, 18.42, -10.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.90, 0.35) - Axis 2: (0.01, 0.36, -0.93) - Axis 3: (0.97, -0.24, -0.08) + Axis 1: (0.33, -0.25, 0.91) + Axis 2: (-0.59, 0.69, 0.41) + Axis 3: (0.73, 0.67, -0.08) Rotation applied: x=-83.1°, y=-21.1°, z=-25.0°. diff --git a/0K/text/rot_45.txt b/0K/text/rot_45.txt index 66c9d5f1006d8ade16cb726e1955b758597c04e9..d960e66115b86e5c2aa004d8571ce3f05f98e783 100644 --- a/0K/text/rot_45.txt +++ b/0K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (35.52, 37.08, 74.78) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (13.49, 21.59, 40.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.77, 0.36) - Axis 2: (0.77, 0.62, -0.16) - Axis 3: (0.35, -0.19, 0.92) + Axis 1: (-0.71, -0.50, 0.50) + Axis 2: (-0.70, 0.53, -0.47) + Axis 3: (0.03, 0.68, 0.73) Rotation applied: x=22.7°, y=-62.1°, z=-96.3°. diff --git a/0K/text/rot_46.txt b/0K/text/rot_46.txt index 6fcd70129f043e3559e3532e66ab5e28dd8d5e60..117862678445b895387418200317d493dfd41b67 100644 --- a/0K/text/rot_46.txt +++ b/0K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (37.52, 44.32, -69.69) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (18.67, 18.83, -40.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.61, 0.73) - Axis 2: (0.94, 0.31, 0.16) - Axis 3: (0.13, -0.73, 0.67) + Axis 1: (0.86, 0.18, 0.48) + Axis 2: (-0.18, 0.98, -0.05) + Axis 3: (0.48, 0.04, -0.87) Rotation applied: x=178.0°, y=41.0°, z=138.1°. diff --git a/0K/text/rot_47.txt b/0K/text/rot_47.txt index 36fb76877129131180a44f9e62fb57437a5a6183..3a20167aa7d97b9448990c2b8353ae2cc069a5f7 100644 --- a/0K/text/rot_47.txt +++ b/0K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-27.83, -83.84, 20.58) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-12.63, -43.52, 16.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, -0.40, 0.77) - Axis 2: (-0.35, 0.72, 0.60) - Axis 3: (0.80, 0.57, -0.21) + Axis 1: (-0.48, 0.43, 0.76) + Axis 2: (0.87, 0.29, 0.39) + Axis 3: (0.05, -0.86, 0.51) Rotation applied: x=-44.4°, y=-27.4°, z=-169.8°. diff --git a/0K/text/rot_48.txt b/0K/text/rot_48.txt index 0507bc3b6762545a6eca590fe5f469d72497a5de..3d92dc1310563097bb756f9eb739fe2a8630dd29 100644 --- a/0K/text/rot_48.txt +++ b/0K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (23.58, 26.26, -83.56) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (9.04, 9.69, -46.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.72, -0.69) - Axis 2: (-0.99, -0.01, 0.17) - Axis 3: (0.13, -0.70, 0.71) + Axis 1: (0.98, -0.07, 0.18) + Axis 2: (-0.10, -0.98, 0.15) + Axis 3: (0.16, -0.16, -0.97) Rotation applied: x=-160.5°, y=32.2°, z=133.2°. diff --git a/0K/text/rot_49.txt b/0K/text/rot_49.txt index 8938a03901877353e8bad69ef5f615ee2948ea63..b5a4054959533d9cf036835cf364c745294dcac5 100644 --- a/0K/text/rot_49.txt +++ b/0K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-55.11, 57.17, -43.84) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-25.43, 34.51, -21.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, 0.95, 0.29) - Axis 2: (0.94, -0.00, -0.33) - Axis 3: (-0.31, 0.31, -0.90) + Axis 1: (-0.81, -0.26, 0.53) + Axis 2: (0.43, 0.35, 0.83) + Axis 3: (-0.40, 0.90, -0.17) Rotation applied: x=-41.4°, y=72.1°, z=56.5°. diff --git a/0K/text/rot_5.txt b/0K/text/rot_5.txt index bf4828f2d380aaff55292d8e4a5b5d8f82be55d0..e003e89bfc7e5b57263cbc9e05287983057a70a4 100644 --- a/0K/text/rot_5.txt +++ b/0K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (86.66, -22.53, 14.48) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (47.30, -8.22, 3.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.17, 0.79) - Axis 2: (-0.19, 0.98, 0.06) - Axis 3: (-0.78, -0.12, -0.61) + Axis 1: (-0.16, -0.98, -0.10) + Axis 2: (0.27, -0.14, 0.95) + Axis 3: (0.95, -0.13, -0.29) Rotation applied: x=148.0°, y=-35.3°, z=43.5°. diff --git a/0K/text/rot_50.txt b/0K/text/rot_50.txt index acc2c271b119c3b79a24bf5f6382080f89bc6aa4..131cc5117a0dfe150786c44163abc8a3c566fbc1 100644 --- a/0K/text/rot_50.txt +++ b/0K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-42.17, 78.91, -14.91) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-25.39, 40.78, -3.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.06, 0.43) - Axis 2: (0.43, -0.08, 0.90) - Axis 3: (-0.09, -1.00, -0.05) + Axis 1: (0.27, 0.24, 0.93) + Axis 2: (0.56, 0.75, -0.35) + Axis 3: (0.78, -0.62, -0.07) Rotation applied: x=-75.6°, y=-27.4°, z=70.8°. diff --git a/0K/text/rot_51.txt b/0K/text/rot_51.txt index b1540dfe1efcd56372ded9187cc0f23150c5d1c7..62e91cc38ab7a6917010669629847856070e5afc 100644 --- a/0K/text/rot_51.txt +++ b/0K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (53.78, 45.95, 56.78) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (26.45, 20.95, 34.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.04, 0.95) - Axis 2: (-0.14, 0.99, -0.01) - Axis 3: (0.94, 0.13, 0.31) + Axis 1: (0.36, -0.89, 0.27) + Axis 2: (0.90, 0.26, -0.35) + Axis 3: (0.24, 0.37, 0.90) Rotation applied: x=-7.1°, y=-15.1°, z=-21.3°. diff --git a/0K/text/rot_52.txt b/0K/text/rot_52.txt index e066646910e0d47505376d3360e3489d4a4585ee..502489e0dc2d75b5a7030365da301e972c3a79e6 100644 --- a/0K/text/rot_52.txt +++ b/0K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (38.97, -77.65, -26.08) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (18.58, -43.50, -8.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.62, -0.76) - Axis 2: (0.98, 0.07, -0.19) - Axis 3: (0.07, 0.78, 0.62) + Axis 1: (0.90, 0.41, -0.12) + Axis 2: (0.04, 0.21, 0.98) + Axis 3: (0.43, -0.89, 0.17) Rotation applied: x=-46.9°, y=28.1°, z=-126.4°. diff --git a/0K/text/rot_53.txt b/0K/text/rot_53.txt index 17d7ed88146f678f6b4c259bf2a0d45711542490..bf508b0f8a71449958cceea3f23699890d6c98a5 100644 --- a/0K/text/rot_53.txt +++ b/0K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (15.63, -34.50, 82.42) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (11.42, -13.52, 44.77) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.36, -0.43) - Axis 2: (0.40, -0.92, 0.00) - Axis 3: (0.39, 0.17, -0.90) + Axis 1: (0.35, -0.87, -0.35) + Axis 2: (0.76, 0.48, -0.43) + Axis 3: (0.55, -0.12, 0.83) Rotation applied: x=28.6°, y=-52.2°, z=153.2°. diff --git a/0K/text/rot_54.txt b/0K/text/rot_54.txt index 5653d683a695ff4390c2930e08e7a89b3c70263f..17c7dba03a6fae663f9bd3a1d066c2e654360786 100644 --- a/0K/text/rot_54.txt +++ b/0K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-59.66, 61.58, -29.59) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-32.06, 34.44, -10.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.32, 0.71) - Axis 2: (0.78, 0.38, 0.50) - Axis 3: (0.11, -0.87, 0.49) + Axis 1: (0.58, 0.68, 0.45) + Axis 2: (0.20, 0.42, -0.89) + Axis 3: (0.79, -0.61, -0.11) Rotation applied: x=-58.9°, y=11.6°, z=73.4°. diff --git a/0K/text/rot_55.txt b/0K/text/rot_55.txt index fa62ab79ec39bed7b7644c58778d725be823aba6..8bfeebd276dfaa7ba81f17854b5ba68a7a262c3e 100644 --- a/0K/text/rot_55.txt +++ b/0K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-78.72, -16.47, -41.95) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-41.83, -13.81, -19.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, 0.97, 0.07) - Axis 2: (0.04, 0.06, -1.00) - Axis 3: (0.98, -0.22, 0.02) + Axis 1: (-0.37, -0.16, 0.91) + Axis 2: (-0.62, 0.78, -0.11) + Axis 3: (0.69, 0.60, 0.39) Rotation applied: x=-109.3°, y=-26.8°, z=168.5°. diff --git a/0K/text/rot_56.txt b/0K/text/rot_56.txt index 697b9b9e1e2407a26cd2297d7cd2cc78d01312c5..447848c40ab04de8a86a0835f752ec7bdaf43074 100644 --- a/0K/text/rot_56.txt +++ b/0K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-37.81, 1.54, 82.44) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-15.22, 3.49, 45.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.08, -0.74) - Axis 2: (-0.28, -0.89, 0.35) - Axis 3: (-0.69, 0.44, 0.57) + Axis 1: (-0.17, -0.98, 0.02) + Axis 2: (-0.98, 0.17, 0.03) + Axis 3: (0.04, 0.01, 1.00) Rotation applied: x=22.3°, y=-19.5°, z=120.9°. diff --git a/0K/text/rot_57.txt b/0K/text/rot_57.txt index 630bf8b15502f5dc877dbffb1a346311f4235a9e..136bbf15c28df242e58690c69e694264bbb32511 100644 --- a/0K/text/rot_57.txt +++ b/0K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-54.92, 4.39, 72.06) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-24.63, 0.39, 41.35) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.60, -0.75) - Axis 2: (0.85, 0.51, 0.09) - Axis 3: (0.44, -0.61, -0.66) + Axis 1: (-0.71, -0.56, -0.42) + Axis 2: (-0.63, 0.78, 0.03) + Axis 3: (-0.31, -0.29, 0.91) Rotation applied: x=1.3°, y=-37.8°, z=89.2°. diff --git a/0K/text/rot_58.txt b/0K/text/rot_58.txt index 53f2401ab7b53f5e5a3c184bff2f011b131a3b1a..85ee26fd6104c812670d90b47d12b8118c45f521 100644 --- a/0K/text/rot_58.txt +++ b/0K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (29.28, -84.36, -15.91) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.36, -43.07, -13.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.27, 0.96) - Axis 2: (0.65, 0.72, -0.25) - Axis 3: (0.76, -0.64, 0.12) + Axis 1: (0.82, 0.43, -0.37) + Axis 2: (0.55, -0.42, 0.72) + Axis 3: (0.15, -0.80, -0.59) Rotation applied: x=148.3°, y=-0.1°, z=-12.6°. diff --git a/0K/text/rot_59.txt b/0K/text/rot_59.txt index 20bcd0f232eab76e1d03b6ba0ae83d76881e2ea3..f4c358d6282d8f48d7f8381fabfeb13a03de058b 100644 --- a/0K/text/rot_59.txt +++ b/0K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-89.52, -8.98, 11.54) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-47.70, 1.04, 6.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, -0.78, -0.45) - Axis 2: (-0.27, -0.59, 0.77) - Axis 3: (0.87, 0.20, 0.46) + Axis 1: (0.09, -0.63, 0.78) + Axis 2: (0.45, 0.72, 0.53) + Axis 3: (0.89, -0.30, -0.34) Rotation applied: x=30.8°, y=50.3°, z=172.3°. diff --git a/0K/text/rot_6.txt b/0K/text/rot_6.txt index 27182a6415375af7c5131c9070dbce6f7343a28b..2b12848171aa6f3f79ef475cc911706c8182633b 100644 --- a/0K/text/rot_6.txt +++ b/0K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (18.18, 63.20, -62.47) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (12.10, 36.58, -28.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, -0.91, -0.39) - Axis 2: (0.80, -0.33, 0.51) - Axis 3: (0.59, 0.24, -0.77) + Axis 1: (-0.95, 0.07, -0.31) + Axis 2: (-0.27, 0.33, 0.90) + Axis 3: (0.17, 0.94, -0.30) Rotation applied: x=-80.3°, y=26.4°, z=3.0°. diff --git a/0K/text/rot_60.txt b/0K/text/rot_60.txt index 3ed3f07874a04c863806ac7ab64b1307d29d86c4..a3a394ffcbcc0ca72a081e58e43ecb86a5821337 100644 --- a/0K/text/rot_60.txt +++ b/0K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-2.84, -51.17, -74.85) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-3.75, -31.33, -36.35) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.98, 0.19) - Axis 2: (0.88, -0.10, -0.47) - Axis 3: (0.48, 0.16, 0.86) + Axis 1: (-0.97, -0.13, 0.21) + Axis 2: (-0.25, 0.47, -0.85) + Axis 3: (-0.01, 0.87, 0.48) Rotation applied: x=-92.8°, y=32.6°, z=-174.2°. diff --git a/0K/text/rot_61.txt b/0K/text/rot_61.txt index e8a04ff04c7a39775a2b53af89171041778401ea..0d31baac5ac8ebd1c6a542d8888e41fcae90130e 100644 --- a/0K/text/rot_61.txt +++ b/0K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-29.61, 77.81, -36.01) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-10.13, 42.88, -19.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.76, -0.11) - Axis 2: (-0.67, 0.49, 0.56) - Axis 3: (0.37, -0.43, 0.82) + Axis 1: (-0.63, 0.19, 0.75) + Axis 2: (0.77, 0.07, 0.63) + Axis 3: (-0.07, -0.98, 0.19) Rotation applied: x=30.4°, y=81.9°, z=95.9°. diff --git a/0K/text/rot_62.txt b/0K/text/rot_62.txt index bf5b4fdfccc2db04fa55abd8c643ee43a1a9ce8c..c3083e4e7d8709be539cd07953068c0acbc48c29 100644 --- a/0K/text/rot_62.txt +++ b/0K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-53.78, -34.79, 64.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-24.85, -16.14, 37.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.14, -0.87) - Axis 2: (-0.16, -0.98, -0.07) - Axis 3: (0.87, -0.10, -0.48) + Axis 1: (-0.04, 0.93, 0.37) + Axis 2: (0.98, -0.03, 0.18) + Axis 3: (0.18, 0.37, -0.91) Rotation applied: x=-5.0°, y=-26.5°, z=141.6°. diff --git a/0K/text/rot_63.txt b/0K/text/rot_63.txt index 9ba7b21f89aa619e56f5369186e7a00ad9958a95..dada4cd9ab47197b5d622c435471997e816642b1 100644 --- a/0K/text/rot_63.txt +++ b/0K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-29.30, 47.04, -71.81) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-19.85, 21.07, -38.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.54, -0.62) - Axis 2: (-0.68, -0.12, 0.72) - Axis 3: (0.47, -0.83, 0.30) + Axis 1: (-0.88, 0.04, 0.48) + Axis 2: (0.08, 1.00, 0.06) + Axis 3: (-0.47, 0.09, -0.88) Rotation applied: x=-144.0°, y=-5.1°, z=136.7°. diff --git a/0K/text/rot_64.txt b/0K/text/rot_64.txt index 32524499ab28f8f155f0742995434195bf4e5fa1..cfcfb38542f264d59bcae2a9eba8edf1b8815f87 100644 --- a/0K/text/rot_64.txt +++ b/0K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-87.99, 21.86, 2.67) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-47.31, 8.22, -3.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, 0.10, 0.88) - Axis 2: (-0.19, 0.98, -0.01) - Axis 3: (0.87, 0.16, -0.47) + Axis 1: (0.17, 0.99, 0.00) + Axis 2: (0.41, -0.07, -0.91) + Axis 3: (0.89, -0.16, 0.42) Rotation applied: x=151.0°, y=-25.6°, z=-138.1°. diff --git a/0K/text/rot_65.txt b/0K/text/rot_65.txt index 17924257b3beee2c58bcecadfc4af72a322dd520..cef5751c88ee37da0146e1a6fbc632ec244bc88e 100644 --- a/0K/text/rot_65.txt +++ b/0K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-57.94, -64.74, 26.08) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-34.94, -30.38, 13.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.36, 0.38) - Axis 2: (0.21, -0.42, 0.88) - Axis 3: (0.47, 0.83, 0.28) + Axis 1: (-0.49, 0.20, -0.85) + Axis 2: (0.19, -0.92, -0.33) + Axis 3: (0.85, 0.32, -0.42) Rotation applied: x=45.0°, y=42.1°, z=-133.1°. diff --git a/0K/text/rot_66.txt b/0K/text/rot_66.txt index 88e2b0ba347cd153f354f59913f00f05fc0440ab..cd1a1d3aea83754f974627237d96d49245191f10 100644 --- a/0K/text/rot_66.txt +++ b/0K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (18.14, -62.64, -63.04) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (7.17, -29.61, -37.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.07, -0.81) - Axis 2: (-0.37, -0.91, 0.20) - Axis 3: (-0.72, 0.41, 0.56) + Axis 1: (0.46, 0.74, -0.50) + Axis 2: (-0.87, 0.48, -0.09) + Axis 3: (-0.17, -0.47, -0.86) Rotation applied: x=171.0°, y=35.1°, z=4.5°. diff --git a/0K/text/rot_67.txt b/0K/text/rot_67.txt index 63f9be0dde8d9079e7ee9f4485e47d261dba3121..1437219c2d49cabdfb1aa2a6f91cf4fb781ad113 100644 --- a/0K/text/rot_67.txt +++ b/0K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-58.88, -46.76, -50.74) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-28.51, -29.59, -25.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.91, 0.26) - Axis 2: (-0.03, 0.27, -0.96) - Axis 3: (0.94, 0.33, 0.06) + Axis 1: (0.20, 0.51, -0.83) + Axis 2: (0.94, -0.34, 0.02) + Axis 3: (-0.28, -0.79, -0.55) Rotation applied: x=-121.7°, y=-23.6°, z=-153.8°. diff --git a/0K/text/rot_68.txt b/0K/text/rot_68.txt index 413a3f325dcff506b69db88ec8fa00eafa6ef446..db07debb8dedff48fb7d313512a0495b26fc80ff 100644 --- a/0K/text/rot_68.txt +++ b/0K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-60.35, -49.20, -46.53) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-27.52, -28.04, -27.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.25, 0.92) - Axis 2: (0.75, -0.53, 0.40) - Axis 3: (-0.58, -0.81, 0.02) + Axis 1: (-0.58, 0.79, -0.22) + Axis 2: (-0.75, -0.40, 0.53) + Axis 3: (-0.33, -0.47, -0.82) Rotation applied: x=-174.8°, y=-12.8°, z=-99.8°. diff --git a/0K/text/rot_69.txt b/0K/text/rot_69.txt index e75dc2c19691b07245107bc08650f6dc229625d0..8ada934be77c879045f8f0c67bc79295e16bbacc 100644 --- a/0K/text/rot_69.txt +++ b/0K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-27.48, 80.13, 32.44) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-14.01, 44.52, 11.79) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.78, 0.56) - Axis 2: (0.54, 0.35, 0.76) - Axis 3: (0.79, -0.53, -0.32) + Axis 1: (-0.70, -0.03, -0.72) + Axis 2: (-0.72, -0.02, 0.70) + Axis 3: (0.04, -1.00, 0.00) Rotation applied: x=108.9°, y=4.1°, z=163.2°. diff --git a/0K/text/rot_7.txt b/0K/text/rot_7.txt index 0cfbebf30f4e65a93a50f3e03f5e6ae921eaf61e..876e7f7f81931acd4646565583983039174802dd 100644 --- a/0K/text/rot_7.txt +++ b/0K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-41.18, 55.35, 58.89) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-24.83, 24.70, 33.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.34, 0.30) - Axis 2: (-0.44, 0.80, -0.41) - Axis 3: (0.10, 0.50, 0.86) + Axis 1: (0.28, -0.65, 0.70) + Axis 2: (0.57, 0.70, 0.42) + Axis 3: (0.77, -0.28, -0.57) Rotation applied: x=-8.1°, y=-71.5°, z=12.9°. diff --git a/0K/text/rot_70.txt b/0K/text/rot_70.txt index e53b610bb0fbab9592f41e43d3ec47c252afd24f..7a849e5a080ceaf3f74536fc543f8ed971387a71 100644 --- a/0K/text/rot_70.txt +++ b/0K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (87.66, -5.68, -22.62) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (46.11, 2.56, -13.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, 0.68, -0.68) - Axis 2: (0.22, -0.73, -0.65) - Axis 3: (0.93, -0.03, 0.35) + Axis 1: (0.13, 0.80, 0.59) + Axis 2: (-0.58, 0.54, -0.60) + Axis 3: (0.80, 0.26, -0.53) Rotation applied: x=-164.3°, y=-38.7°, z=23.1°. diff --git a/0K/text/rot_71.txt b/0K/text/rot_71.txt index 7dce5380878dd7ddaa7c9fe43a16d3570a081e1e..520d70998db7510cf03559891e16895dc1e00430 100644 --- a/0K/text/rot_71.txt +++ b/0K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (40.57, -66.24, 46.84) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (22.30, -31.22, 29.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.34, -0.70) - Axis 2: (-0.76, 0.44, 0.47) - Axis 3: (-0.15, -0.83, 0.54) + Axis 1: (0.65, -0.22, -0.73) + Axis 2: (-0.40, -0.91, -0.08) + Axis 3: (0.65, -0.35, 0.68) Rotation applied: x=-28.6°, y=-43.4°, z=-133.3°. diff --git a/0K/text/rot_72.txt b/0K/text/rot_72.txt index 14dfa128d02df4bc24afd5f3904a4347e6c5bdfb..b235b2ab32bc1f5a87c56cd73d8a94e4eb6d2eb5 100644 --- a/0K/text/rot_72.txt +++ b/0K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-52.40, -54.64, -49.97) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-32.07, -25.16, -25.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.11, 0.18) - Axis 2: (-0.04, -0.95, 0.32) - Axis 3: (0.21, 0.31, 0.93) + Axis 1: (0.20, -0.81, 0.55) + Axis 2: (-0.43, 0.43, 0.79) + Axis 3: (0.88, 0.39, 0.27) Rotation applied: x=-57.2°, y=76.7°, z=130.9°. diff --git a/0K/text/rot_73.txt b/0K/text/rot_73.txt index 8ec3a7c52c91b65f7c83ffb2f1cff42d13501b32..21d1ed3903ffd905655db3ea036b5c976bd76b16 100644 --- a/0K/text/rot_73.txt +++ b/0K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-84.13, -30.91, -13.96) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-43.16, -16.90, -13.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.11, 0.94) - Axis 2: (-0.73, 0.61, 0.31) - Axis 3: (0.61, 0.78, -0.11) + Axis 1: (0.44, -0.79, -0.43) + Axis 2: (-0.38, -0.60, 0.71) + Axis 3: (0.82, 0.15, 0.56) Rotation applied: x=145.4°, y=2.3°, z=-101.1°. diff --git a/0K/text/rot_74.txt b/0K/text/rot_74.txt index 063e4274f92241a5bf00d81437eec1e65dd78247..a90bfa0a97d4b6aa944cca5cae70c7bd04e11f43 100644 --- a/0K/text/rot_74.txt +++ b/0K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (28.30, 49.52, -70.53) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (19.85, 27.27, -34.35) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.68, -0.25) - Axis 2: (-0.63, 0.73, -0.28) - Axis 3: (-0.37, 0.04, 0.93) + Axis 1: (0.82, -0.57, 0.02) + Axis 2: (0.22, 0.35, 0.91) + Axis 3: (0.53, 0.74, -0.42) Rotation applied: x=-86.3°, y=43.8°, z=-32.3°. diff --git a/0K/text/rot_75.txt b/0K/text/rot_75.txt index aadd3e66df0dc11a4b158281935408c57ff6a751..3dfd87348619317fd2fade4e16ae0102693ddecc 100644 --- a/0K/text/rot_75.txt +++ b/0K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (57.89, 2.04, -69.80) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (29.30, 6.69, -37.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.73, -0.65) - Axis 2: (-0.18, -0.68, -0.71) - Axis 3: (0.97, 0.02, -0.26) + Axis 1: (0.43, 0.77, 0.47) + Axis 2: (0.84, -0.53, 0.10) + Axis 3: (0.33, 0.35, -0.88) Rotation applied: x=-146.2°, y=-6.6°, z=19.1°. diff --git a/0K/text/rot_76.txt b/0K/text/rot_76.txt index dba46d6573f7e527a91eb5575c4ddc9e92a9e3e1..560d92257cd21a98123a0bc23256be5fc77bdf8f 100644 --- a/0K/text/rot_76.txt +++ b/0K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (47.24, -36.44, 68.32) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (20.00, -21.45, 38.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.19, 0.81) - Axis 2: (0.55, 0.65, 0.52) - Axis 3: (-0.63, 0.73, -0.26) + Axis 1: (-0.42, -0.87, -0.27) + Axis 2: (-0.90, 0.37, 0.23) + Axis 3: (0.10, -0.34, 0.94) Rotation applied: x=20.4°, y=1.7°, z=-72.4°. diff --git a/0K/text/rot_77.txt b/0K/text/rot_77.txt index 8bc04f9d89893ba6886cb72839bc283d5c27fd4a..1143f0147f8d69a73c81b207d8f650e47f934456 100644 --- a/0K/text/rot_77.txt +++ b/0K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (48.02, -29.18, -71.21) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (28.24, -10.37, -37.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.74, 0.55) - Axis 2: (0.55, 0.29, 0.78) - Axis 3: (0.74, -0.61, -0.29) + Axis 1: (0.81, 0.22, 0.55) + Axis 2: (0.26, -0.97, 0.00) + Axis 3: (-0.53, -0.14, 0.84) Rotation applied: x=-138.6°, y=-6.8°, z=-24.4°. diff --git a/0K/text/rot_78.txt b/0K/text/rot_78.txt index ddfd7c44cba98c30a49287aa3bc97e8a6ae9da7a..fef99efbf24f6fff3f70fa573e1d2ac0d13fe8fb 100644 --- a/0K/text/rot_78.txt +++ b/0K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (86.08, 13.95, 24.96) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (43.93, 12.64, 15.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, 0.97, 0.06) - Axis 2: (0.67, -0.12, -0.73) - Axis 3: (0.70, -0.22, 0.68) + Axis 1: (-0.37, 0.22, 0.90) + Axis 2: (-0.48, 0.78, -0.39) + Axis 3: (0.79, 0.58, 0.19) Rotation applied: x=-92.3°, y=-70.6°, z=-26.7°. diff --git a/0K/text/rot_79.txt b/0K/text/rot_79.txt index 56d0e9f1d0e3031f68817e36dbe7b87c43734e88..d90ced543afc1491e968112e535f0fe08cbdf861 100644 --- a/0K/text/rot_79.txt +++ b/0K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (52.01, 18.89, -71.87) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (24.03, 14.50, -39.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, -0.53, 0.70) - Axis 2: (-0.11, 0.76, 0.65) - Axis 3: (0.87, 0.38, -0.30) + Axis 1: (-0.08, -0.92, -0.39) + Axis 2: (0.98, -0.13, 0.12) + Axis 3: (-0.16, -0.37, 0.91) Rotation applied: x=-150.0°, y=-3.0°, z=43.4°. diff --git a/0K/text/rot_8.txt b/0K/text/rot_8.txt index 1c2d86a2bfa315b7ed8ab543c43682dfad377928..913982f1fe06adfc1e9d810a25c127657c0f8203 100644 --- a/0K/text/rot_8.txt +++ b/0K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (43.00, 73.89, -30.33) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (24.05, 36.11, -20.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.20, 0.69) - Axis 2: (0.71, 0.35, 0.61) - Axis 3: (0.12, -0.91, 0.39) + Axis 1: (0.57, 0.09, 0.81) + Axis 2: (-0.43, 0.88, 0.21) + Axis 3: (0.70, 0.47, -0.54) Rotation applied: x=137.4°, y=38.5°, z=124.9°. diff --git a/0K/text/rot_80.txt b/0K/text/rot_80.txt index 8dc19e097420e4e78bfd5c768f4b95670ef0876f..671fd970db8334c4a219886f24a6278b8a78c2e7 100644 --- a/0K/text/rot_80.txt +++ b/0K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (73.37, -2.31, -53.28) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (40.17, -6.31, -25.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.58, -0.36) - Axis 2: (0.60, 0.80, 0.07) - Axis 3: (-0.33, 0.16, 0.93) + Axis 1: (0.33, 0.90, 0.29) + Axis 2: (-0.12, 0.34, -0.93) + Axis 3: (0.94, -0.27, -0.22) Rotation applied: x=-62.5°, y=59.4°, z=-90.0°. diff --git a/0K/text/rot_81.txt b/0K/text/rot_81.txt index ac9845a2104a316b5d225c1fc9c92375f874ebe1..c73f1b49bc333b06a2bc9b138da645933b315ffa 100644 --- a/0K/text/rot_81.txt +++ b/0K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-53.69, -54.62, 48.59) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-28.09, -32.74, 21.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.67, -0.56) - Axis 2: (-0.87, 0.41, 0.28) - Axis 3: (-0.04, -0.62, 0.78) + Axis 1: (0.71, -0.69, -0.13) + Axis 2: (0.16, -0.02, 0.99) + Axis 3: (0.69, 0.72, -0.10) Rotation applied: x=116.2°, y=-34.2°, z=-62.6°. diff --git a/0K/text/rot_82.txt b/0K/text/rot_82.txt index 014160900fd9d31e4e78bf2f5d88948e89f5dee3..c6532c2a89295440ecec4418cab1e661166d7a0e 100644 --- a/0K/text/rot_82.txt +++ b/0K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (66.02, -0.81, -62.19) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (32.98, 4.72, -34.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.58, -0.79) - Axis 2: (0.01, -0.81, -0.59) - Axis 3: (0.98, 0.12, -0.15) + Axis 1: (0.26, 0.89, 0.37) + Axis 2: (0.88, -0.37, 0.29) + Axis 3: (0.40, 0.25, -0.88) Rotation applied: x=-158.5°, y=-8.9°, z=29.0°. diff --git a/0K/text/rot_83.txt b/0K/text/rot_83.txt index 9faafe97ba9c89dc6e637d82b4169c0058d20ab4..08ae6f20126a6ecc8b0f41be5375d26397106a8c 100644 --- a/0K/text/rot_83.txt +++ b/0K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (27.18, 11.55, 85.76) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (13.21, 0.50, 46.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, 0.68, -0.63) - Axis 2: (0.47, -0.73, -0.49) - Axis 3: (0.79, 0.11, 0.60) + Axis 1: (-0.62, 0.77, 0.17) + Axis 2: (0.79, 0.60, 0.14) + Axis 3: (-0.01, -0.22, 0.98) Rotation applied: x=33.1°, y=-16.6°, z=-14.3°. diff --git a/0K/text/rot_84.txt b/0K/text/rot_84.txt index 49ffa8dd9a6b8945b35549721054bbe6934ba0f4..131b27d3091d2de3d72d93bc035dd4c9e5597d79 100644 --- a/0K/text/rot_84.txt +++ b/0K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (75.27, -19.50, -46.71) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (40.28, -15.17, -21.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.62, -0.48) - Axis 2: (0.70, 0.71, 0.02) - Axis 3: (-0.36, 0.33, 0.87) + Axis 1: (0.44, 0.88, 0.20) + Axis 2: (-0.01, 0.22, -0.97) + Axis 3: (0.90, -0.42, -0.11) Rotation applied: x=-55.3°, y=51.9°, z=-92.2°. diff --git a/0K/text/rot_85.txt b/0K/text/rot_85.txt index 0e5eab3425457fce68ca9680eb7ac9ab8e413e90..aa453678462e443dcd050bf729ab2ab0aeaaa03a 100644 --- a/0K/text/rot_85.txt +++ b/0K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (26.07, -51.74, -69.80) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.76, -22.81, -38.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, -0.53, 0.81) - Axis 2: (0.75, 0.42, 0.52) - Axis 3: (0.61, -0.74, -0.29) + Axis 1: (0.93, 0.26, 0.25) + Axis 2: (0.21, -0.96, 0.21) + Axis 3: (0.29, -0.14, -0.95) Rotation applied: x=-159.3°, y=-0.1°, z=-27.7°. diff --git a/0K/text/rot_86.txt b/0K/text/rot_86.txt index 5953b39deae37eceeee78e6528ace088c86ce3e8..3d67ecb88b2e4b82d59a4db875805d28b86458fe 100644 --- a/0K/text/rot_86.txt +++ b/0K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (30.89, 66.64, 53.23) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (11.54, 38.25, 26.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.90, -0.22) - Axis 2: (0.91, 0.33, -0.23) - Axis 3: (0.14, 0.29, 0.95) + Axis 1: (-0.88, -0.06, 0.47) + Axis 2: (0.47, -0.28, 0.84) + Axis 3: (-0.08, -0.96, -0.28) Rotation applied: x=115.9°, y=-71.4°, z=163.6°. diff --git a/0K/text/rot_87.txt b/0K/text/rot_87.txt index 0ebef8946aca68aab199b47853cc4217271394f7..ee3314c4546b4397c84acfa612f9ee443d109c33 100644 --- a/0K/text/rot_87.txt +++ b/0K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-11.64, 89.89, -3.37) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-10.83, 46.62, -5.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.30, -0.79) - Axis 2: (0.79, 0.51, -0.33) - Axis 3: (-0.31, 0.80, 0.51) + Axis 1: (0.93, 0.18, -0.32) + Axis 2: (0.20, 0.51, 0.84) + Axis 3: (0.32, -0.84, 0.43) Rotation applied: x=168.4°, y=-38.1°, z=143.9°. diff --git a/0K/text/rot_88.txt b/0K/text/rot_88.txt index 0171493f4b24780e412580044cf863517e88663a..87a9a50de60579fa990f80328bf2775b60feea36 100644 --- a/0K/text/rot_88.txt +++ b/0K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (1.70, 88.06, -21.68) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-4.74, 46.17, -12.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.27, -0.63) - Axis 2: (0.69, 0.25, -0.68) - Axis 3: (0.02, 0.93, 0.36) + Axis 1: (-0.76, 0.10, 0.64) + Axis 2: (0.56, 0.59, 0.58) + Axis 3: (-0.32, 0.80, -0.51) Rotation applied: x=-160.8°, y=-40.7°, z=112.7°. diff --git a/0K/text/rot_89.txt b/0K/text/rot_89.txt index fc31e13bc1a72a1aaf5b25da4988931f8ff0d8e6..a3b5d52c3bad694b00c97d8e0ec71c0e3a3dae2c 100644 --- a/0K/text/rot_89.txt +++ b/0K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (7.02, -20.64, 88.05) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (2.77, -5.32, 47.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.78, -0.57) - Axis 2: (0.85, -0.46, 0.25) - Axis 3: (-0.46, -0.42, 0.78) + Axis 1: (-0.89, 0.44, 0.10) + Axis 2: (-0.40, -0.87, 0.29) + Axis 3: (0.21, 0.21, 0.95) Rotation applied: x=30.2°, y=-34.0°, z=-168.4°. diff --git a/0K/text/rot_9.txt b/0K/text/rot_9.txt index a5d7d6dee20c1783e9fba5efc6f735c5af0b6227..2b6ffeaa92524d592c4ccc2ba6bf946363db1cff 100644 --- a/0K/text/rot_9.txt +++ b/0K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (90.46, 5.67, 3.66) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (47.91, 2.60, -3.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.39, 0.80) - Axis 2: (-0.44, 0.68, -0.58) - Axis 3: (0.78, 0.62, 0.14) + Axis 1: (0.09, -0.76, 0.65) + Axis 2: (0.38, 0.63, 0.68) + Axis 3: (0.92, -0.18, -0.35) Rotation applied: x=128.7°, y=8.1°, z=61.6°. diff --git a/0K/text/rot_90.txt b/0K/text/rot_90.txt index 099201dcbdc0c4d70d263e3900e10bedbdab77a1..bc27d3caf44aa8983e4598febbd7140caa8e603e 100644 --- a/0K/text/rot_90.txt +++ b/0K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (23.43, 59.60, -64.24) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (7.39, 34.30, -32.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.48, -0.40) - Axis 2: (-0.21, 0.41, 0.89) - Axis 3: (0.59, 0.78, -0.22) + Axis 1: (-0.16, 0.70, 0.70) + Axis 2: (0.97, 0.25, -0.04) + Axis 3: (-0.20, 0.67, -0.72) Rotation applied: x=-129.6°, y=-13.5°, z=63.7°. diff --git a/0K/text/rot_91.txt b/0K/text/rot_91.txt index 6d7c232a7ed06abe9d7cfbf063d281ba454918e3..b92cc08f8cf282d90ac2816d6e66f90eeeef68c7 100644 --- a/0K/text/rot_91.txt +++ b/0K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (55.32, -62.02, -36.34) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (30.36, -34.69, -13.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.33, -0.64) - Axis 2: (0.72, 0.37, -0.59) - Axis 3: (-0.04, 0.87, 0.50) + Axis 1: (0.53, 0.67, -0.51) + Axis 2: (-0.30, -0.42, -0.86) + Axis 3: (0.79, -0.61, 0.02) Rotation applied: x=-65.3°, y=9.8°, z=-108.4°. diff --git a/0K/text/rot_92.txt b/0K/text/rot_92.txt index dda6a5003fde90bc2023d24bae7eb235685a4b98..1a1aa22c40c0e4d2b940526dba2044c753fe9e50 100644 --- a/0K/text/rot_92.txt +++ b/0K/text/rot_92.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-20.95, 22.11, 85.44) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-14.21, 6.81, 45.49) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.43, 0.33) - Axis 2: (-0.42, 0.90, 0.11) - Axis 3: (0.34, 0.04, 0.94) + Axis 1: (0.34, -0.91, 0.24) + Axis 2: (0.73, 0.42, 0.54) + Axis 3: (-0.59, -0.01, 0.80) Rotation applied: x=42.7°, y=-50.6°, z=-36.9°. diff --git a/0K/text/rot_93.txt b/0K/text/rot_93.txt index a62c85162debaf8855537e839994daca0de33871..b09884a7b07c3ba50609d75d5837bc347c28e3a5 100644 --- a/0K/text/rot_93.txt +++ b/0K/text/rot_93.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (45.91, -74.21, -24.75) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (19.19, -41.95, -13.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.85, 0.13) - Axis 2: (-0.68, 0.31, -0.66) - Axis 3: (-0.52, 0.43, 0.74) + Axis 1: (-0.57, 0.01, -0.82) + Axis 2: (-0.81, -0.15, 0.56) + Axis 3: (0.12, -0.99, -0.09) Rotation applied: x=48.0°, y=74.6°, z=-56.8°. diff --git a/0K/text/rot_94.txt b/0K/text/rot_94.txt index 8bbef315f5de72def61e8423ae62c2eea8c555c2..5cac36c2fa97162d0a61a7851b34ec04745b8acc 100644 --- a/0K/text/rot_94.txt +++ b/0K/text/rot_94.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-59.98, 68.01, -2.12) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-35.55, 32.27, -3.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.13, -0.68) - Axis 2: (-0.31, -0.82, 0.49) - Axis 3: (-0.62, 0.56, 0.55) + Axis 1: (0.61, 0.62, -0.50) + Axis 2: (-0.01, -0.63, -0.78) + Axis 3: (0.79, -0.48, 0.37) Rotation applied: x=178.8°, y=-46.3°, z=170.6°. diff --git a/0K/text/rot_95.txt b/0K/text/rot_95.txt index 6399405f5032e15b775747becc2a86621e8a2402..679d0584197c33573259625043c84e90c0e17e1b 100644 --- a/0K/text/rot_95.txt +++ b/0K/text/rot_95.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (68.12, -25.90, 54.01) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (39.48, -10.08, 25.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.14, 0.41) - Axis 2: (-0.16, 0.99, -0.02) - Axis 3: (-0.40, -0.09, -0.91) + Axis 1: (0.13, 0.97, 0.18) + Axis 2: (0.23, 0.15, -0.96) + Axis 3: (0.96, -0.17, 0.20) Rotation applied: x=115.8°, y=-53.1°, z=64.2°. diff --git a/0K/text/rot_96.txt b/0K/text/rot_96.txt index 2b387ab98feba95d32e21c655a2f10e2c1cbf3cc..9077e9f935e605862d7e8621856ad0c8d2bb077f 100644 --- a/0K/text/rot_96.txt +++ b/0K/text/rot_96.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-20.86, -37.41, -79.96) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-9.22, -24.87, -40.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, -0.85, -0.19) - Axis 2: (-0.44, -0.43, 0.79) - Axis 3: (0.75, 0.31, 0.59) + Axis 1: (-0.55, -0.65, 0.53) + Axis 2: (-0.83, 0.34, -0.45) + Axis 3: (-0.11, 0.68, 0.72) Rotation applied: x=-116.3°, y=8.1°, z=-151.7°. diff --git a/0K/text/rot_97.txt b/0K/text/rot_97.txt index 59fece717134295dc1e9bcc1996f5d010d14a39a..562de4d8d0571226bba0fa0166de2a25cceeed64 100644 --- a/0K/text/rot_97.txt +++ b/0K/text/rot_97.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (25.98, -34.13, 79.93) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (16.65, -22.14, 39.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, -0.97, -0.04) - Axis 2: (-0.75, -0.22, 0.62) - Axis 3: (0.61, 0.12, 0.78) + Axis 1: (0.93, 0.08, -0.35) + Axis 2: (0.22, 0.66, 0.72) + Axis 3: (0.29, -0.75, 0.60) Rotation applied: x=77.0°, y=-23.4°, z=14.4°. diff --git a/0K/text/rot_98.txt b/0K/text/rot_98.txt index 85b101540c8e039ec6a330b373b56b1027f1c5f9..90e6a971c1634be54058fc8121bf9a08048a1a04 100644 --- a/0K/text/rot_98.txt +++ b/0K/text/rot_98.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (28.65, -64.64, -56.82) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (19.74, -30.84, -31.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.34, 0.71) - Axis 2: (-0.66, -0.26, -0.70) - Axis 3: (-0.42, 0.90, 0.06) + Axis 1: (0.86, 0.03, 0.51) + Axis 2: (-0.14, -0.95, 0.29) + Axis 3: (-0.49, 0.33, 0.81) Rotation applied: x=-152.7°, y=-16.6°, z=-45.0°. diff --git a/0K/text/rot_99.txt b/0K/text/rot_99.txt index b4feda9423c6ccc4244e601307c82534943b5a53..7c52810ba965ddd33d56152317edba1fed41d301 100644 --- a/0K/text/rot_99.txt +++ b/0K/text/rot_99.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 18.4 Å in z, enclosing a volume of 5448.0 ų. -Its center of mass is located at (-63.17, -51.55, -39.74) Å. -The radius of gyration is 7.28 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.0 Ų, leading to a sphericity of 1.515. -Asphericity β = 0.501, acylindricity γ = 0.192; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.86–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.81 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.2°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.5 Å in z, enclosing a volume of 5156.9 ų. +Its center of mass is located at (-35.68, -22.42, -23.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 956.4 Ų, leading to a sphericity of 1.509. +Asphericity β = 0.331, acylindricity γ = 0.420; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.86–12.97 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.27 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.50, -0.22) - Axis 2: (0.52, 0.59, -0.63) - Axis 3: (0.18, 0.64, 0.75) + Axis 1: (-0.28, -0.44, 0.85) + Axis 2: (-0.31, 0.88, 0.36) + Axis 3: (0.91, 0.16, 0.38) Rotation applied: x=124.4°, y=72.0°, z=-72.3°. diff --git a/1000K/text/rot_0.txt b/1000K/text/rot_0.txt index c4a6d44c2e90563c0b87567cba652381f85fb911..85bac4c0e650067d0a2a7ebfbd302790f713e6ca 100644 --- a/1000K/text/rot_0.txt +++ b/1000K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (47.02, 56.21, 53.48) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (25.38, 25.39, 32.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.78, 0.61) - Axis 2: (-0.20, 0.59, 0.79) - Axis 3: (0.97, 0.22, 0.09) + Axis 1: (-0.97, 0.00, 0.26) + Axis 2: (0.15, 0.84, 0.53) + Axis 3: (-0.22, 0.55, -0.81) Rotation applied: x=0°, y=0°, z=0°. diff --git a/1000K/text/rot_1.txt b/1000K/text/rot_1.txt index 98d36f8428bc0c241a06e371da7c0ae67527d812..027099cb783c424454115e08d6d68046e146576c 100644 --- a/1000K/text/rot_1.txt +++ b/1000K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (9.71, 38.27, -81.68) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-0.50, 19.29, -44.11) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.13, -0.11) - Axis 2: (-0.15, 0.32, 0.94) - Axis 3: (-0.09, 0.94, -0.34) + Axis 1: (0.09, -0.99, -0.07) + Axis 2: (-0.40, -0.10, 0.91) + Axis 3: (0.91, 0.06, 0.41) Rotation applied: x=-147.2°, y=8.7°, z=103.3°. diff --git a/1000K/text/rot_10.txt b/1000K/text/rot_10.txt index daac90c2c41ea3b3358a33267f9fe6952bc41e86..0c4d55a2488ecc4ecbfb87de62cb6725d4142405 100644 --- a/1000K/text/rot_10.txt +++ b/1000K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-55.30, 59.59, 40.26) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-28.38, 28.69, 26.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.48, -0.85) - Axis 2: (0.97, -0.03, -0.26) - Axis 3: (0.15, 0.88, 0.45) + Axis 1: (-0.51, -0.81, -0.27) + Axis 2: (-0.86, 0.50, 0.13) + Axis 3: (-0.04, -0.30, 0.95) Rotation applied: x=-28.8°, y=-29.3°, z=65.5°. diff --git a/1000K/text/rot_100.txt b/1000K/text/rot_100.txt index bbd0a9f10dfa64e4a418853d8eeb3064ffca7831..fb35d152337bdd15ceffe214d2dd39669d39ccaa 100644 --- a/1000K/text/rot_100.txt +++ b/1000K/text/rot_100.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (40.95, 53.16, 61.05) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (26.70, 26.81, 29.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.20, 0.49) - Axis 2: (0.47, -0.13, 0.87) - Axis 3: (-0.24, -0.97, -0.02) + Axis 1: (0.01, -0.95, 0.31) + Axis 2: (0.24, 0.31, 0.92) + Axis 3: (0.97, -0.07, -0.23) Rotation applied: x=66.6°, y=12.4°, z=75.9°. diff --git a/1000K/text/rot_101.txt b/1000K/text/rot_101.txt index b779ffa64f9bcb9922e0dc2e4d2283240aa41f2d..1819eb510e33d1718f4b3699a18dcca46ca5ec8e 100644 --- a/1000K/text/rot_101.txt +++ b/1000K/text/rot_101.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (13.79, 72.77, -52.38) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (6.46, 35.10, -32.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.60, 0.78) - Axis 2: (0.77, 0.39, -0.50) - Axis 3: (-0.60, 0.70, -0.38) + Axis 1: (-0.85, 0.51, -0.11) + Axis 2: (0.51, 0.79, -0.34) + Axis 3: (0.08, 0.35, 0.93) Rotation applied: x=165.7°, y=21.2°, z=145.3°. diff --git a/1000K/text/rot_102.txt b/1000K/text/rot_102.txt index e3f25c79297908c74ff04361329dd4fb0e2e9b1f..d899980137c541728600bc0fb95d63bb63bcc52e 100644 --- a/1000K/text/rot_102.txt +++ b/1000K/text/rot_102.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-25.88, -41.83, -76.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-18.28, -24.14, -37.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.29, 0.51) - Axis 2: (-0.09, 0.92, 0.38) - Axis 3: (-0.58, 0.27, -0.77) + Axis 1: (0.53, -0.63, 0.57) + Axis 2: (-0.11, 0.62, 0.78) + Axis 3: (0.84, 0.48, -0.25) Rotation applied: x=-94.2°, y=37.8°, z=148.7°. diff --git a/1000K/text/rot_103.txt b/1000K/text/rot_103.txt index 2cb4890780951ea8d341d4c7e0a47a1d6540d12b..7040601b171336a1c5be4102e1fc310f66f29838 100644 --- a/1000K/text/rot_103.txt +++ b/1000K/text/rot_103.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (17.60, 36.32, 81.25) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (4.93, 22.89, 42.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.59, -0.16) - Axis 2: (0.51, 0.79, 0.34) - Axis 3: (-0.33, -0.19, 0.93) + Axis 1: (-0.47, -0.52, 0.72) + Axis 2: (0.57, 0.44, 0.69) + Axis 3: (0.67, -0.74, -0.09) Rotation applied: x=64.2°, y=-54.4°, z=-151.9°. diff --git a/1000K/text/rot_104.txt b/1000K/text/rot_104.txt index c0aad05c1fb2cf7bcfa879743f747b77c876fdc4..0f15f0bea9d74a0eddca084be401f0297192b52a 100644 --- a/1000K/text/rot_104.txt +++ b/1000K/text/rot_104.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (6.70, -8.16, 90.10) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (3.54, 1.46, 47.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 1.00, 0.03) - Axis 2: (0.74, 0.02, 0.67) - Axis 3: (0.67, 0.06, -0.74) + Axis 1: (-0.91, -0.11, 0.40) + Axis 2: (-0.42, 0.32, -0.85) + Axis 3: (0.04, 0.94, 0.33) Rotation applied: x=40.7°, y=-35.9°, z=176.2°. diff --git a/1000K/text/rot_105.txt b/1000K/text/rot_105.txt index 7b8032d838f412fa9444a5a43b87f58443c04d99..6e33e8519d0a1604411f4fcda965e363907253a7 100644 --- a/1000K/text/rot_105.txt +++ b/1000K/text/rot_105.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (32.51, -26.04, 80.59) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (18.56, -8.25, 43.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, -0.97, -0.17) - Axis 2: (0.90, -0.23, 0.38) - Axis 3: (-0.40, -0.09, 0.91) + Axis 1: (-0.74, -0.03, 0.67) + Axis 2: (0.58, -0.54, 0.61) + Axis 3: (-0.34, -0.84, -0.41) Rotation applied: x=30.3°, y=-56.1°, z=172.4°. diff --git a/1000K/text/rot_106.txt b/1000K/text/rot_106.txt index 975e3b966bc1b9008eb0ae1ef98d5fc746523545..bb7a6f4877c4bc27328569f34505b5336c56bf9e 100644 --- a/1000K/text/rot_106.txt +++ b/1000K/text/rot_106.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-87.82, 19.42, 11.83) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-44.88, 15.67, 7.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.30, 0.94, 0.18) - Axis 2: (0.63, -0.05, -0.77) - Axis 3: (0.72, -0.34, 0.61) + Axis 1: (-0.42, 0.25, -0.87) + Axis 2: (0.91, 0.12, -0.40) + Axis 3: (-0.01, 0.96, 0.28) Rotation applied: x=15.2°, y=46.3°, z=141.0°. diff --git a/1000K/text/rot_107.txt b/1000K/text/rot_107.txt index 7485abafb013fbae2be65915358e98a970c2b402..ca6de2b0828466fc0ec557da2f4c287c095bdecb 100644 --- a/1000K/text/rot_107.txt +++ b/1000K/text/rot_107.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (22.18, 75.77, -44.69) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.76, 42.84, -18.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.44, 0.90) - Axis 2: (-0.49, 0.79, -0.36) - Axis 3: (0.87, 0.42, -0.25) + Axis 1: (-0.99, -0.05, 0.13) + Axis 2: (-0.12, 0.71, -0.69) + Axis 3: (0.06, 0.70, 0.71) Rotation applied: x=-75.9°, y=4.0°, z=17.6°. diff --git a/1000K/text/rot_108.txt b/1000K/text/rot_108.txt index 345d43f7943c72c97d5a0d5b23837a53de6b3ffe..18fe38c6ca6e8d1a8bb1941d04662d8b08d67069 100644 --- a/1000K/text/rot_108.txt +++ b/1000K/text/rot_108.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (86.85, -20.81, 15.97) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (46.31, -6.18, 11.61) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.81, 0.58) - Axis 2: (0.89, 0.25, -0.39) - Axis 3: (-0.46, 0.53, -0.71) + Axis 1: (0.07, -0.62, 0.78) + Axis 2: (0.94, -0.22, -0.26) + Axis 3: (0.33, 0.75, 0.57) Rotation applied: x=-77.5°, y=-57.1°, z=-59.6°. diff --git a/1000K/text/rot_109.txt b/1000K/text/rot_109.txt index a06a75948f624aa646297934df20f4fc40623ec0..5f6db26a2043664d3e236feadc81a4af12106d3b 100644 --- a/1000K/text/rot_109.txt +++ b/1000K/text/rot_109.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (9.62, 85.18, -29.71) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (2.79, 46.85, -10.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.28, 0.89) - Axis 2: (-0.58, 0.68, -0.45) - Axis 3: (0.73, 0.68, 0.07) + Axis 1: (-0.92, -0.33, -0.21) + Axis 2: (0.13, -0.76, 0.64) + Axis 3: (-0.37, 0.56, 0.74) Rotation applied: x=-77.8°, y=-15.3°, z=35.1°. diff --git a/1000K/text/rot_11.txt b/1000K/text/rot_11.txt index 652b3a6ba709e6f3a66822e17595144f1c12abb5..8ea50f448e87eb24bce4b5fc1c92f2eb53874af5 100644 --- a/1000K/text/rot_11.txt +++ b/1000K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (0.54, -90.72, -0.04) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (0.61, -47.79, -5.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.06, 0.99) - Axis 2: (0.68, 0.73, 0.12) - Axis 3: (0.73, -0.69, 0.04) + Axis 1: (-0.93, 0.34, -0.13) + Axis 2: (0.36, 0.91, -0.22) + Axis 3: (-0.04, 0.25, 0.97) Rotation applied: x=134.5°, y=3.2°, z=-30.9°. diff --git a/1000K/text/rot_110.txt b/1000K/text/rot_110.txt index 3a9dba667ae0296cd6ca3ceea24fe46793188f26..3998f8814bb40353b04a7229bb6d4d46f58250ac 100644 --- a/1000K/text/rot_110.txt +++ b/1000K/text/rot_110.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-80.70, -33.82, -23.93) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.96, -21.09, -16.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.58, 0.64) - Axis 2: (-0.68, 0.19, -0.71) - Axis 3: (0.53, 0.79, -0.30) + Axis 1: (-0.23, -0.78, 0.59) + Axis 2: (-0.95, 0.05, -0.31) + Axis 3: (-0.21, 0.63, 0.75) Rotation applied: x=170.7°, y=-21.0°, z=-110.2°. diff --git a/1000K/text/rot_111.txt b/1000K/text/rot_111.txt index 9e956839a26a1003cdd727b669a8c6ffd6da7473..05d52ac9bbb770b166f58f4c0cbb7dc07861674d 100644 --- a/1000K/text/rot_111.txt +++ b/1000K/text/rot_111.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-53.52, 58.62, 43.93) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-31.68, 26.54, 24.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, -0.80, 0.28) - Axis 2: (-0.84, 0.50, -0.20) - Axis 3: (-0.02, 0.35, 0.94) + Axis 1: (0.34, 0.15, 0.93) + Axis 2: (-0.58, 0.81, 0.08) + Axis 3: (0.74, 0.57, -0.37) Rotation applied: x=-54.2°, y=-80.3°, z=58.5°. diff --git a/1000K/text/rot_112.txt b/1000K/text/rot_112.txt index 877a265efa3c1c304b9f24490ca40878e9fc75bd..a906bc7ea085b90789bfca13cd8e8cc8ef6a587d 100644 --- a/1000K/text/rot_112.txt +++ b/1000K/text/rot_112.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (4.60, -87.66, 22.90) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (2.16, -47.66, 6.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, 0.19, 0.98) - Axis 2: (0.65, 0.74, -0.14) - Axis 3: (0.76, -0.64, 0.13) + Axis 1: (-0.96, 0.28, -0.10) + Axis 2: (0.29, 0.83, -0.48) + Axis 3: (0.05, 0.49, 0.87) Rotation applied: x=118.6°, y=1.1°, z=-29.7°. diff --git a/1000K/text/rot_113.txt b/1000K/text/rot_113.txt index 4fa7e2b73c80441e894b8c52a001256bb85c0418..fcf374b8758d887c91827c62b5221a6b57fdae64 100644 --- a/1000K/text/rot_113.txt +++ b/1000K/text/rot_113.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (66.68, -58.57, 18.82) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (34.58, -29.67, 15.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, 0.20, 0.96) - Axis 2: (0.98, 0.06, 0.17) - Axis 3: (0.02, -0.98, 0.21) + Axis 1: (-0.37, -0.93, 0.08) + Axis 2: (-0.92, 0.38, 0.07) + Axis 3: (0.10, 0.05, 0.99) Rotation applied: x=-39.4°, y=-16.5°, z=-102.0°. diff --git a/1000K/text/rot_114.txt b/1000K/text/rot_114.txt index 1f05b99e35157dc5d88b0de81111dce180ef49cd..bcd58b24e4b9e4afb447da3bc333aeb30eee4796 100644 --- a/1000K/text/rot_114.txt +++ b/1000K/text/rot_114.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-87.43, 1.05, 24.18) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-44.91, 4.56, 16.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.73, 0.64) - Axis 2: (0.56, 0.43, -0.71) - Axis 3: (0.79, -0.53, 0.30) + Axis 1: (-0.51, 0.63, -0.59) + Axis 2: (0.86, 0.41, -0.31) + Axis 3: (-0.04, 0.66, 0.75) Rotation applied: x=-9.0°, y=21.0°, z=132.4°. diff --git a/1000K/text/rot_115.txt b/1000K/text/rot_115.txt index 0875aee874f8cd77f2e53d25d9a18c48608887cf..252be3922e3eb02d37f5a889d7cd2708a809b9b9 100644 --- a/1000K/text/rot_115.txt +++ b/1000K/text/rot_115.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (62.35, 15.64, 64.01) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (36.96, 6.14, 30.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, -0.32, -0.66) - Axis 2: (0.45, -0.53, 0.72) - Axis 3: (-0.59, -0.78, -0.21) + Axis 1: (-0.33, -0.94, 0.06) + Axis 2: (0.40, -0.08, 0.91) + Axis 3: (0.86, -0.32, -0.40) Rotation applied: x=80.0°, y=0.7°, z=56.0°. diff --git a/1000K/text/rot_116.txt b/1000K/text/rot_116.txt index fa1e4920ca7c2909754ded13be6c6dc6df07f6ae..0d22c000c2bf89bda801c475b86830f213764a4c 100644 --- a/1000K/text/rot_116.txt +++ b/1000K/text/rot_116.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (81.42, 38.29, -11.63) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (45.43, 15.04, -5.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.92, -0.10) - Axis 2: (-0.72, -0.36, -0.59) - Axis 3: (0.58, 0.16, -0.80) + Axis 1: (-0.23, -0.04, 0.97) + Axis 2: (0.73, 0.66, 0.19) + Axis 3: (0.65, -0.75, 0.12) Rotation applied: x=12.6°, y=62.3°, z=-3.5°. diff --git a/1000K/text/rot_117.txt b/1000K/text/rot_117.txt index 468c1a8510d1356c674f036c601b439e25e2b59d..00585e92e24c21b8fedf6b51b525e9bf93c4b188 100644 --- a/1000K/text/rot_117.txt +++ b/1000K/text/rot_117.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (61.50, -44.30, 49.85) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (28.30, -24.72, 30.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.25, 0.60) - Axis 2: (-0.56, -0.20, -0.80) - Axis 3: (-0.33, 0.95, -0.01) + Axis 1: (-0.10, 0.94, 0.34) + Axis 2: (0.85, -0.09, 0.52) + Axis 3: (0.52, 0.34, -0.79) Rotation applied: x=0.2°, y=4.5°, z=-83.4°. diff --git a/1000K/text/rot_118.txt b/1000K/text/rot_118.txt index c8a0717dc89455d58deba41ff4bfca6a8360e1b0..8efc3da0e55b5d6722f8b70c60f316d90bb4547b 100644 --- a/1000K/text/rot_118.txt +++ b/1000K/text/rot_118.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (28.97, 60.62, -60.96) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (14.98, 27.91, -36.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.72, 0.68) - Axis 2: (0.88, 0.24, -0.41) - Axis 3: (-0.47, 0.65, -0.60) + Axis 1: (-0.77, 0.53, -0.36) + Axis 2: (0.63, 0.68, -0.37) + Axis 3: (-0.04, 0.51, 0.86) Rotation applied: x=168.6°, y=35.7°, z=142.3°. diff --git a/1000K/text/rot_119.txt b/1000K/text/rot_119.txt index 927c05d1a420002583a472ff6fac39b6d87c237d..6c629d1fc0c533fc7dbf8a5926781d5c8b20b73f 100644 --- a/1000K/text/rot_119.txt +++ b/1000K/text/rot_119.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-3.23, -88.27, 20.71) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-2.31, -47.80, 5.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.17, 0.98) - Axis 2: (0.72, 0.68, -0.15) - Axis 3: (-0.69, 0.71, -0.09) + Axis 1: (-0.93, 0.37, -0.06) + Axis 2: (0.36, 0.81, -0.47) + Axis 3: (0.13, 0.46, 0.88) Rotation applied: x=118.6°, y=3.6°, z=-35.3°. diff --git a/1000K/text/rot_12.txt b/1000K/text/rot_12.txt index e67b52e3bdcbfa9acfe58cb77c7d037ce7edf792..30a6d056285ff602686be4bd851e949f481e43d6 100644 --- a/1000K/text/rot_12.txt +++ b/1000K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (64.31, 54.91, 32.84) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (37.92, 25.00, 15.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, -0.69, -0.30) - Axis 2: (0.50, 0.10, 0.86) - Axis 3: (-0.57, -0.72, 0.41) + Axis 1: (-0.29, -0.65, 0.71) + Axis 2: (0.44, 0.56, 0.70) + Axis 3: (0.85, -0.51, -0.12) Rotation applied: x=54.9°, y=37.1°, z=48.3°. diff --git a/1000K/text/rot_120.txt b/1000K/text/rot_120.txt index 093366efb97461b2812fc722638d15232c3669d2..dacc76064ba83e86078d3f6cee9fe9beb56fcf94 100644 --- a/1000K/text/rot_120.txt +++ b/1000K/text/rot_120.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (48.77, -76.48, -1.64) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (22.01, -42.73, 2.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.39, 0.60) - Axis 2: (-0.71, 0.41, -0.56) - Axis 3: (0.03, 0.83, 0.56) + Axis 1: (0.29, 0.57, 0.77) + Axis 2: (0.83, -0.55, 0.10) + Axis 3: (-0.48, -0.61, 0.63) Rotation applied: x=-18.9°, y=36.2°, z=-108.5°. diff --git a/1000K/text/rot_121.txt b/1000K/text/rot_121.txt index 389f1d1cfe3a959ba06fce2795fd00e6db249ef4..3b878bfe67c1c1c711d3826bd045caf5331178d7 100644 --- a/1000K/text/rot_121.txt +++ b/1000K/text/rot_121.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (35.36, -56.05, -61.95) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.19, -33.78, -30.76) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.68, 0.33) - Axis 2: (-0.72, 0.70, 0.02) - Axis 3: (0.24, 0.23, 0.94) + Axis 1: (-0.48, 0.10, -0.87) + Axis 2: (0.74, -0.48, -0.47) + Axis 3: (0.47, 0.87, -0.16) Rotation applied: x=-77.2°, y=61.1°, z=-160.7°. diff --git a/1000K/text/rot_122.txt b/1000K/text/rot_122.txt index de314176240dcda2d55bc0bdace78506a9a9b9a4..9f0b5eb51eb752a552cfdd24438784b80d9a9d31 100644 --- a/1000K/text/rot_122.txt +++ b/1000K/text/rot_122.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (32.53, 57.10, -62.54) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (12.62, 33.59, -32.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.77, -0.59, -0.23) - Axis 2: (0.16, -0.17, 0.97) - Axis 3: (-0.61, -0.79, -0.04) + Axis 1: (-0.66, -0.63, -0.42) + Axis 2: (-0.33, -0.26, 0.91) + Axis 3: (-0.68, 0.74, -0.04) Rotation applied: x=-130.1°, y=-15.1°, z=56.2°. diff --git a/1000K/text/rot_123.txt b/1000K/text/rot_123.txt index c8d77825ff14de574b611e1a89949b26f5885911..dcc886c706fad50cc73da548fe47ec5b955c8175 100644 --- a/1000K/text/rot_123.txt +++ b/1000K/text/rot_123.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (53.14, 45.84, 57.49) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (32.62, 21.31, 28.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.48, 0.42) - Axis 2: (0.39, -0.16, 0.90) - Axis 3: (0.51, 0.86, -0.07) + Axis 1: (-0.27, -0.87, 0.41) + Axis 2: (0.29, 0.33, 0.90) + Axis 3: (0.92, -0.36, -0.17) Rotation applied: x=62.2°, y=17.1°, z=58.3°. diff --git a/1000K/text/rot_124.txt b/1000K/text/rot_124.txt index 1049c6bc107439335302db2bd07e7cd4d75cde32..a58b2078c9c2a83d7dccc832f50a85a57487b183 100644 --- a/1000K/text/rot_124.txt +++ b/1000K/text/rot_124.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-31.82, 83.12, -17.56) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-12.20, 46.11, -6.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.34, -0.43) - Axis 2: (-0.53, 0.69, 0.49) - Axis 3: (-0.12, -0.64, 0.76) + Axis 1: (-0.29, -0.29, 0.91) + Axis 2: (-0.68, 0.73, 0.02) + Axis 3: (0.67, 0.61, 0.41) Rotation applied: x=-19.7°, y=51.8°, z=58.1°. diff --git a/1000K/text/rot_125.txt b/1000K/text/rot_125.txt index c54560b7d4cbfa6b47a67eb2572792f202fd631d..c395b0f27c0215e4ae27209c1c5a26495727ff6f 100644 --- a/1000K/text/rot_125.txt +++ b/1000K/text/rot_125.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-65.13, 17.94, -60.56) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-30.62, 12.75, -34.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.51, 0.50) - Axis 2: (-0.66, 0.74, -0.16) - Axis 3: (0.29, 0.44, 0.85) + Axis 1: (0.03, 0.72, 0.69) + Axis 2: (0.90, -0.32, 0.29) + Axis 3: (0.44, 0.61, -0.66) Rotation applied: x=166.8°, y=58.7°, z=-97.7°. diff --git a/1000K/text/rot_126.txt b/1000K/text/rot_126.txt index 28887f50eb6369bd4d58bf84b62777e0156d9845..74aedc5433190d9086ad9d323df09a7f1bd536bc 100644 --- a/1000K/text/rot_126.txt +++ b/1000K/text/rot_126.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-85.66, -7.36, 28.95) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-43.65, -1.38, 20.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.30, 0.48, 0.82) - Axis 2: (0.52, 0.64, -0.57) - Axis 3: (0.80, -0.60, 0.06) + Axis 1: (-0.54, 0.78, -0.31) + Axis 2: (0.84, 0.49, -0.22) + Axis 3: (0.02, 0.38, 0.92) Rotation applied: x=-18.9°, y=4.1°, z=129.8°. diff --git a/1000K/text/rot_127.txt b/1000K/text/rot_127.txt index 781cd97484ece96ee3c6eb625e3515bd19f52a8d..ee6e7ac56a3eb036f9d71cc9718a4c120be2cbae 100644 --- a/1000K/text/rot_127.txt +++ b/1000K/text/rot_127.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (43.91, -68.94, -39.37) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (27.19, -36.09, -16.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.05, -0.77) - Axis 2: (0.77, -0.10, -0.63) - Axis 3: (0.04, 0.99, -0.10) + Axis 1: (0.38, 0.87, -0.32) + Axis 2: (0.46, -0.47, -0.76) + Axis 3: (0.81, -0.14, 0.57) Rotation applied: x=-91.1°, y=-18.5°, z=-97.4°. diff --git a/1000K/text/rot_128.txt b/1000K/text/rot_128.txt index e6c3909e495123e99f58af771531cb041ce79dd3..d525db0b5c75e355309ced7a0189792429d1fb5e 100644 --- a/1000K/text/rot_128.txt +++ b/1000K/text/rot_128.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-1.15, -43.74, -79.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-3.00, -18.42, -44.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.85, -0.39) - Axis 2: (-0.67, -0.53, -0.52) - Axis 3: (0.65, -0.07, -0.76) + Axis 1: (-0.88, -0.11, 0.47) + Axis 2: (0.23, 0.75, 0.62) + Axis 3: (-0.42, 0.65, -0.63) Rotation applied: x=-167.0°, y=42.7°, z=10.8°. diff --git a/1000K/text/rot_129.txt b/1000K/text/rot_129.txt index 9dc7de60df4f759c28488b98c9a7d729111aebea..c5e7e3eb56ae197455911a1c15fee2376286fe6e 100644 --- a/1000K/text/rot_129.txt +++ b/1000K/text/rot_129.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-72.07, 4.90, -54.88) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-41.19, 4.50, -24.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.38, 0.78) - Axis 2: (-0.78, -0.58, -0.21) - Axis 3: (-0.37, 0.72, -0.58) + Axis 1: (0.01, -0.88, 0.48) + Axis 2: (0.67, 0.36, 0.65) + Axis 3: (0.74, -0.32, -0.59) Rotation applied: x=-73.2°, y=25.6°, z=107.1°. diff --git a/1000K/text/rot_13.txt b/1000K/text/rot_13.txt index 1c2ae897e364bc71d6a6860ac94e7e08c8998d3a..0e46a3cd5bf8fd24671a5621091411e3a4be4a59 100644 --- a/1000K/text/rot_13.txt +++ b/1000K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-60.66, -63.17, 23.66) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-32.27, -31.00, 17.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.47, 0.88) - Axis 2: (-0.02, 0.88, -0.47) - Axis 3: (1.00, 0.04, 0.03) + Axis 1: (-0.92, 0.29, -0.26) + Axis 2: (0.33, 0.93, -0.12) + Axis 3: (-0.21, 0.20, 0.96) Rotation applied: x=-24.9°, y=1.4°, z=169.1°. diff --git a/1000K/text/rot_130.txt b/1000K/text/rot_130.txt index 4d914bd14d135c71a3063fa38c55274564a3d848..0241b84aff6b1e6809fcf10d81aa97d93854df68 100644 --- a/1000K/text/rot_130.txt +++ b/1000K/text/rot_130.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (88.22, 21.09, 1.55) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (45.67, 14.82, -3.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.66, 0.72) - Axis 2: (0.82, -0.28, -0.50) - Axis 3: (0.53, 0.69, 0.48) + Axis 1: (-0.17, -0.72, -0.67) + Axis 2: (-0.98, 0.20, 0.04) + Axis 3: (-0.11, -0.67, 0.74) Rotation applied: x=154.8°, y=-29.1°, z=67.7°. diff --git a/1000K/text/rot_131.txt b/1000K/text/rot_131.txt index 1d3f20b9c8bbf4e412e2cd4f55a9a017c5325fdc..548aff86c83e760a6bccfdab072009f255fc25df 100644 --- a/1000K/text/rot_131.txt +++ b/1000K/text/rot_131.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-77.73, 3.96, -46.61) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-38.59, 5.94, -28.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.62, 0.62) - Axis 2: (-0.80, 0.60, -0.02) - Axis 3: (0.36, 0.51, 0.78) + Axis 1: (0.03, 0.73, 0.68) + Axis 2: (0.98, -0.14, 0.11) + Axis 3: (0.18, 0.67, -0.72) Rotation applied: x=146.5°, y=56.1°, z=-104.0°. diff --git a/1000K/text/rot_132.txt b/1000K/text/rot_132.txt index 6f18a0f1748e76188a8ed8c5f1bc507ce209f3da..9614a8bb5707880144e2f5efd817d6c0ed2ab184 100644 --- a/1000K/text/rot_132.txt +++ b/1000K/text/rot_132.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-81.23, 27.91, -29.20) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-45.37, 11.14, -11.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.59, 0.70) - Axis 2: (0.68, 0.33, 0.65) - Axis 3: (0.62, -0.74, -0.28) + Axis 1: (-0.27, 0.83, 0.49) + Axis 2: (-0.71, 0.17, -0.69) + Axis 3: (0.65, 0.53, -0.54) Rotation applied: x=-93.6°, y=-29.0°, z=125.6°. diff --git a/1000K/text/rot_133.txt b/1000K/text/rot_133.txt index c870aaab3e7ae70208fca3e0882b816c234d2c73..7758617a08da8526727f94fb0f9b822b15529e97 100644 --- a/1000K/text/rot_133.txt +++ b/1000K/text/rot_133.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-75.37, -50.44, 2.35) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-40.88, -24.57, 6.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, 0.42, 0.89) - Axis 2: (0.26, 0.89, -0.37) - Axis 3: (0.95, -0.17, 0.27) + Axis 1: (-0.76, 0.49, -0.43) + Axis 2: (0.52, 0.85, 0.05) + Axis 3: (-0.39, 0.19, 0.90) Rotation applied: x=-33.5°, y=13.4°, z=156.4°. diff --git a/1000K/text/rot_134.txt b/1000K/text/rot_134.txt index ce4559b702225cb4711ef5d06f1ecf91fa96dd77..3f5e482f1c161b42f24ec324f6c72f2b459ff647 100644 --- a/1000K/text/rot_134.txt +++ b/1000K/text/rot_134.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-33.03, -43.21, -72.61) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-21.43, -18.66, -38.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.76, -0.09) - Axis 2: (0.74, 0.64, 0.18) - Axis 3: (-0.19, -0.05, 0.98) + Axis 1: (-0.50, -0.27, 0.82) + Axis 2: (0.38, 0.78, 0.49) + Axis 3: (0.77, -0.56, 0.29) Rotation applied: x=-138.6°, y=67.9°, z=45.4°. diff --git a/1000K/text/rot_135.txt b/1000K/text/rot_135.txt index 720f65c2edcdbd2cb4c10794436837955bb0cb03..86770c310d641a07401f979ee79caebd2931dedd 100644 --- a/1000K/text/rot_135.txt +++ b/1000K/text/rot_135.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (84.44, -28.81, -16.45) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (46.26, -9.70, -9.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.26, 0.97, -0.02) - Axis 2: (0.56, -0.17, -0.81) - Axis 3: (0.79, -0.20, 0.58) + Axis 1: (-0.48, 0.15, -0.86) + Axis 2: (0.70, -0.52, -0.49) + Axis 3: (0.52, 0.84, -0.14) Rotation applied: x=-151.0°, y=-46.8°, z=-3.7°. diff --git a/1000K/text/rot_136.txt b/1000K/text/rot_136.txt index 50f65f1446e500e5c0d7abab9a91480eb731a63e..f6052573d8882252bc874b78364e8562b2020fa9 100644 --- a/1000K/text/rot_136.txt +++ b/1000K/text/rot_136.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-53.38, 16.98, 71.36) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-32.51, 6.28, 34.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.52, -0.48) - Axis 2: (-0.68, 0.69, 0.25) - Axis 3: (-0.21, -0.50, 0.84) + Axis 1: (0.11, -0.71, 0.69) + Axis 2: (-0.45, 0.58, 0.68) + Axis 3: (0.89, 0.39, 0.26) Rotation applied: x=92.4°, y=-45.4°, z=-102.2°. diff --git a/1000K/text/rot_137.txt b/1000K/text/rot_137.txt index 1caeed61c2986c677808cffcebe3e7b343b80185..8e2fb8f652b39130ac02df93f4e9cfccdf8b7d1b 100644 --- a/1000K/text/rot_137.txt +++ b/1000K/text/rot_137.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (41.74, -16.58, 78.82) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (25.79, -12.13, 38.80) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.53, 0.53) - Axis 2: (0.02, 0.72, -0.69) - Axis 3: (0.75, 0.44, 0.49) + Axis 1: (-0.67, -0.72, -0.19) + Axis 2: (0.05, -0.30, 0.95) + Axis 3: (-0.74, 0.63, 0.24) Rotation applied: x=74.3°, y=-15.9°, z=32.2°. diff --git a/1000K/text/rot_138.txt b/1000K/text/rot_138.txt index 7dd91bb29d54fd116363b62bbb99dd031a2ba2ac..704bb8a21526f0c897fe4d926dea6c35ab43aef7 100644 --- a/1000K/text/rot_138.txt +++ b/1000K/text/rot_138.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-25.75, -18.39, -85.02) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-8.73, -12.75, -45.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.56, 0.06) - Axis 2: (-0.19, -0.38, 0.91) - Axis 3: (0.53, 0.74, 0.41) + Axis 1: (-0.60, -0.80, -0.01) + Axis 2: (0.29, -0.23, 0.93) + Axis 3: (0.75, -0.55, -0.37) Rotation applied: x=-144.0°, y=13.2°, z=-118.0°. diff --git a/1000K/text/rot_139.txt b/1000K/text/rot_139.txt index ccea4c10266f8514011cee098a6b4aac743e662a..c7ce4edd2376c74a3798b94cf9c4d413bd81f027 100644 --- a/1000K/text/rot_139.txt +++ b/1000K/text/rot_139.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-55.51, -68.43, 21.58) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-32.85, -34.47, 7.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.29, -0.78) - Axis 2: (0.83, 0.11, -0.55) - Axis 3: (0.07, 0.95, 0.30) + Axis 1: (0.29, -0.84, -0.46) + Axis 2: (-0.58, -0.54, 0.61) + Axis 3: (0.76, -0.09, 0.64) Rotation applied: x=94.8°, y=29.6°, z=-87.9°. diff --git a/1000K/text/rot_14.txt b/1000K/text/rot_14.txt index 2f2ed123d7c2760e7a5382cc82b0db3a158af479..4839b8cc6ff58fbc73ffcdb27334f2b8511a1adc 100644 --- a/1000K/text/rot_14.txt +++ b/1000K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (51.93, -35.65, 65.29) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (31.66, -15.21, 32.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.68, 0.26) - Axis 2: (-0.71, 0.70, -0.05) - Axis 3: (0.15, 0.23, 0.96) + Axis 1: (-0.18, 0.46, 0.87) + Axis 2: (-0.46, 0.74, -0.49) + Axis 3: (0.87, 0.49, -0.08) Rotation applied: x=94.4°, y=-63.4°, z=79.4°. diff --git a/1000K/text/rot_140.txt b/1000K/text/rot_140.txt index d6dcd6d4997ba47f27a7df275a255bda30364665..22ea53431638c9545b8e29c2d5beefa60030b95b 100644 --- a/1000K/text/rot_140.txt +++ b/1000K/text/rot_140.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-5.70, -12.26, -89.71) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.86, -10.69, -46.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.68, 0.20) - Axis 2: (-0.41, 0.62, 0.67) - Axis 3: (-0.58, 0.39, -0.71) + Axis 1: (-0.67, 0.63, -0.39) + Axis 2: (-0.36, 0.18, 0.91) + Axis 3: (0.65, 0.75, 0.11) Rotation applied: x=-123.6°, y=32.4°, z=150.1°. diff --git a/1000K/text/rot_141.txt b/1000K/text/rot_141.txt index 7bcf1a59891166381f14c44504a2f2b901e4b073..555f11d71c681bade0ece48d1c94eed3ceaede0e 100644 --- a/1000K/text/rot_141.txt +++ b/1000K/text/rot_141.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (31.08, 85.18, 2.98) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (14.73, 45.67, -3.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, -0.10, 0.93) - Axis 2: (0.84, 0.47, -0.27) - Axis 3: (-0.41, 0.88, 0.25) + Axis 1: (-0.70, 0.61, 0.37) + Axis 2: (0.69, 0.71, 0.14) + Axis 3: (0.18, -0.36, 0.92) Rotation applied: x=140.7°, y=-10.6°, z=128.5°. diff --git a/1000K/text/rot_142.txt b/1000K/text/rot_142.txt index adf51534c759ad53b23c22e2b1544d460bfbec5b..5eeaf00d4da4743b6d321792d59cb72193709c8d 100644 --- a/1000K/text/rot_142.txt +++ b/1000K/text/rot_142.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (27.58, -14.95, 85.12) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (9.04, -7.67, 46.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.01, 0.25) - Axis 2: (0.20, 0.56, 0.80) - Axis 3: (-0.14, 0.83, -0.54) + Axis 1: (-0.09, 0.98, -0.16) + Axis 2: (-0.53, -0.19, -0.83) + Axis 3: (0.84, -0.01, -0.54) Rotation applied: x=25.4°, y=-23.3°, z=-90.8°. diff --git a/1000K/text/rot_143.txt b/1000K/text/rot_143.txt index 4b15fdae35c9979cb05fe012d942348f402ba150..10243b1c376e29088547966b299e8d9676fab3b3 100644 --- a/1000K/text/rot_143.txt +++ b/1000K/text/rot_143.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-9.95, 78.07, 45.12) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-4.55, 44.07, 18.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.45, 0.89) - Axis 2: (0.61, 0.69, 0.40) - Axis 3: (0.79, -0.57, -0.23) + Axis 1: (-0.97, 0.23, 0.08) + Axis 2: (0.22, 0.67, 0.71) + Axis 3: (-0.10, -0.71, 0.70) Rotation applied: x=102.3°, y=-2.0°, z=152.0°. diff --git a/1000K/text/rot_144.txt b/1000K/text/rot_144.txt index 51e7d54f07e78b5ac57a5be6b78615c1d402d330..077545833bb43a7c7a2b31dfb5278edb42098d5b 100644 --- a/1000K/text/rot_144.txt +++ b/1000K/text/rot_144.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (65.90, -54.37, 30.52) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (37.38, -24.09, 18.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.81, -0.43) - Axis 2: (-0.91, 0.27, 0.31) - Axis 3: (0.13, -0.51, 0.85) + Axis 1: (-0.26, -0.40, 0.88) + Axis 2: (-0.73, 0.68, 0.09) + Axis 3: (0.63, 0.62, 0.47) Rotation applied: x=-73.5°, y=-69.5°, z=-91.4°. diff --git a/1000K/text/rot_145.txt b/1000K/text/rot_145.txt index 4fdc7bc9c6fe661ab34803f9afe09117415a5d85..478f0c41ac961c5450b2e62e01649bca89656d36 100644 --- a/1000K/text/rot_145.txt +++ b/1000K/text/rot_145.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (61.25, 56.49, -35.89) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (35.20, 25.24, -21.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.81, 0.38) - Axis 2: (0.90, 0.35, 0.26) - Axis 3: (-0.08, -0.46, 0.88) + Axis 1: (0.31, -0.31, 0.90) + Axis 2: (0.68, 0.73, 0.02) + Axis 3: (0.67, -0.60, -0.44) Rotation applied: x=111.8°, y=73.5°, z=100.5°. diff --git a/1000K/text/rot_146.txt b/1000K/text/rot_146.txt index 37653ba475f47627112bd630e72878e1c38bf872..39eb8f0a77ccd8bbed0e6b453acbdbff133b6185 100644 --- a/1000K/text/rot_146.txt +++ b/1000K/text/rot_146.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (63.13, 52.88, 38.06) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (37.41, 24.36, 18.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, -0.61, -0.42) - Axis 2: (0.53, -0.00, 0.85) - Axis 3: (-0.52, -0.79, 0.32) + Axis 1: (-0.23, -0.75, 0.62) + Axis 2: (0.44, 0.48, 0.76) + Axis 3: (0.87, -0.45, -0.22) Rotation applied: x=63.1°, y=32.0°, z=55.7°. diff --git a/1000K/text/rot_147.txt b/1000K/text/rot_147.txt index bf3d320065761da516fdc89857b22798ec3689ea..9ce7e314aff1181b86c2ad6af114c55156b87b5b 100644 --- a/1000K/text/rot_147.txt +++ b/1000K/text/rot_147.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (29.08, -85.25, -10.79) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.41, -45.72, -9.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, 0.06, 0.75) - Axis 2: (0.28, 0.90, -0.32) - Axis 3: (0.70, -0.42, -0.58) + Axis 1: (-0.78, 0.02, 0.63) + Axis 2: (0.22, -0.93, 0.30) + Axis 3: (0.59, 0.37, 0.72) Rotation applied: x=111.5°, y=45.7°, z=-19.8°. diff --git a/1000K/text/rot_148.txt b/1000K/text/rot_148.txt index b912459865cba25ccde06ed8ad300e7090ee54d2..df1591d4d33bf115bf404b45f6488791c8ee7747 100644 --- a/1000K/text/rot_148.txt +++ b/1000K/text/rot_148.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-87.99, 20.72, 7.60) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-45.22, 14.04, 8.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.26, 0.57, 0.78) - Axis 2: (0.78, 0.35, -0.52) - Axis 3: (0.57, -0.75, 0.35) + Axis 1: (-0.21, 0.80, -0.56) + Axis 2: (0.98, 0.20, -0.08) + Axis 3: (-0.05, 0.57, 0.82) Rotation applied: x=-24.0°, y=20.8°, z=112.8°. diff --git a/1000K/text/rot_149.txt b/1000K/text/rot_149.txt index 4727093eb2c91236f6e85faad1cfe559fea3911e..9878a620459c120f69b5e7f7930d0f0dafc978ab 100644 --- a/1000K/text/rot_149.txt +++ b/1000K/text/rot_149.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-60.60, -44.94, -50.38) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-33.39, -26.86, -21.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.48, -0.84) - Axis 2: (-0.02, -0.86, -0.50) - Axis 3: (0.97, -0.14, 0.20) + Axis 1: (-0.87, 0.50, -0.02) + Axis 2: (0.30, 0.55, 0.78) + Axis 3: (0.40, 0.67, -0.63) Rotation applied: x=-84.1°, y=-0.1°, z=165.2°. diff --git a/1000K/text/rot_15.txt b/1000K/text/rot_15.txt index 53cd50b69bd4f7645b3e333118ff60dee0c40754..d99f44cc109da18eec34218cd13ab514aa77c55c 100644 --- a/1000K/text/rot_15.txt +++ b/1000K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (74.97, 43.32, -27.08) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (37.49, 27.74, -11.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, -0.81, -0.46) - Axis 2: (-0.26, -0.57, 0.78) - Axis 3: (0.89, 0.17, 0.42) + Axis 1: (-0.72, 0.11, -0.68) + Axis 2: (-0.68, -0.31, 0.67) + Axis 3: (0.14, -0.94, -0.30) Rotation applied: x=-112.0°, y=-38.6°, z=10.8°. diff --git a/1000K/text/rot_150.txt b/1000K/text/rot_150.txt index 1ee02d91ca42ac8a53a411cf2369a9f3a9f1df03..947256ce697422dcc0f11fa9956861aa3bcbd34b 100644 --- a/1000K/text/rot_150.txt +++ b/1000K/text/rot_150.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (33.93, 77.89, 31.80) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (17.43, 39.03, 22.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.42, 0.91) - Axis 2: (-0.37, 0.85, 0.37) - Axis 3: (0.93, 0.32, 0.20) + Axis 1: (-1.00, 0.03, 0.01) + Axis 2: (0.03, 0.99, 0.12) + Axis 3: (0.00, -0.12, 0.99) Rotation applied: x=-27.3°, y=-13.0°, z=5.2°. diff --git a/1000K/text/rot_151.txt b/1000K/text/rot_151.txt index 7b40dce3276196a17f58db4b4f5bdf2aa98f5652..5f13d60b66ba020dc91fd0ced73e3912874ef7a1 100644 --- a/1000K/text/rot_151.txt +++ b/1000K/text/rot_151.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (26.06, -27.91, -82.29) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (10.02, -11.00, -45.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.70, -0.36) - Axis 2: (-0.33, -0.65, -0.68) - Axis 3: (0.71, 0.30, -0.64) + Axis 1: (-0.81, -0.51, 0.29) + Axis 2: (-0.16, 0.68, 0.72) + Axis 3: (-0.56, 0.53, -0.63) Rotation applied: x=-162.8°, y=31.7°, z=36.3°. diff --git a/1000K/text/rot_152.txt b/1000K/text/rot_152.txt index 30c69bd29324124e5238c1edae5e922f137aa076..c530d4b739b80fca31df5e287e1649967874e23d 100644 --- a/1000K/text/rot_152.txt +++ b/1000K/text/rot_152.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-26.57, 80.11, 33.27) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-8.56, 43.35, 19.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.17, -0.20) - Axis 2: (-0.25, 0.36, 0.90) - Axis 3: (0.07, -0.92, 0.39) + Axis 1: (0.01, -0.69, 0.73) + Axis 2: (-0.55, 0.60, 0.58) + Axis 3: (0.84, 0.40, 0.37) Rotation applied: x=19.5°, y=32.4°, z=83.8°. diff --git a/1000K/text/rot_153.txt b/1000K/text/rot_153.txt index 460ac993a7c737a789a205344d8443c00e0569f7..133dc750947b162e1052b8e3f94ca2cb88f0fb33 100644 --- a/1000K/text/rot_153.txt +++ b/1000K/text/rot_153.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-1.07, 85.94, 29.05) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-4.86, 46.47, 11.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.13, -0.62) - Axis 2: (-0.39, -0.87, 0.30) - Axis 3: (-0.50, 0.48, 0.73) + Axis 1: (-0.58, 0.08, 0.81) + Axis 2: (0.40, 0.90, 0.19) + Axis 3: (0.71, -0.44, 0.55) Rotation applied: x=140.2°, y=-44.1°, z=155.0°. diff --git a/1000K/text/rot_154.txt b/1000K/text/rot_154.txt index 97706fa4b1c08656cad67c90da80543b4b9b6ce0..fd43e22fe14c2c425db81b2ad8703533cc236026 100644 --- a/1000K/text/rot_154.txt +++ b/1000K/text/rot_154.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-77.07, 41.93, 23.06) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-38.30, 27.17, 10.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, 0.84, -0.33) - Axis 2: (0.34, -0.49, -0.80) - Axis 3: (0.83, -0.23, 0.50) + Axis 1: (-0.64, -0.02, -0.77) + Axis 2: (0.74, -0.25, -0.62) + Axis 3: (0.18, 0.97, -0.18) Rotation applied: x=58.1°, y=43.3°, z=161.8°. diff --git a/1000K/text/rot_155.txt b/1000K/text/rot_155.txt index 34587412b2b406570050394d7b27ede5e7c3b742..036190c0c3bcaa6f3598e9dc4d5089150a33a573 100644 --- a/1000K/text/rot_155.txt +++ b/1000K/text/rot_155.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-75.58, 1.40, -50.15) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.86, -5.04, -26.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 1.00, -0.06) - Axis 2: (-0.22, -0.06, -0.97) - Axis 3: (0.97, 0.00, -0.22) + Axis 1: (-0.80, 0.07, 0.59) + Axis 2: (0.56, -0.25, 0.79) + Axis 3: (-0.20, -0.96, -0.17) Rotation applied: x=-141.1°, y=-24.8°, z=-173.3°. diff --git a/1000K/text/rot_156.txt b/1000K/text/rot_156.txt index a11a39e93b8c740757662d30f5146c6c1d9d7a7f..a65559aa8d161a183959b2abfcff35729fad723f 100644 --- a/1000K/text/rot_156.txt +++ b/1000K/text/rot_156.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-34.15, 10.58, 83.38) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.27, 11.09, 43.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.96, 0.08) - Axis 2: (0.36, -0.03, 0.93) - Axis 3: (0.89, -0.28, -0.35) + Axis 1: (-0.97, 0.23, -0.05) + Axis 2: (-0.10, -0.22, 0.97) + Axis 3: (0.21, 0.95, 0.23) Rotation applied: x=43.6°, y=-8.2°, z=156.6°. diff --git a/1000K/text/rot_157.txt b/1000K/text/rot_157.txt index 935f10d66bdf6efd3cc876847b245f23b38f7cfb..c01bb00910d2f66716a2f62fe21fdb3aea3265ce 100644 --- a/1000K/text/rot_157.txt +++ b/1000K/text/rot_157.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-34.38, 81.18, 21.40) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-21.28, 40.33, 15.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.47, 0.74) - Axis 2: (-0.83, 0.51, -0.22) - Axis 3: (0.28, 0.72, 0.64) + Axis 1: (-0.61, -0.47, -0.64) + Axis 2: (0.48, -0.86, 0.18) + Axis 3: (-0.63, -0.19, 0.75) Rotation applied: x=-59.1°, y=-48.5°, z=55.0°. diff --git a/1000K/text/rot_158.txt b/1000K/text/rot_158.txt index 26dd6fe91e2a17d4a548f6ff8dd965b99248ac1f..caab62f25421a93cb8609943bc89ab24073b0ba6 100644 --- a/1000K/text/rot_158.txt +++ b/1000K/text/rot_158.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-51.59, -74.61, -0.90) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-31.66, -36.24, 1.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, -0.59, -0.30) - Axis 2: (-0.28, -0.69, 0.67) - Axis 3: (-0.60, -0.42, -0.68) + Axis 1: (0.40, 0.13, 0.91) + Axis 2: (0.23, 0.94, -0.24) + Axis 3: (0.89, -0.31, -0.35) Rotation applied: x=1.0°, y=49.9°, z=-162.2°. diff --git a/1000K/text/rot_159.txt b/1000K/text/rot_159.txt index 046e59fdc08c64d89c35a698f1ac78f328bc6269..d5bf08c497fa769d4078fbdb1aff8e7e6aa7e1e2 100644 --- a/1000K/text/rot_159.txt +++ b/1000K/text/rot_159.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (14.62, 58.85, -67.48) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (2.44, 33.26, -34.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.38, 0.22) - Axis 2: (0.22, -0.05, 0.97) - Axis 3: (0.39, 0.92, -0.04) + Axis 1: (0.48, 0.81, 0.35) + Axis 2: (0.23, 0.27, -0.94) + Axis 3: (0.85, -0.53, 0.05) Rotation applied: x=-129.9°, y=-10.6°, z=71.4°. diff --git a/1000K/text/rot_16.txt b/1000K/text/rot_16.txt index 367672d5e636a828c7b273f1f42ce7062a39f926..1bd81d5961bce7d059892056d5d767eafd64b099 100644 --- a/1000K/text/rot_16.txt +++ b/1000K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-42.29, -45.75, -65.94) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-26.31, -25.83, -30.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.69, 0.22, -0.68) - Axis 2: (-0.02, -0.95, -0.33) - Axis 3: (0.72, -0.24, 0.65) + Axis 1: (-0.62, 0.61, -0.49) + Axis 2: (-0.07, -0.67, -0.74) + Axis 3: (0.78, 0.43, -0.46) Rotation applied: x=-83.0°, y=29.2°, z=153.1°. diff --git a/1000K/text/rot_160.txt b/1000K/text/rot_160.txt index f92de43fb0a58910f663cfaf8cbbbf18cbcf5b47..a0701d31fe7c797e066d9757e1ca70f260df89b1 100644 --- a/1000K/text/rot_160.txt +++ b/1000K/text/rot_160.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-26.18, -61.16, -61.68) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-8.27, -33.10, -33.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.15, 0.17) - Axis 2: (0.18, 0.00, 0.98) - Axis 3: (0.15, 0.99, -0.03) + Axis 1: (-0.11, -0.90, 0.43) + Axis 2: (0.51, 0.32, 0.80) + Axis 3: (0.85, -0.30, -0.42) Rotation applied: x=-153.6°, y=-11.8°, z=-89.6°. diff --git a/1000K/text/rot_161.txt b/1000K/text/rot_161.txt index dabeb4e96d4aaa36943f9c9a50b2eb4a5571ab2d..75ffe37968e9706ac87de9e8541ebc640bfc1982 100644 --- a/1000K/text/rot_161.txt +++ b/1000K/text/rot_161.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (63.47, -35.88, -53.99) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (36.68, -20.14, -23.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.24, -0.84) - Axis 2: (-0.86, -0.31, 0.41) - Axis 3: (0.16, -0.92, -0.36) + Axis 1: (0.22, 0.96, 0.20) + Axis 2: (0.66, 0.01, -0.75) + Axis 3: (0.72, -0.29, 0.63) Rotation applied: x=-80.8°, y=9.5°, z=-87.5°. diff --git a/1000K/text/rot_162.txt b/1000K/text/rot_162.txt index 2345a51eb9b74ac7a2161f918cc34153d497fb8a..73f2cc44fb67ac3e609a8368cecc4d697bcccdf1 100644 --- a/1000K/text/rot_162.txt +++ b/1000K/text/rot_162.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (79.58, -32.43, 29.08) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (39.97, -17.01, 20.76) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.02, 0.91) - Axis 2: (-0.84, -0.38, -0.38) - Axis 3: (-0.36, 0.92, -0.14) + Axis 1: (-0.01, 1.00, 0.06) + Axis 2: (0.99, 0.00, 0.11) + Axis 3: (0.11, 0.06, -0.99) Rotation applied: x=-27.6°, y=-9.8°, z=-82.4°. diff --git a/1000K/text/rot_163.txt b/1000K/text/rot_163.txt index 6e80dc699277e2903141a4695b0c515dab2cec20..90411268d254c104c005672fa0d416bc8f515fe4 100644 --- a/1000K/text/rot_163.txt +++ b/1000K/text/rot_163.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (25.30, -59.86, 63.30) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.59, -27.25, 36.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, 0.79, 0.53) - Axis 2: (0.84, -0.50, 0.23) - Axis 3: (0.44, 0.37, -0.82) + Axis 1: (-0.75, -0.17, 0.63) + Axis 2: (-0.47, 0.82, -0.34) + Axis 3: (0.46, 0.55, 0.69) Rotation applied: x=-9.9°, y=-54.3°, z=-163.8°. diff --git a/1000K/text/rot_164.txt b/1000K/text/rot_164.txt index 40eb1dcf6c2c5528d97f191f7fa17a6bdff94326..503a763f1c372d18a1413aa2ef76ee754dcf22d4 100644 --- a/1000K/text/rot_164.txt +++ b/1000K/text/rot_164.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-53.13, -54.13, -49.77) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-32.58, -26.89, -23.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.36, 0.54) - Axis 2: (-0.37, -0.92, 0.09) - Axis 3: (0.53, -0.13, 0.84) + Axis 1: (-0.30, 0.48, -0.83) + Axis 2: (-0.28, -0.87, -0.40) + Axis 3: (0.91, -0.11, -0.40) Rotation applied: x=-59.5°, y=50.4°, z=145.9°. diff --git a/1000K/text/rot_165.txt b/1000K/text/rot_165.txt index b55e7a317b5bcb2be9be2b50dd0a8d1e946a5211..af18ed3b7d0378a08958b4a5dbdc433a1990e2af 100644 --- a/1000K/text/rot_165.txt +++ b/1000K/text/rot_165.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (50.51, -17.68, -73.26) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (29.30, -4.23, -37.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, 0.86, 0.19) - Axis 2: (-0.03, 0.23, -0.97) - Axis 3: (0.88, -0.45, -0.14) + Axis 1: (-0.80, 0.54, -0.26) + Axis 2: (-0.15, 0.23, 0.96) + Axis 3: (0.58, 0.81, -0.10) Rotation applied: x=-131.4°, y=-4.9°, z=-22.4°. diff --git a/1000K/text/rot_166.txt b/1000K/text/rot_166.txt index 5b578144508611454b641e11b09f04fdffa59882..3867e8e137c61afb18a869364ed3994270f7e34a 100644 --- a/1000K/text/rot_166.txt +++ b/1000K/text/rot_166.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (36.82, -79.66, -22.98) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (22.48, -39.35, -16.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.51, 0.66) - Axis 2: (0.17, 0.70, 0.69) - Axis 3: (0.82, -0.49, 0.29) + Axis 1: (-0.80, 0.19, -0.57) + Axis 2: (0.02, 0.96, 0.29) + Axis 3: (0.60, 0.22, -0.77) Rotation applied: x=169.1°, y=-20.3°, z=-17.1°. diff --git a/1000K/text/rot_167.txt b/1000K/text/rot_167.txt index fbf2d43d6a389821266876aaf9470dd9b83300f4..06995dcfad47a3756cf09dac20936639ac667537 100644 --- a/1000K/text/rot_167.txt +++ b/1000K/text/rot_167.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (19.31, -4.13, 88.54) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (4.82, -0.38, 47.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.26, 0.16) - Axis 2: (0.29, 0.65, 0.71) - Axis 3: (-0.08, -0.72, 0.69) + Axis 1: (-0.15, -0.93, 0.34) + Axis 2: (0.52, 0.22, 0.82) + Axis 3: (0.84, -0.30, -0.45) Rotation applied: x=31.7°, y=-33.3°, z=-107.5°. diff --git a/1000K/text/rot_168.txt b/1000K/text/rot_168.txt index 3b0b92218bc504111cd2cf65b015dd9b83ca2046..389be8e3089649b04efc16b46d4d3c52afbf829b 100644 --- a/1000K/text/rot_168.txt +++ b/1000K/text/rot_168.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-37.46, -66.80, 48.63) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.62, -39.08, 22.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.62, 0.50) - Axis 2: (0.76, 0.64, 0.12) - Axis 3: (0.25, -0.45, 0.86) + Axis 1: (-0.51, 0.13, -0.85) + Axis 2: (-0.76, -0.54, 0.37) + Axis 3: (0.41, -0.83, -0.37) Rotation applied: x=122.7°, y=-52.9°, z=-39.6°. diff --git a/1000K/text/rot_169.txt b/1000K/text/rot_169.txt index 7f076039a430887fba7cdadb8b3c0d4ba861233a..cd48f4afaa8013621607d4ddf340a9dd7971358b 100644 --- a/1000K/text/rot_169.txt +++ b/1000K/text/rot_169.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (66.97, -19.54, -58.00) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (33.75, -15.87, -30.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.94, 0.02) - Axis 2: (-0.94, 0.34, -0.07) - Axis 3: (-0.06, 0.04, 1.00) + Axis 1: (-0.31, 0.14, -0.94) + Axis 2: (0.95, -0.02, -0.31) + Axis 3: (0.07, 0.99, 0.13) Rotation applied: x=-97.4°, y=79.1°, z=-155.3°. diff --git a/1000K/text/rot_17.txt b/1000K/text/rot_17.txt index 6fbeb240329cf366e9f1a5ef92462ca1b8efbf88..0f42aba8ccd1d60b87997594f120eac82263d5a2 100644 --- a/1000K/text/rot_17.txt +++ b/1000K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-58.81, 67.85, 12.93) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-30.17, 37.50, 1.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.22, 0.96) - Axis 2: (0.06, 0.97, 0.23) - Axis 3: (0.99, -0.09, 0.12) + Axis 1: (-0.93, -0.32, -0.16) + Axis 2: (-0.36, 0.81, 0.46) + Axis 3: (0.01, -0.49, 0.87) Rotation applied: x=115.9°, y=16.3°, z=-175.1°. diff --git a/1000K/text/rot_170.txt b/1000K/text/rot_170.txt index c494acafbba9726c1ea5b08e164228194bd23e44..00ff49576743a069c65ed2a90a7049f96b99d122 100644 --- a/1000K/text/rot_170.txt +++ b/1000K/text/rot_170.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (68.60, 37.85, -45.73) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (38.47, 14.72, -24.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.93, 0.16) - Axis 2: (0.93, 0.29, 0.21) - Axis 3: (-0.15, -0.22, 0.96) + Axis 1: (0.25, -0.12, 0.96) + Axis 2: (0.77, 0.63, -0.12) + Axis 3: (0.59, -0.77, -0.25) Rotation applied: x=113.8°, y=87.6°, z=94.9°. diff --git a/1000K/text/rot_171.txt b/1000K/text/rot_171.txt index 838a41859e9a406eebdf2a8c345ec4ffc66a344b..b77b5f668de0d977f89692af5a40534d27daa3d8 100644 --- a/1000K/text/rot_171.txt +++ b/1000K/text/rot_171.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (1.44, 18.45, -88.81) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-1.17, 15.07, -45.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.93, 0.25) - Axis 2: (-0.66, 0.00, -0.75) - Axis 3: (0.69, 0.38, -0.61) + Axis 1: (-0.91, -0.30, 0.27) + Axis 2: (0.24, 0.15, 0.96) + Axis 3: (-0.33, 0.94, -0.06) Rotation applied: x=-122.5°, y=24.7°, z=31.6°. diff --git a/1000K/text/rot_172.txt b/1000K/text/rot_172.txt index bc6ee1323f005f172341072440f5460e8203c6e2..a9c0cc16e038608028d48cbe78773fc9431c31df 100644 --- a/1000K/text/rot_172.txt +++ b/1000K/text/rot_172.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (30.24, 85.51, -2.12) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.13, 45.19, -6.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.02, 0.98) - Axis 2: (0.87, 0.45, -0.19) - Axis 3: (-0.45, 0.89, 0.08) + Axis 1: (-0.75, 0.63, 0.19) + Axis 2: (0.66, 0.73, 0.16) + Axis 3: (0.04, -0.25, 0.97) Rotation applied: x=138.1°, y=-0.2°, z=129.3°. diff --git a/1000K/text/rot_173.txt b/1000K/text/rot_173.txt index 7bfb773aecc4ddb70cd3318b96a0b201efa1ccab..b5513093f1f9e8ce6ccbf6e76986ccfc215283f3 100644 --- a/1000K/text/rot_173.txt +++ b/1000K/text/rot_173.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (4.52, -6.20, -90.40) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-3.20, -1.80, -48.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.31, -0.01) - Axis 2: (0.22, 0.69, 0.69) - Axis 3: (0.22, 0.65, -0.73) + Axis 1: (0.33, 0.86, -0.39) + Axis 2: (0.18, -0.46, -0.87) + Axis 3: (0.93, -0.21, 0.31) Rotation applied: x=-137.7°, y=34.7°, z=79.9°. diff --git a/1000K/text/rot_174.txt b/1000K/text/rot_174.txt index 5539f95e253dee00c52f8eee5960d0528467511c..343bbbabcb11cf87630edbc4c3217a76d5f61234 100644 --- a/1000K/text/rot_174.txt +++ b/1000K/text/rot_174.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (36.98, -78.34, 26.94) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.70, -41.55, 18.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.02, 0.70) - Axis 2: (0.68, -0.28, 0.68) - Axis 3: (-0.18, -0.96, -0.22) + Axis 1: (-0.41, -0.76, -0.50) + Axis 2: (-0.75, 0.60, -0.30) + Axis 3: (-0.52, -0.25, 0.81) Rotation applied: x=-11.9°, y=15.3°, z=-114.4°. diff --git a/1000K/text/rot_175.txt b/1000K/text/rot_175.txt index 99e8bb9ef6ad95d1cbdd9c5dff76adb34ff02fb7..976297e1044f9380acaaaf459efac6e9d84fddd8 100644 --- a/1000K/text/rot_175.txt +++ b/1000K/text/rot_175.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-30.24, 9.80, 84.97) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.88, 10.78, 43.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.95, -0.24) - Axis 2: (-0.38, -0.30, -0.87) - Axis 3: (0.90, 0.07, -0.42) + Axis 1: (-0.97, -0.23, 0.05) + Axis 2: (0.06, -0.06, 1.00) + Axis 3: (-0.23, 0.97, 0.07) Rotation applied: x=54.2°, y=-12.0°, z=-178.7°. diff --git a/1000K/text/rot_176.txt b/1000K/text/rot_176.txt index 644fbe26257d83498b6119354f78a0d1e6c6793b..17c4531ee66288f56306e27c049ad00d94a6fceb 100644 --- a/1000K/text/rot_176.txt +++ b/1000K/text/rot_176.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-69.93, 5.71, -57.50) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-33.54, 5.94, -34.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.46, 0.63) - Axis 2: (-0.70, 0.68, -0.22) - Axis 3: (0.33, 0.58, 0.75) + Axis 1: (0.04, 0.82, 0.57) + Axis 2: (0.93, -0.24, 0.27) + Axis 3: (0.36, 0.52, -0.77) Rotation applied: x=162.0°, y=49.3°, z=-99.0°. diff --git a/1000K/text/rot_177.txt b/1000K/text/rot_177.txt index 7304c80ec907702a96672cfb7be7c4421b0d802f..b37368dfa546d3ba1e4b6b783f5ee9c6de029aa9 100644 --- a/1000K/text/rot_177.txt +++ b/1000K/text/rot_177.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (30.59, 80.27, -29.16) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (13.60, 41.39, -20.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.19, -0.85) - Axis 2: (-0.78, -0.32, 0.53) - Axis 3: (0.37, -0.93, -0.02) + Axis 1: (-0.63, 0.73, 0.26) + Axis 2: (0.70, 0.69, -0.20) + Axis 3: (0.32, -0.06, 0.94) Rotation applied: x=159.4°, y=-1.3°, z=125.4°. diff --git a/1000K/text/rot_178.txt b/1000K/text/rot_178.txt index 469539aa6286ea806f541a6522476a0632dd2205..6f049a609848efa91cf785432ccd4e32c0015f03 100644 --- a/1000K/text/rot_178.txt +++ b/1000K/text/rot_178.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-72.87, -50.80, -18.43) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-40.76, -25.19, -4.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.35, 0.86) - Axis 2: (0.32, 0.92, -0.23) - Axis 3: (0.87, -0.18, 0.46) + Axis 1: (-0.65, 0.52, -0.55) + Axis 2: (0.48, 0.85, 0.23) + Axis 3: (0.59, -0.11, -0.80) Rotation applied: x=-43.5°, y=23.2°, z=154.0°. diff --git a/1000K/text/rot_179.txt b/1000K/text/rot_179.txt index de927a23e34892c3327d6f31162812114b3d01d0..92a4348056b1d9d4500cf06a7d4a76579f6d34dc 100644 --- a/1000K/text/rot_179.txt +++ b/1000K/text/rot_179.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (27.97, -51.74, -69.07) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (9.50, -29.70, -36.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.35, -0.04) - Axis 2: (-0.35, 0.93, 0.11) - Axis 3: (0.00, -0.12, 0.99) + Axis 1: (0.10, -0.50, 0.86) + Axis 2: (-0.60, 0.66, 0.45) + Axis 3: (0.80, 0.56, 0.23) Rotation applied: x=-128.5°, y=71.5°, z=125.0°. diff --git a/1000K/text/rot_18.txt b/1000K/text/rot_18.txt index 475a7f306a3588b08a7b8a8068e985fa15a85f5b..1bf52e274f56c1330628b19081c0cec22b438ea5 100644 --- a/1000K/text/rot_18.txt +++ b/1000K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (50.18, -7.17, -75.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (26.36, -9.54, -39.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.99, -0.11) - Axis 2: (0.97, -0.11, -0.21) - Axis 3: (-0.22, -0.08, -0.97) + Axis 1: (-0.59, 0.01, -0.81) + Axis 2: (-0.80, -0.18, 0.58) + Axis 3: (0.14, -0.98, -0.11) Rotation applied: x=-114.1°, y=62.8°, z=-157.4°. diff --git a/1000K/text/rot_180.txt b/1000K/text/rot_180.txt index bea4457d812194f7ba7f563d0e34cb26bb6acfd7..ea10116d84d9bac4a67b4c80c65664e9901a5320 100644 --- a/1000K/text/rot_180.txt +++ b/1000K/text/rot_180.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (28.15, -82.40, -25.44) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (10.33, -45.80, -10.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.35, 0.44) - Axis 2: (-0.53, 0.74, -0.41) - Axis 3: (0.18, 0.58, 0.80) + Axis 1: (0.35, 0.21, 0.91) + Axis 2: (-0.66, 0.75, 0.07) + Axis 3: (0.67, 0.62, -0.40) Rotation applied: x=-27.9°, y=53.6°, z=-130.2°. diff --git a/1000K/text/rot_181.txt b/1000K/text/rot_181.txt index 883999afa5ea4e61459f915ce2c413b75612a08e..4317f2d3ba4f6237ed7f6dc28d47b08331e61dac 100644 --- a/1000K/text/rot_181.txt +++ b/1000K/text/rot_181.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (85.15, -12.52, 28.69) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (45.84, -10.14, 10.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.56, 0.82) - Axis 2: (-0.48, 0.68, -0.54) - Axis 3: (0.87, 0.47, -0.18) + Axis 1: (-0.59, -0.73, 0.35) + Axis 2: (-0.71, 0.25, -0.66) + Axis 3: (-0.39, 0.64, 0.66) Rotation applied: x=95.6°, y=22.6°, z=34.7°. diff --git a/1000K/text/rot_182.txt b/1000K/text/rot_182.txt index 43fec78684047beda94b2c4ccbb27582b72ab5ad..9af30afe032d448d65d531a8b2fb6d86caa0c30f 100644 --- a/1000K/text/rot_182.txt +++ b/1000K/text/rot_182.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (86.61, 11.40, -24.46) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (45.11, 1.72, -16.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.71, 0.68) - Axis 2: (0.88, -0.42, 0.23) - Axis 3: (0.45, 0.56, -0.69) + Axis 1: (-0.07, -0.71, 0.70) + Axis 2: (0.99, 0.06, 0.16) + Axis 3: (-0.15, 0.70, 0.70) Rotation applied: x=119.9°, y=53.2°, z=65.9°. diff --git a/1000K/text/rot_183.txt b/1000K/text/rot_183.txt index dd7c76707209beed9e9daad87b993c6f0ba272bc..00042689fbeff1c3f94a549b35f70ec7cbaf24bd 100644 --- a/1000K/text/rot_183.txt +++ b/1000K/text/rot_183.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-66.86, 28.61, -54.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-32.11, 13.58, -33.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.33, 0.76) - Axis 2: (-0.21, 0.83, -0.51) - Axis 3: (0.80, 0.44, 0.40) + Axis 1: (-0.67, -0.73, -0.13) + Axis 2: (-0.65, 0.67, -0.36) + Axis 3: (-0.35, 0.16, 0.92) Rotation applied: x=167.0°, y=22.1°, z=-136.4°. diff --git a/1000K/text/rot_184.txt b/1000K/text/rot_184.txt index 72b216b8f656421dd5498ff5adaf738f3d7697b6..21b56fc9b4bcba53af22ba7c07d6ecfef189a736 100644 --- a/1000K/text/rot_184.txt +++ b/1000K/text/rot_184.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (3.44, 57.73, 69.90) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (6.92, 32.38, 34.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.34, 0.40) - Axis 2: (0.42, 0.01, 0.91) - Axis 3: (-0.31, 0.94, 0.13) + Axis 1: (-0.49, 0.84, -0.23) + Axis 2: (0.01, -0.25, -0.97) + Axis 3: (0.87, 0.48, -0.11) Rotation applied: x=61.3°, y=5.8°, z=106.7°. diff --git a/1000K/text/rot_185.txt b/1000K/text/rot_185.txt index c108438ff1503c666928dff1cb2cd684fe9298be..7c20a9245bba6cfa7ab4c136fb7607a25fe92af8 100644 --- a/1000K/text/rot_185.txt +++ b/1000K/text/rot_185.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-27.39, -53.65, -67.84) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-13.21, -32.93, -32.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.77, 0.62) - Axis 2: (-0.44, 0.50, 0.75) - Axis 3: (0.88, 0.40, 0.25) + Axis 1: (-0.99, -0.14, 0.05) + Axis 2: (-0.00, 0.35, 0.94) + Axis 3: (-0.14, 0.93, -0.35) Rotation applied: x=-103.3°, y=1.0°, z=-157.5°. diff --git a/1000K/text/rot_186.txt b/1000K/text/rot_186.txt index 99d5c89cc1af59f37f0d1f5b38c6875a5f1183db..48192b166c0fef6fd468c7b9c45f148af5dd0133 100644 --- a/1000K/text/rot_186.txt +++ b/1000K/text/rot_186.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (49.40, 29.97, 69.94) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (23.65, 21.03, 36.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.87, -0.11) - Axis 2: (0.86, 0.49, 0.12) - Axis 3: (-0.16, 0.04, 0.99) + Axis 1: (-0.47, -0.20, 0.86) + Axis 2: (-0.85, -0.18, -0.50) + Axis 3: (-0.25, 0.96, 0.09) Rotation applied: x=73.4°, y=-67.5°, z=173.7°. diff --git a/1000K/text/rot_187.txt b/1000K/text/rot_187.txt index 7075183403776c90c726114aa28ae0e8fb5ba2c0..2ea169294e9bcd961d4f9a78d7734b9eb7540db8 100644 --- a/1000K/text/rot_187.txt +++ b/1000K/text/rot_187.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (14.06, -57.80, -68.49) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.33, -33.27, -32.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.48, -0.61) - Axis 2: (0.66, -0.09, -0.74) - Axis 3: (0.41, 0.87, 0.26) + Axis 1: (-0.67, -0.74, 0.04) + Axis 2: (-0.23, 0.25, 0.94) + Axis 3: (-0.71, 0.62, -0.34) Rotation applied: x=-103.4°, y=1.8°, z=-117.3°. diff --git a/1000K/text/rot_188.txt b/1000K/text/rot_188.txt index 01e1b64300d42ee2db892bb52543cc3aa2cc23f7..5d2115554e7296974e9db04f7e14f7475097f68c 100644 --- a/1000K/text/rot_188.txt +++ b/1000K/text/rot_188.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-2.81, 14.38, 89.53) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (4.17, 8.79, 47.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.25, 0.07) - Axis 2: (0.20, -0.53, 0.82) - Axis 3: (-0.17, 0.81, 0.56) + Axis 1: (0.27, -0.94, -0.19) + Axis 2: (-0.19, -0.24, 0.95) + Axis 3: (0.94, 0.23, 0.24) Rotation applied: x=45.4°, y=-22.0°, z=95.5°. diff --git a/1000K/text/rot_189.txt b/1000K/text/rot_189.txt index 8286bab44244b842d517646f5888ac410377ea62..808624ea6778f500454221ce874130df251854fb 100644 --- a/1000K/text/rot_189.txt +++ b/1000K/text/rot_189.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-68.45, 31.37, 50.61) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-37.98, 11.12, 27.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.96, 0.14) - Axis 2: (-0.96, 0.23, -0.15) - Axis 3: (-0.11, 0.17, 0.98) + Axis 1: (0.30, 0.11, 0.95) + Axis 2: (0.80, -0.56, -0.19) + Axis 3: (-0.52, -0.82, 0.25) Rotation applied: x=12.9°, y=-86.8°, z=10.1°. diff --git a/1000K/text/rot_19.txt b/1000K/text/rot_19.txt index 083433e9bcdf6033913df7a0538e1571a5a1ba84..1648cba2857d7bbdf388ceec3f54c11e7b403c23 100644 --- a/1000K/text/rot_19.txt +++ b/1000K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (88.65, 16.36, -10.18) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (46.33, 7.19, -10.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, 0.21, 0.97) - Axis 2: (0.84, -0.54, -0.00) - Axis 3: (0.53, 0.81, -0.25) + Axis 1: (-0.15, -0.97, 0.18) + Axis 2: (0.97, -0.11, 0.21) + Axis 3: (-0.18, 0.21, 0.96) Rotation applied: x=131.3°, y=20.7°, z=69.5°. diff --git a/1000K/text/rot_190.txt b/1000K/text/rot_190.txt index a383f4fb6187032ce057200fb38bc135e5628629..a2697563b2714b41848cd9cae2311a7e4f19964e 100644 --- a/1000K/text/rot_190.txt +++ b/1000K/text/rot_190.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (85.54, -17.96, 24.30) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (46.88, -4.83, 9.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.84, -0.48) - Axis 2: (0.78, -0.47, -0.41) - Axis 3: (-0.57, -0.28, -0.77) + Axis 1: (0.19, 0.40, 0.89) + Axis 2: (-0.82, 0.57, -0.08) + Axis 3: (0.54, 0.72, -0.44) Rotation applied: x=151.1°, y=-51.2°, z=47.3°. diff --git a/1000K/text/rot_191.txt b/1000K/text/rot_191.txt index 99509234c48992ac0c9dcafec84d57e8482d5d04..ccb0c10f255a7a955a77b51f054ef5b63c90ea57 100644 --- a/1000K/text/rot_191.txt +++ b/1000K/text/rot_191.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-50.77, -53.62, -52.70) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-23.11, -32.64, -26.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.73, -0.24) - Axis 2: (0.02, -0.30, -0.95) - Axis 3: (0.77, 0.61, -0.18) + Axis 1: (-0.74, -0.40, 0.53) + Axis 2: (0.47, 0.26, 0.84) + Axis 3: (0.48, -0.88, 0.00) Rotation applied: x=-129.4°, y=-23.1°, z=-137.9°. diff --git a/1000K/text/rot_192.txt b/1000K/text/rot_192.txt index 28d8d6c83cb1d901fc43ce9391bfa354a2b77729..a8e9fb0a4acf3ef21673f58fcb6a3f314fb3efe1 100644 --- a/1000K/text/rot_192.txt +++ b/1000K/text/rot_192.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (46.50, -17.29, 75.96) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (29.04, -6.24, 37.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.55, 0.40) - Axis 2: (-0.67, 0.68, -0.30) - Axis 3: (0.11, 0.48, 0.87) + Axis 1: (-0.20, 0.69, 0.69) + Axis 2: (-0.40, 0.59, -0.70) + Axis 3: (0.89, 0.42, -0.16) Rotation applied: x=84.4°, y=-47.6°, z=85.4°. diff --git a/1000K/text/rot_193.txt b/1000K/text/rot_193.txt index 87b0aa8f84252bab125dbafe762ca1854e0c0b39..2ee0737703ba4c684bd394d8dc7bdd202a416355 100644 --- a/1000K/text/rot_193.txt +++ b/1000K/text/rot_193.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (10.19, -77.73, -45.66) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (3.74, -38.30, -28.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, -0.52, 0.82) - Axis 2: (0.60, 0.74, 0.30) - Axis 3: (0.77, -0.42, -0.49) + Axis 1: (-0.95, 0.11, 0.29) + Axis 2: (-0.17, -0.97, -0.19) + Axis 3: (0.26, -0.23, 0.94) Rotation applied: x=155.4°, y=30.7°, z=-13.1°. diff --git a/1000K/text/rot_194.txt b/1000K/text/rot_194.txt index ae43ecdcdc534dd4e451df40d872f49786ef3f99..c83baf4ec99629e28d83938fda61631e2840052a 100644 --- a/1000K/text/rot_194.txt +++ b/1000K/text/rot_194.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (43.62, 24.28, -75.75) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (19.69, 9.16, -42.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.60, -0.48) - Axis 2: (-0.76, 0.36, 0.54) - Axis 3: (0.15, -0.71, 0.69) + Axis 1: (-0.42, 0.82, -0.39) + Axis 2: (0.80, 0.14, -0.58) + Axis 3: (0.42, 0.55, 0.72) Rotation applied: x=-173.6°, y=37.9°, z=118.5°. diff --git a/1000K/text/rot_195.txt b/1000K/text/rot_195.txt index b96021ca9af0c9e15f6f68899419ce463eaca0ea..ddac43e5790f73c1c9c21f1e00d0a5b50773fbe8 100644 --- a/1000K/text/rot_195.txt +++ b/1000K/text/rot_195.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-1.66, 80.19, 42.39) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.66, 42.08, 22.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.11, 0.04) - Axis 2: (-0.12, 0.96, -0.27) - Axis 3: (0.00, 0.27, 0.96) + Axis 1: (0.09, -0.13, 0.99) + Axis 2: (0.21, 0.97, 0.11) + Axis 3: (0.97, -0.20, -0.12) Rotation applied: x=168.3°, y=-83.9°, z=146.4°. diff --git a/1000K/text/rot_196.txt b/1000K/text/rot_196.txt index 4ebe7134ec55fa57bfca34ae244e0e4f7744f7f9..2bca56d0bad798a8a3fe6ce3446f86210da1d5d9 100644 --- a/1000K/text/rot_196.txt +++ b/1000K/text/rot_196.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (70.26, -45.75, -34.65) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (40.57, -19.80, -16.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, 0.75, 0.33) - Axis 2: (0.50, -0.00, -0.86) - Axis 3: (0.65, -0.66, 0.38) + Axis 1: (0.36, -0.64, 0.68) + Axis 2: (-0.50, 0.48, 0.72) + Axis 3: (0.78, 0.60, 0.15) Rotation applied: x=-122.8°, y=-35.6°, z=-43.0°. diff --git a/1000K/text/rot_197.txt b/1000K/text/rot_197.txt index 81a5cbef3a1e29b27a4f4476fd2c68b6df0fd7b8..8200b09d85b7a188077c6876f339f706e00718d5 100644 --- a/1000K/text/rot_197.txt +++ b/1000K/text/rot_197.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-1.86, -48.24, 76.81) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-1.27, -20.52, 43.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.87, 0.47) - Axis 2: (-0.67, 0.29, -0.68) - Axis 3: (0.74, 0.39, -0.55) + Axis 1: (-0.94, -0.27, 0.21) + Axis 2: (-0.34, 0.67, -0.66) + Axis 3: (-0.04, 0.69, 0.72) Rotation applied: x=9.7°, y=-27.2°, z=-166.0°. diff --git a/1000K/text/rot_198.txt b/1000K/text/rot_198.txt index 8fa72bf2c6bc0d4d5b00774cec34a4046cfdaeda..30552ad348cfbef968ecf108e3c93cf8fdc75433 100644 --- a/1000K/text/rot_198.txt +++ b/1000K/text/rot_198.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (29.36, 55.42, -65.55) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (20.77, 29.11, -32.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.10, -0.41) - Axis 2: (0.15, 0.98, -0.10) - Axis 3: (0.39, -0.15, -0.91) + Axis 1: (-0.26, 0.53, 0.81) + Axis 2: (-0.01, 0.83, -0.55) + Axis 3: (0.97, 0.15, 0.22) Rotation applied: x=-80.8°, y=54.4°, z=-37.8°. diff --git a/1000K/text/rot_199.txt b/1000K/text/rot_199.txt index a7943416b360784099cb3bba5e324341ed06d6c9..0d9f8ce6ed4994a66af885b4823a6633aacb657e 100644 --- a/1000K/text/rot_199.txt +++ b/1000K/text/rot_199.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (85.95, -12.81, 26.07) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (46.80, -1.80, 11.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.89, -0.42) - Axis 2: (0.83, -0.37, -0.41) - Axis 3: (-0.52, -0.27, -0.81) + Axis 1: (0.13, 0.36, 0.92) + Axis 2: (0.86, -0.51, 0.07) + Axis 3: (0.49, 0.79, -0.37) Rotation applied: x=152.9°, y=-55.3°, z=50.4°. diff --git a/1000K/text/rot_2.txt b/1000K/text/rot_2.txt index 2ff3883db853e7a5ca66ad8da84003bad228c03d..c77bcd4026d76f58c8904546b3439e2074cdc9a5 100644 --- a/1000K/text/rot_2.txt +++ b/1000K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (32.57, -84.60, 3.48) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.55, -44.96, 7.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.03, 0.94) - Axis 2: (0.85, -0.43, 0.30) - Axis 3: (0.40, 0.90, 0.18) + Axis 1: (-0.69, -0.65, -0.32) + Axis 2: (-0.70, 0.70, 0.09) + Axis 3: (-0.17, -0.29, 0.94) Rotation applied: x=-36.7°, y=7.0°, z=-127.1°. diff --git a/1000K/text/rot_20.txt b/1000K/text/rot_20.txt index 71ad3242b534a3d0643807106f0fa7bcdb2fce8f..f2f2e57f59bc3f759ead940e7fd71f4ac4a28c17 100644 --- a/1000K/text/rot_20.txt +++ b/1000K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-64.32, 38.90, 50.79) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-37.97, 18.06, 23.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.49, -0.57) - Axis 2: (0.56, -0.82, 0.06) - Axis 3: (-0.50, -0.28, 0.82) + Axis 1: (-0.20, -0.57, 0.80) + Axis 2: (-0.47, 0.77, 0.43) + Axis 3: (0.86, 0.29, 0.42) Rotation applied: x=118.6°, y=-47.8°, z=-131.9°. diff --git a/1000K/text/rot_200.txt b/1000K/text/rot_200.txt index a44b42e2cc0e98578826e4680e4afe9bf2fb0c30..2f572f112d9144f839a537eb084fdf261c16ba8b 100644 --- a/1000K/text/rot_200.txt +++ b/1000K/text/rot_200.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-2.12, -79.16, -44.27) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (4.64, -42.12, -22.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.04, -0.16) - Axis 2: (-0.14, 0.30, 0.94) - Axis 3: (0.09, 0.95, -0.29) + Axis 1: (-0.18, -0.75, 0.64) + Axis 2: (0.22, 0.60, 0.77) + Axis 3: (0.96, -0.28, -0.06) Rotation applied: x=-135.2°, y=-29.6°, z=-89.9°. diff --git a/1000K/text/rot_201.txt b/1000K/text/rot_201.txt index ab12efc941e3699a4745efc513eb4c0928289f6f..19dcb81060ce614748074bf9ffe58da6c009e413 100644 --- a/1000K/text/rot_201.txt +++ b/1000K/text/rot_201.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (39.07, 22.30, 78.78) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (17.23, 16.45, 41.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.77, 0.03) - Axis 2: (0.74, 0.61, 0.29) - Axis 3: (-0.21, -0.21, 0.96) + Axis 1: (-0.46, -0.47, 0.76) + Axis 2: (-0.77, -0.22, -0.60) + Axis 3: (-0.44, 0.86, 0.26) Rotation applied: x=46.8°, y=-60.9°, z=-150.9°. diff --git a/1000K/text/rot_202.txt b/1000K/text/rot_202.txt index ecc4eed0bd61e6b1272e613777a14b454ba38593..60d991e9d36929eb169e2207ab996e033c2f8071 100644 --- a/1000K/text/rot_202.txt +++ b/1000K/text/rot_202.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-13.68, -5.86, -89.49) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-7.09, -8.86, -46.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, -0.99, 0.13) - Axis 2: (-0.57, 0.12, 0.81) - Axis 3: (0.82, 0.06, 0.57) + Axis 1: (-0.98, 0.04, -0.20) + Axis 2: (0.20, 0.18, -0.96) + Axis 3: (0.00, 0.98, 0.19) Rotation applied: x=-130.9°, y=22.1°, z=-170.9°. diff --git a/1000K/text/rot_203.txt b/1000K/text/rot_203.txt index 86f83510c2eb912a1af7a21f161cd776ddaf642e..e408093a09b4f80c20ea4a2f34c3985a456f0856 100644 --- a/1000K/text/rot_203.txt +++ b/1000K/text/rot_203.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (18.66, -29.12, -83.87) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (12.26, -20.12, -41.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.83, -0.43) - Axis 2: (0.79, 0.02, -0.61) - Axis 3: (-0.50, -0.56, -0.66) + Axis 1: (-0.79, -0.49, -0.38) + Axis 2: (-0.40, -0.07, 0.92) + Axis 3: (-0.47, 0.87, -0.14) Rotation applied: x=-108.0°, y=28.0°, z=-132.9°. diff --git a/1000K/text/rot_204.txt b/1000K/text/rot_204.txt index 36f025cefcb428b865cb70c1463dfe1dba75f44a..ad00fc8d2462dfc1f27c7b3e663ec8a59b84e13b 100644 --- a/1000K/text/rot_204.txt +++ b/1000K/text/rot_204.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-34.30, 57.57, -61.15) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-19.73, 25.86, -35.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, 0.81, 0.50) - Axis 2: (0.31, 0.41, -0.86) - Axis 3: (0.90, -0.42, 0.12) + Axis 1: (-0.93, 0.25, 0.25) + Axis 2: (-0.03, -0.77, 0.64) + Axis 3: (0.36, 0.59, 0.72) Rotation applied: x=-171.9°, y=0.3°, z=166.6°. diff --git a/1000K/text/rot_205.txt b/1000K/text/rot_205.txt index 0777c96f8b7c10791e5283f4c8ab365e9bcc0c1d..14bc6fe24e4777da23bb0f91930e8fb6b367246b 100644 --- a/1000K/text/rot_205.txt +++ b/1000K/text/rot_205.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-12.33, -39.59, -80.69) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-1.74, -24.05, -41.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.56, -0.22) - Axis 2: (-0.35, -0.13, 0.93) - Axis 3: (0.49, 0.82, 0.30) + Axis 1: (-0.62, -0.78, 0.09) + Axis 2: (0.12, 0.02, 0.99) + Axis 3: (0.77, -0.63, -0.09) Rotation applied: x=-128.3°, y=4.5°, z=-117.1°. diff --git a/1000K/text/rot_206.txt b/1000K/text/rot_206.txt index d26c978066f422ed2d600ce9cbabf5b5188dc3af..8cc7aaeef68496221bcc04242d101ea6aaf4f4f0 100644 --- a/1000K/text/rot_206.txt +++ b/1000K/text/rot_206.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-52.39, 73.21, -11.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-31.22, 36.60, -1.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.36, 0.74) - Axis 2: (-0.83, 0.22, -0.51) - Axis 3: (-0.02, 0.90, 0.43) + Axis 1: (-0.34, -0.75, -0.56) + Axis 2: (0.56, -0.64, 0.52) + Axis 3: (0.76, 0.14, -0.64) Rotation applied: x=-83.5°, y=-37.2°, z=84.2°. diff --git a/1000K/text/rot_207.txt b/1000K/text/rot_207.txt index 6be23adf10a4c73408f30cd28c7b8e303fd028c7..acd6dde0c409b3f44e29a6694f53349c24d89d81 100644 --- a/1000K/text/rot_207.txt +++ b/1000K/text/rot_207.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (37.47, -54.44, -62.15) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (19.86, -24.30, -36.52) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.81, 0.59) - Axis 2: (0.33, 0.55, 0.77) - Axis 3: (0.94, -0.23, -0.24) + Axis 1: (-0.99, 0.02, -0.12) + Axis 2: (-0.05, 0.81, 0.58) + Axis 3: (0.11, 0.58, -0.81) Rotation applied: x=-177.5°, y=8.4°, z=-0.9°. diff --git a/1000K/text/rot_208.txt b/1000K/text/rot_208.txt index bc22fb545fdbd193c2ab038ccb1ecb8c5ec3d7d1..a74c0158ba74493cfebd3a55e53f72f1967adeca 100644 --- a/1000K/text/rot_208.txt +++ b/1000K/text/rot_208.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (84.28, 12.49, -31.16) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (42.86, 11.74, -18.52) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.90, 0.29) - Axis 2: (-0.47, 0.12, 0.87) - Axis 3: (0.83, 0.41, 0.39) + Axis 1: (-0.58, -0.39, -0.72) + Axis 2: (-0.82, 0.24, 0.53) + Axis 3: (0.03, -0.89, 0.45) Rotation applied: x=-166.7°, y=-31.3°, z=38.2°. diff --git a/1000K/text/rot_209.txt b/1000K/text/rot_209.txt index a261ee71e5b91a286b51d8ffc170653b98b27150..03f66e0407490808981a034e88aad0cadc16db48 100644 --- a/1000K/text/rot_209.txt +++ b/1000K/text/rot_209.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-69.13, -57.77, 10.64) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-36.17, -31.78, -0.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.23, -0.96) - Axis 2: (-0.99, 0.03, -0.14) - Axis 3: (-0.06, -0.97, 0.23) + Axis 1: (-0.34, 0.89, -0.30) + Axis 2: (0.93, 0.26, -0.26) + Axis 3: (0.16, 0.37, 0.92) Rotation applied: x=133.2°, y=-7.7°, z=-80.8°. diff --git a/1000K/text/rot_21.txt b/1000K/text/rot_21.txt index ea62fb67028d624c73f5cf5a66439658d89e24a9..1ab5181de819077dfe50fe00768ab58978da13bf 100644 --- a/1000K/text/rot_21.txt +++ b/1000K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (65.28, 2.91, -62.93) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (30.84, 4.41, -36.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.64, -0.54, 0.55) - Axis 2: (-0.25, 0.53, 0.81) - Axis 3: (0.73, 0.65, -0.21) + Axis 1: (-0.60, -0.79, -0.16) + Axis 2: (-0.68, 0.39, 0.62) + Axis 3: (0.42, -0.48, 0.77) Rotation applied: x=-174.8°, y=5.9°, z=54.0°. diff --git a/1000K/text/rot_210.txt b/1000K/text/rot_210.txt index 088e6dda651a55be3167d5d8fa71fba1b7c96804..b8b47c949daf50f12a4e4218d72550a05d795556 100644 --- a/1000K/text/rot_210.txt +++ b/1000K/text/rot_210.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (3.05, 89.18, -16.35) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (5.21, 47.68, -4.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, 0.05, 0.75) - Axis 2: (-0.46, 0.81, 0.35) - Axis 3: (-0.59, -0.58, 0.56) + Axis 1: (-0.70, -0.20, 0.69) + Axis 2: (0.39, -0.91, 0.13) + Axis 3: (0.60, 0.36, 0.71) Rotation applied: x=-36.1°, y=32.0°, z=28.5°. diff --git a/1000K/text/rot_211.txt b/1000K/text/rot_211.txt index b6a862045008a132a9808bfbb030d6a776fb7a97..91905aa8cd1a77f3f1bfe400140dfa61b860265f 100644 --- a/1000K/text/rot_211.txt +++ b/1000K/text/rot_211.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (63.31, -15.10, 63.20) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (34.11, -13.32, 31.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.90, 0.43) - Axis 2: (-0.03, 0.43, -0.90) - Axis 3: (0.99, 0.13, 0.03) + Axis 1: (-0.89, -0.33, 0.32) + Axis 2: (0.35, -0.05, 0.93) + Axis 3: (-0.29, 0.94, 0.16) Rotation applied: x=62.7°, y=11.9°, z=6.1°. diff --git a/1000K/text/rot_212.txt b/1000K/text/rot_212.txt index 982e52e238b5c03d38a021accf285a453a0da42f..228c3bfb54af89618ea6155c5a4871ed1fe68ede 100644 --- a/1000K/text/rot_212.txt +++ b/1000K/text/rot_212.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (57.56, -44.47, -54.21) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (29.66, -19.36, -32.61) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.76, -0.64) - Axis 2: (-0.08, -0.65, -0.76) - Axis 3: (0.99, 0.04, -0.13) + Axis 1: (-0.94, -0.26, -0.21) + Axis 2: (-0.33, 0.79, 0.51) + Axis 3: (-0.03, -0.55, 0.83) Rotation applied: x=178.4°, y=2.9°, z=14.8°. diff --git a/1000K/text/rot_213.txt b/1000K/text/rot_213.txt index 5d7c734151772a6e280ad9ff3c36c0ebc9081d0d..d8684497d530f92fc82c4a04f8c2d38da11e303f 100644 --- a/1000K/text/rot_213.txt +++ b/1000K/text/rot_213.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-75.54, 28.97, -41.05) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.88, 19.91, -18.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.81, 0.58) - Axis 2: (0.98, 0.05, -0.18) - Axis 3: (-0.17, 0.59, -0.79) + Axis 1: (-0.23, -0.52, 0.82) + Axis 2: (-0.95, -0.08, -0.32) + Axis 3: (-0.23, 0.85, 0.47) Rotation applied: x=-50.6°, y=47.5°, z=86.9°. diff --git a/1000K/text/rot_214.txt b/1000K/text/rot_214.txt index 0d036305a4cdb5352d8b719493cb433addc00ea6..2e678a022875fdbc364fcb6ed570229cb11e9a10 100644 --- a/1000K/text/rot_214.txt +++ b/1000K/text/rot_214.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (87.46, -3.38, -23.86) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (47.57, 0.36, -7.41) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.32, 0.93) - Axis 2: (0.67, 0.64, -0.37) - Axis 3: (0.71, -0.70, 0.09) + Axis 1: (0.37, -0.91, 0.19) + Axis 2: (0.79, 0.20, -0.58) + Axis 3: (-0.49, -0.36, -0.79) Rotation applied: x=-72.8°, y=-15.5°, z=-52.9°. diff --git a/1000K/text/rot_215.txt b/1000K/text/rot_215.txt index 48f8d74a7a74263244293333599984bbadbacade..a10c6dd374fe056e2bd9dadf93504fbf6941ec05 100644 --- a/1000K/text/rot_215.txt +++ b/1000K/text/rot_215.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (69.54, 40.76, -41.63) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (33.34, 22.34, -26.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.17, -0.76) - Axis 2: (0.71, -0.27, -0.65) - Axis 3: (0.31, 0.95, -0.05) + Axis 1: (0.03, 0.97, 0.25) + Axis 2: (0.93, 0.06, -0.35) + Axis 3: (-0.36, 0.24, -0.90) Rotation applied: x=168.6°, y=0.4°, z=84.9°. diff --git a/1000K/text/rot_216.txt b/1000K/text/rot_216.txt index 15731b190d45b4c1e66dc55d6a983ba4a913a401..e38cb884261624981a1166ba093a87903ff2c581 100644 --- a/1000K/text/rot_216.txt +++ b/1000K/text/rot_216.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (89.84, -5.80, -11.22) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (46.84, -0.62, -11.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.47, 0.87) - Axis 2: (-0.63, 0.63, 0.45) - Axis 3: (0.76, 0.61, 0.21) + Axis 1: (-0.45, -0.80, -0.41) + Axis 2: (-0.88, 0.47, 0.04) + Axis 3: (-0.16, -0.38, 0.91) Rotation applied: x=151.8°, y=-11.0°, z=52.5°. diff --git a/1000K/text/rot_217.txt b/1000K/text/rot_217.txt index 4deb58c75070da58520f39ba0be9260ec09b2a53..9c27dd6a67fa8d138526fa0837df7b98b761ef4a 100644 --- a/1000K/text/rot_217.txt +++ b/1000K/text/rot_217.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (8.52, 38.44, 81.73) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (0.32, 16.81, 45.11) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.66, 0.31) - Axis 2: (-0.46, 0.73, 0.51) - Axis 3: (-0.56, 0.20, -0.80) + Axis 1: (-0.73, 0.45, -0.52) + Axis 2: (0.02, 0.76, 0.64) + Axis 3: (0.69, 0.46, -0.56) Rotation applied: x=19.0°, y=-45.7°, z=-37.2°. diff --git a/1000K/text/rot_218.txt b/1000K/text/rot_218.txt index 587c7455dd4c46d69071bc394e7eeb1438d08a73..5bf32d16e997fb4423263ae66544367c8530a27f 100644 --- a/1000K/text/rot_218.txt +++ b/1000K/text/rot_218.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-86.30, 2.73, 27.84) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-43.69, 1.80, 20.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, 0.11, 0.92) - Axis 2: (0.67, 0.66, -0.35) - Axis 3: (0.65, -0.74, -0.16) + Axis 1: (-0.34, 0.94, -0.03) + Axis 2: (0.94, 0.34, -0.08) + Axis 3: (0.06, 0.05, 1.00) Rotation applied: x=-29.5°, y=-11.5°, z=117.5°. diff --git a/1000K/text/rot_219.txt b/1000K/text/rot_219.txt index 59fefc766dd5c5e3e0b5d812a659d15918a97da1..bc55bd93f900c3a53447672d50faa067fc33fb5c 100644 --- a/1000K/text/rot_219.txt +++ b/1000K/text/rot_219.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-14.38, 71.97, 53.33) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-9.64, 40.86, 23.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, -0.44, 0.81) - Axis 2: (0.49, 0.84, 0.22) - Axis 3: (0.78, -0.31, -0.55) + Axis 1: (-0.89, -0.08, 0.45) + Axis 2: (0.26, 0.72, 0.65) + Axis 3: (-0.37, 0.69, -0.62) Rotation applied: x=107.2°, y=-23.2°, z=168.6°. diff --git a/1000K/text/rot_22.txt b/1000K/text/rot_22.txt index 3e2b7452075088cc912a3a449b9900e9fa3cdfe4..3d7fcb449ab944e70fbe63e1028cf65cabf0509b 100644 --- a/1000K/text/rot_22.txt +++ b/1000K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-25.69, 79.74, 34.81) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-9.67, 41.40, 22.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.14, -0.68) - Axis 2: (0.62, -0.31, -0.72) - Axis 3: (0.31, 0.94, -0.14) + Axis 1: (0.50, 0.74, -0.44) + Axis 2: (0.66, -0.66, -0.37) + Axis 3: (0.57, 0.11, 0.82) Rotation applied: x=-8.2°, y=11.4°, z=58.8°. diff --git a/1000K/text/rot_220.txt b/1000K/text/rot_220.txt index d1fb3a4f3ee4078006cafac40d34d465248544e2..e7005c735e12401d0eab683fe3306716f2939f5a 100644 --- a/1000K/text/rot_220.txt +++ b/1000K/text/rot_220.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (26.69, -58.45, -64.04) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (8.85, -33.30, -33.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.36, 0.03) - Axis 2: (-0.36, 0.93, 0.02) - Axis 3: (0.03, -0.01, 1.00) + Axis 1: (0.13, -0.40, 0.91) + Axis 2: (-0.59, 0.70, 0.40) + Axis 3: (0.80, 0.59, 0.14) Rotation applied: x=-109.7°, y=74.7°, z=143.8°. diff --git a/1000K/text/rot_221.txt b/1000K/text/rot_221.txt index 94c49420352cecf3dcfb00f19027a18f6bbc5b10..f90e0869e541bff28af92b1e93400199961eabf8 100644 --- a/1000K/text/rot_221.txt +++ b/1000K/text/rot_221.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (57.01, -65.78, -25.54) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (32.34, -31.13, -17.41) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, 0.67, -0.63) - Axis 2: (0.03, -0.69, -0.72) - Axis 3: (0.92, -0.27, 0.29) + Axis 1: (-0.81, -0.00, -0.58) + Axis 2: (-0.24, 0.91, 0.33) + Axis 3: (0.53, 0.41, -0.74) Rotation applied: x=172.0°, y=-20.7°, z=-2.6°. diff --git a/1000K/text/rot_222.txt b/1000K/text/rot_222.txt index 7939998f6bef3a6e59404f171f42ddd2ab7d24bc..41d8059b1eef0d75c5eb9f3d5114dfbf51c17a49 100644 --- a/1000K/text/rot_222.txt +++ b/1000K/text/rot_222.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (62.09, -46.82, -46.73) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (28.54, -28.05, -26.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.52, -0.38) - Axis 2: (0.51, -0.85, 0.13) - Axis 3: (-0.39, -0.10, 0.92) + Axis 1: (-0.19, -0.45, 0.87) + Axis 2: (0.83, -0.55, -0.11) + Axis 3: (0.53, 0.70, 0.48) Rotation applied: x=140.5°, y=74.0°, z=47.3°. diff --git a/1000K/text/rot_223.txt b/1000K/text/rot_223.txt index 4fec39300a2a252473007e711d61dc8a4e6f2a18..9240cbb73622e5b7f77e6331b81c23cacbaf8113 100644 --- a/1000K/text/rot_223.txt +++ b/1000K/text/rot_223.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (22.96, -32.64, -81.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (17.01, -14.15, -42.76) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.51, -0.11) - Axis 2: (0.07, -0.31, 0.95) - Axis 3: (-0.51, 0.80, 0.30) + Axis 1: (-0.46, 0.88, -0.10) + Axis 2: (-0.13, -0.18, -0.97) + Axis 3: (0.88, 0.43, -0.20) Rotation applied: x=-135.1°, y=5.2°, z=-52.0°. diff --git a/1000K/text/rot_224.txt b/1000K/text/rot_224.txt index c726882ba0a233b88c53aac0e20b84a69d2c46e2..4cbe94e355499cad5f2d468b7ca87770bcb61bdd 100644 --- a/1000K/text/rot_224.txt +++ b/1000K/text/rot_224.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (86.79, 9.66, 24.59) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (47.41, 3.14, 7.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.29, 0.93) - Axis 2: (-0.72, 0.59, -0.36) - Axis 3: (0.66, 0.75, -0.07) + Axis 1: (-0.30, -0.94, 0.17) + Axis 2: (-0.80, 0.15, -0.58) + Axis 3: (-0.52, 0.31, 0.80) Rotation applied: x=107.4°, y=14.6°, z=57.3°. diff --git a/1000K/text/rot_225.txt b/1000K/text/rot_225.txt index ba85c9f7847afec19cbd36c57146a370d5cc8bcf..040d7496fd38e96d6862b426ca4bdd7a001817a8 100644 --- a/1000K/text/rot_225.txt +++ b/1000K/text/rot_225.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (30.64, 82.03, 23.71) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (16.78, 41.41, 17.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.38, 0.91) - Axis 2: (-0.39, 0.83, 0.41) - Axis 3: (0.91, 0.41, 0.03) + Axis 1: (-0.98, -0.06, 0.17) + Axis 2: (-0.05, 1.00, 0.09) + Axis 3: (-0.18, 0.08, -0.98) Rotation applied: x=-27.9°, y=-3.4°, z=11.0°. diff --git a/1000K/text/rot_226.txt b/1000K/text/rot_226.txt index 4a48696bda56591f463d3dddc5ad01c49080fd63..0391500b096fd74e98033c9900a7612cb56b9332 100644 --- a/1000K/text/rot_226.txt +++ b/1000K/text/rot_226.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (28.20, -85.21, -13.22) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (18.04, -44.59, -2.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.09, -0.87) - Axis 2: (0.80, -0.44, -0.40) - Axis 3: (0.35, 0.89, -0.29) + Axis 1: (-0.66, -0.64, 0.39) + Axis 2: (-0.42, 0.74, 0.52) + Axis 3: (-0.62, 0.18, -0.76) Rotation applied: x=-74.1°, y=-27.6°, z=-119.8°. diff --git a/1000K/text/rot_227.txt b/1000K/text/rot_227.txt index f25b56e283fd870681b130eb0d8f2778fa7e2828..26fc5b322981b285d1e86dc60d20246d258c8ec4 100644 --- a/1000K/text/rot_227.txt +++ b/1000K/text/rot_227.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (34.01, -55.70, -63.02) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (20.70, -24.90, -35.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.80, 0.35) - Axis 2: (0.24, 0.26, 0.94) - Axis 3: (0.83, -0.55, -0.06) + Axis 1: (-0.84, 0.43, -0.34) + Axis 2: (0.05, 0.68, 0.73) + Axis 3: (0.55, 0.60, -0.59) Rotation applied: x=-163.0°, y=-5.2°, z=-22.9°. diff --git a/1000K/text/rot_228.txt b/1000K/text/rot_228.txt index 58ef26943fa1e3c194e6fa789217eef5c6bd21c8..4562745c2b8273610202a547330aba7991eb4e82 100644 --- a/1000K/text/rot_228.txt +++ b/1000K/text/rot_228.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-54.02, -71.35, 14.84) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-29.19, -38.23, 2.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.09, 0.99) - Axis 2: (0.99, 0.16, -0.06) - Axis 3: (-0.16, 0.98, -0.09) + Axis 1: (-0.55, 0.83, -0.10) + Axis 2: (0.79, 0.47, -0.39) + Axis 3: (0.28, 0.29, 0.91) Rotation applied: x=123.7°, y=2.6°, z=-69.4°. diff --git a/1000K/text/rot_229.txt b/1000K/text/rot_229.txt index 800dec2e02a8d00a9b574fe0a8665f872fd19bea..ad5d705ec03f428d14167fb25359b278767cc326 100644 --- a/1000K/text/rot_229.txt +++ b/1000K/text/rot_229.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (41.34, -76.36, -26.27) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (17.25, -41.53, -17.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.15, -0.60) - Axis 2: (-0.03, -0.96, 0.27) - Axis 3: (-0.62, 0.23, 0.75) + Axis 1: (-0.61, -0.19, 0.77) + Axis 2: (0.45, -0.88, 0.14) + Axis 3: (0.65, 0.43, 0.62) Rotation applied: x=115.9°, y=59.0°, z=-4.8°. diff --git a/1000K/text/rot_23.txt b/1000K/text/rot_23.txt index fc5fae2ed6385ddb745991193a0c0fe178d5c148..011a36bb25c08277512ebf575829374df0ee98bb 100644 --- a/1000K/text/rot_23.txt +++ b/1000K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-14.70, -73.84, -50.61) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-9.55, -41.76, -21.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.43, 0.83) - Axis 2: (-0.50, 0.84, 0.22) - Axis 3: (0.79, 0.34, 0.51) + Axis 1: (-0.91, 0.04, -0.41) + Axis 2: (-0.26, 0.73, 0.64) + Axis 3: (0.33, 0.68, -0.65) Rotation applied: x=-71.5°, y=20.7°, z=-166.8°. diff --git a/1000K/text/rot_230.txt b/1000K/text/rot_230.txt index 6a17119b032573e28adade99436549ecdb0632be..af23479ad6ebbf3d773ccc0c8a4d15d7a25d0b83 100644 --- a/1000K/text/rot_230.txt +++ b/1000K/text/rot_230.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (64.50, 43.17, -46.97) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (31.39, 21.25, -29.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.24, -0.82) - Axis 2: (-0.85, 0.26, 0.46) - Axis 3: (-0.10, -0.94, 0.34) + Axis 1: (-0.23, 0.97, -0.09) + Axis 2: (0.94, 0.20, -0.28) + Axis 3: (0.25, 0.15, 0.96) Rotation applied: x=161.8°, y=19.4°, z=98.4°. diff --git a/1000K/text/rot_231.txt b/1000K/text/rot_231.txt index 7246552a1f6a6f1b297366a44a5f80a60b9a5ea4..b4fe7379d29818104a006749f84bd8c318c53ed9 100644 --- a/1000K/text/rot_231.txt +++ b/1000K/text/rot_231.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-34.95, 3.76, -83.63) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-17.44, -3.68, -44.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.99, -0.04) - Axis 2: (-0.36, -0.09, 0.93) - Axis 3: (0.92, 0.12, 0.37) + Axis 1: (-0.99, -0.10, 0.04) + Axis 2: (0.07, -0.34, 0.94) + Axis 3: (-0.08, 0.94, 0.34) Rotation applied: x=-142.8°, y=10.1°, z=-165.3°. diff --git a/1000K/text/rot_232.txt b/1000K/text/rot_232.txt index 3c8b074f97805e8b4bcfce96a8bcff44ed0ad2aa..e996c662e582298bcffd803f3b6af907fae826f8 100644 --- a/1000K/text/rot_232.txt +++ b/1000K/text/rot_232.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-65.59, -12.25, -61.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-34.63, -12.11, -31.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, -0.96, 0.29) - Axis 2: (0.05, 0.29, 0.96) - Axis 3: (1.00, -0.02, -0.04) + Axis 1: (-0.89, 0.17, 0.41) + Axis 2: (0.41, -0.05, 0.91) + Axis 3: (-0.18, -0.98, 0.02) Rotation applied: x=-126.4°, y=-15.6°, z=-177.8°. diff --git a/1000K/text/rot_233.txt b/1000K/text/rot_233.txt index 94c04bc4f9e984e8e1c15de26a8fe25bb7567b80..ee6d1e2be0fd2c0722f428eaf2e8180bb7dceec2 100644 --- a/1000K/text/rot_233.txt +++ b/1000K/text/rot_233.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (65.62, -59.89, 18.35) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (31.32, -33.83, 13.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.38, 0.68) - Axis 2: (-0.75, 0.07, -0.66) - Axis 3: (-0.21, 0.92, 0.33) + Axis 1: (0.09, 0.80, 0.60) + Axis 2: (0.93, -0.28, 0.24) + Axis 3: (0.36, 0.53, -0.77) Rotation applied: x=-13.5°, y=22.0°, z=-91.5°. diff --git a/1000K/text/rot_234.txt b/1000K/text/rot_234.txt index 8f1bca99fc408e2ced9e675d8062145b741c1a36..9742e45f28b0ffa640fe59b009099500f78a6360 100644 --- a/1000K/text/rot_234.txt +++ b/1000K/text/rot_234.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (2.31, 72.01, -55.13) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (6.43, 39.36, -26.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.17, -0.36) - Axis 2: (0.21, -0.98, -0.08) - Axis 3: (-0.33, -0.14, 0.93) + Axis 1: (-0.35, 0.27, 0.90) + Axis 2: (-0.34, 0.86, -0.39) + Axis 3: (0.87, 0.44, 0.21) Rotation applied: x=-65.5°, y=61.6°, z=-4.3°. diff --git a/1000K/text/rot_235.txt b/1000K/text/rot_235.txt index 3dce4a3b4b8c2851e849315f66aabe9b321708d5..06b15230b2661a296b8d78b38e97f28e65e110e4 100644 --- a/1000K/text/rot_235.txt +++ b/1000K/text/rot_235.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (67.54, -60.31, 5.55) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (33.45, -33.71, 7.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.33, 0.83) - Axis 2: (-0.89, 0.05, -0.46) - Axis 3: (-0.11, 0.94, 0.31) + Axis 1: (-0.24, -0.83, -0.51) + Axis 2: (-0.96, 0.29, -0.02) + Axis 3: (-0.17, -0.48, 0.86) Rotation applied: x=-28.3°, y=17.3°, z=-97.5°. diff --git a/1000K/text/rot_236.txt b/1000K/text/rot_236.txt index 8448e018116ff97a4bbfb3a1997e1e88c1f7b536..e62866817b83009efc25f590d947bf7239af63f3 100644 --- a/1000K/text/rot_236.txt +++ b/1000K/text/rot_236.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-9.28, 0.64, -90.24) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-3.34, 5.91, -47.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.94, -0.04) - Axis 2: (0.71, -0.27, 0.65) - Axis 3: (0.62, -0.19, -0.76) + Axis 1: (-0.84, 0.32, 0.43) + Axis 2: (0.49, 0.13, 0.86) + Axis 3: (-0.22, -0.94, 0.26) Rotation applied: x=-134.2°, y=37.1°, z=-9.0°. diff --git a/1000K/text/rot_237.txt b/1000K/text/rot_237.txt index bce36f15955b9e16bb455388632ad12cb71fb38d..32a1b9fdb6793908b2f8ed753db481864cf6af01 100644 --- a/1000K/text/rot_237.txt +++ b/1000K/text/rot_237.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (72.09, 10.82, 54.00) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (41.40, 3.54, 24.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.33, 0.77) - Axis 2: (-0.53, 0.58, -0.62) - Axis 3: (0.65, 0.75, 0.14) + Axis 1: (-0.36, -0.93, 0.09) + Axis 2: (0.53, -0.13, 0.84) + Axis 3: (0.77, -0.35, -0.54) Rotation applied: x=88.2°, y=4.5°, z=53.7°. diff --git a/1000K/text/rot_238.txt b/1000K/text/rot_238.txt index c5ae902c5bf2aac1125afc895024b11cc4301221..b4d3ea7e91eacc7958f40c29c2d589c55a1c1107 100644 --- a/1000K/text/rot_238.txt +++ b/1000K/text/rot_238.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (42.20, -8.71, 79.83) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (18.93, -0.39, 44.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.69, 0.34) - Axis 2: (0.75, 0.46, 0.47) - Axis 3: (-0.17, -0.56, 0.81) + Axis 1: (-0.43, -0.72, 0.54) + Axis 2: (-0.79, 0.02, -0.61) + Axis 3: (-0.43, 0.69, 0.58) Rotation applied: x=15.9°, y=-47.4°, z=-125.4°. diff --git a/1000K/text/rot_239.txt b/1000K/text/rot_239.txt index 910ea88ea83b85edc50046c7e2c7a855640c444a..ad250dc2e2ed2b1651133d15d8f297f8d529e3fd 100644 --- a/1000K/text/rot_239.txt +++ b/1000K/text/rot_239.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (67.56, 12.41, 59.26) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (33.14, 2.73, 34.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.70, 0.56) - Axis 2: (0.15, 0.55, 0.82) - Axis 3: (0.88, -0.44, 0.14) + Axis 1: (-0.77, 0.60, 0.23) + Axis 2: (0.59, 0.54, 0.60) + Axis 3: (-0.24, -0.59, 0.77) Rotation applied: x=4.3°, y=-2.1°, z=-38.8°. diff --git a/1000K/text/rot_24.txt b/1000K/text/rot_24.txt index 0c8af73c8a3c1ab17d1a29f8c7264a4dcadd44d6..92157a8b9cb026ce74d5d8c8a4a31bdb6d5eee99 100644 --- a/1000K/text/rot_24.txt +++ b/1000K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-45.65, -40.40, 67.18) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-19.44, -20.78, 38.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.16, -0.56) - Axis 2: (-0.07, -0.93, 0.37) - Axis 3: (-0.58, 0.34, 0.74) + Axis 1: (0.54, -0.68, -0.50) + Axis 2: (-0.53, -0.74, 0.42) + Axis 3: (0.65, -0.04, 0.76) Rotation applied: x=-5.4°, y=-45.2°, z=130.6°. diff --git a/1000K/text/rot_240.txt b/1000K/text/rot_240.txt index c2dbf42f8ac041cfab82ebf21c79412ee2925a93..9ad7aafc12f23eaac45bfda8bcfeff60785e1efe 100644 --- a/1000K/text/rot_240.txt +++ b/1000K/text/rot_240.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-31.96, -54.05, 65.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-17.69, -23.87, 37.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.84, 0.52) - Axis 2: (-0.37, 0.43, -0.82) - Axis 3: (0.91, 0.33, -0.23) + Axis 1: (-0.98, -0.17, -0.14) + Axis 2: (0.04, -0.76, 0.64) + Axis 3: (-0.21, 0.62, 0.75) Rotation applied: x=7.3°, y=-7.0°, z=-171.9°. diff --git a/1000K/text/rot_241.txt b/1000K/text/rot_241.txt index 8be720237e75f9b5949579288efac7aa98dfe81a..2a19632ace6dccac3aac1e467a1dac42e86bd848 100644 --- a/1000K/text/rot_241.txt +++ b/1000K/text/rot_241.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (12.12, 56.03, 70.31) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.86, 30.40, 35.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.16, 0.36) - Axis 2: (-0.38, 0.07, -0.92) - Axis 3: (-0.12, 0.99, 0.12) + Axis 1: (-0.30, 0.92, -0.24) + Axis 2: (0.00, -0.25, -0.97) + Axis 3: (0.95, 0.29, -0.08) Rotation applied: x=58.8°, y=6.1°, z=94.7°. diff --git a/1000K/text/rot_242.txt b/1000K/text/rot_242.txt index 6c107660041a0e0979fc51ed8de67a5bf68fa6af..49e07b23d323b0d6f3614d59c48bf7765d278106 100644 --- a/1000K/text/rot_242.txt +++ b/1000K/text/rot_242.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (32.24, 21.86, -81.93) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (12.04, 9.76, -45.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.27, -0.36) - Axis 2: (-0.44, 0.48, 0.75) - Axis 3: (0.03, -0.83, 0.55) + Axis 1: (0.17, -0.97, 0.19) + Axis 2: (-0.66, 0.03, 0.75) + Axis 3: (0.74, 0.25, 0.63) Rotation applied: x=-161.8°, y=25.4°, z=104.3°. diff --git a/1000K/text/rot_243.txt b/1000K/text/rot_243.txt index 0392e0244531fbd3244551cd49fba4bae779bd10..40d76ee2d32dde112b866c6bde321af4036afff8 100644 --- a/1000K/text/rot_243.txt +++ b/1000K/text/rot_243.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (63.16, -58.62, -28.36) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (29.40, -33.37, -18.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.35, -0.62) - Axis 2: (0.27, -0.93, 0.23) - Axis 3: (-0.66, -0.01, 0.75) + Axis 1: (-0.53, -0.40, 0.75) + Axis 2: (0.70, -0.70, 0.12) + Axis 3: (-0.48, -0.59, -0.65) Rotation applied: x=120.3°, y=57.9°, z=17.0°. diff --git a/1000K/text/rot_244.txt b/1000K/text/rot_244.txt index 49f550339235b273cec84c852cc99e7bff72eeac..7fd10ab7f536e3f9a9e223fde9f0db66063aaa71 100644 --- a/1000K/text/rot_244.txt +++ b/1000K/text/rot_244.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (43.87, 17.39, 77.48) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (22.65, 14.84, 39.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.97, -0.20) - Axis 2: (0.94, 0.21, 0.27) - Axis 3: (0.30, -0.15, -0.94) + Axis 1: (-0.64, 0.01, 0.76) + Axis 2: (0.76, -0.06, 0.64) + Axis 3: (-0.06, -1.00, -0.03) Rotation applied: x=71.9°, y=-57.2°, z=156.5°. diff --git a/1000K/text/rot_245.txt b/1000K/text/rot_245.txt index bb583881da32facadc2ef0e2ee44219eddc2fe2d..e69d9cb22457c0ded9061f45e60588e9527e53d9 100644 --- a/1000K/text/rot_245.txt +++ b/1000K/text/rot_245.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (82.31, -20.68, 32.04) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (45.47, -10.89, 11.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.07, 0.95) - Axis 2: (-0.54, 0.83, -0.12) - Axis 3: (0.78, 0.55, 0.30) + Axis 1: (-0.48, -0.83, -0.27) + Axis 2: (0.66, -0.55, 0.51) + Axis 3: (0.57, -0.07, -0.82) Rotation applied: x=117.7°, y=-9.1°, z=45.9°. diff --git a/1000K/text/rot_246.txt b/1000K/text/rot_246.txt index 0a30d6cff41fad482f04abee8765c47cefb869cc..6b9f912a769e1c9b9c8019ba9ea2b55be7476b8c 100644 --- a/1000K/text/rot_246.txt +++ b/1000K/text/rot_246.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-64.27, 38.53, 51.14) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-30.52, 24.97, 27.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.60, 0.80, 0.04) - Axis 2: (0.19, -0.09, -0.98) - Axis 3: (0.78, -0.59, 0.20) + Axis 1: (-0.66, 0.47, -0.58) + Axis 2: (0.64, -0.05, -0.77) + Axis 3: (0.39, 0.88, 0.27) Rotation applied: x=32.8°, y=22.9°, z=134.9°. diff --git a/1000K/text/rot_247.txt b/1000K/text/rot_247.txt index bb6152bb81edb25ad6441726f4bbdfa82f2dfea8..06facd72b970589d10c02e3d679d3e61986617d3 100644 --- a/1000K/text/rot_247.txt +++ b/1000K/text/rot_247.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-58.76, -62.13, -30.30) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-35.33, -29.68, -13.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.72, -0.60, -0.36) - Axis 2: (-0.47, -0.80, 0.38) - Axis 3: (-0.51, -0.11, -0.85) + Axis 1: (0.25, -0.20, 0.95) + Axis 2: (0.38, 0.92, 0.09) + Axis 3: (0.89, -0.34, -0.30) Rotation applied: x=-28.2°, y=59.8°, z=165.6°. diff --git a/1000K/text/rot_248.txt b/1000K/text/rot_248.txt index d644519880f06fccea66c49dbb9640da120bbe12..3a735087d2ec261d96dc88205bf624178e805abc 100644 --- a/1000K/text/rot_248.txt +++ b/1000K/text/rot_248.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-55.56, 18.30, -69.34) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-30.13, 3.98, -37.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, 0.99, 0.06) - Axis 2: (0.08, 0.05, -1.00) - Axis 3: (0.99, -0.16, 0.07) + Axis 1: (-0.93, 0.17, 0.34) + Axis 2: (0.25, -0.40, 0.88) + Axis 3: (0.28, 0.90, 0.33) Rotation applied: x=-146.1°, y=-7.1°, z=178.5°. diff --git a/1000K/text/rot_249.txt b/1000K/text/rot_249.txt index 7274bf3cdef5d23fe3114cd3a345a5819c54d95e..f229e07c19e333bdd938af04f79fdba2d110fc18 100644 --- a/1000K/text/rot_249.txt +++ b/1000K/text/rot_249.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (12.87, 72.74, -52.66) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (9.87, 35.11, -31.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.62, 0.63) - Axis 2: (-0.72, -0.68, 0.12) - Axis 3: (-0.50, 0.39, -0.77) + Axis 1: (-0.77, 0.11, -0.63) + Axis 2: (-0.29, -0.94, 0.20) + Axis 3: (-0.57, 0.34, 0.75) Rotation applied: x=155.3°, y=52.9°, z=163.5°. diff --git a/1000K/text/rot_25.txt b/1000K/text/rot_25.txt index 38cad1f2d1b9bdb350e699ae8bf96791f8e57fad..7fa375d4c77cd27d9dc2c8a66d29163418b59c18 100644 --- a/1000K/text/rot_25.txt +++ b/1000K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (23.13, 87.70, 2.06) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (6.60, 47.68, 1.11) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.19, 0.06) - Axis 2: (-0.11, -0.73, 0.67) - Axis 3: (0.17, 0.65, 0.74) + Axis 1: (0.16, 0.29, 0.94) + Axis 2: (0.46, 0.82, -0.33) + Axis 3: (0.87, -0.49, 0.01) Rotation applied: x=-147.0°, y=-59.4°, z=86.6°. diff --git a/1000K/text/rot_250.txt b/1000K/text/rot_250.txt index 890c1bc6109284c478a05df25798f41a6b7c1eba..fb0b63c5964d77c3133068633bfb6370a8005779 100644 --- a/1000K/text/rot_250.txt +++ b/1000K/text/rot_250.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (8.25, -20.92, -87.89) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (4.15, -5.40, -47.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.99, 0.17) - Axis 2: (0.62, 0.12, 0.77) - Axis 3: (0.78, -0.12, -0.61) + Axis 1: (-0.97, 0.10, 0.24) + Axis 2: (0.26, 0.46, 0.85) + Axis 3: (0.03, -0.88, 0.47) Rotation applied: x=-149.4°, y=27.3°, z=1.8°. diff --git a/1000K/text/rot_251.txt b/1000K/text/rot_251.txt index 971d29593eef727737a07aad31c2a0045ac632d6..db5d420cd54abe038470aca0d5a11affdace8989 100644 --- a/1000K/text/rot_251.txt +++ b/1000K/text/rot_251.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (90.43, -5.67, 4.49) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (47.20, -8.31, 4.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.93, 0.33) - Axis 2: (0.70, 0.15, 0.70) - Axis 3: (0.70, -0.33, -0.63) + Axis 1: (-0.37, 0.32, 0.87) + Axis 2: (-0.91, -0.30, -0.28) + Axis 3: (-0.17, 0.90, -0.40) Rotation applied: x=1.3°, y=45.8°, z=-40.9°. diff --git a/1000K/text/rot_252.txt b/1000K/text/rot_252.txt index 1aeaae3733ecdaaa9915b65ddc856ca0105db2f3..eac71dc72992f2a93468fb94fafb8015cfae511f 100644 --- a/1000K/text/rot_252.txt +++ b/1000K/text/rot_252.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-15.17, 82.97, -33.40) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-5.74, 46.05, -12.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, 0.35, 0.82) - Axis 2: (-0.71, 0.70, 0.09) - Axis 3: (0.54, 0.63, -0.56) + Axis 1: (-0.76, -0.28, 0.58) + Axis 2: (-0.56, 0.73, -0.38) + Axis 3: (0.32, 0.62, 0.72) Rotation applied: x=-53.3°, y=27.7°, z=35.3°. diff --git a/1000K/text/rot_253.txt b/1000K/text/rot_253.txt index 43930a52149f739829c74678dfaedd1956a83809..2fbb1b82b97d12e32232adec73692fd1e2e61b72 100644 --- a/1000K/text/rot_253.txt +++ b/1000K/text/rot_253.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-47.47, 5.73, 77.10) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-27.52, 7.87, 38.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.80, -0.40) - Axis 2: (-0.09, -0.49, -0.87) - Axis 3: (0.89, 0.35, -0.29) + Axis 1: (-0.83, -0.55, -0.07) + Axis 2: (-0.11, 0.05, 0.99) + Axis 3: (-0.54, 0.84, -0.10) Rotation applied: x=62.6°, y=-3.3°, z=-160.1°. diff --git a/1000K/text/rot_254.txt b/1000K/text/rot_254.txt index a8fe5df592b95f43aea3280b7a3b6bb14bad8423..91c56732fa0d177c353cde04f65b2002a3bd15ce 100644 --- a/1000K/text/rot_254.txt +++ b/1000K/text/rot_254.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-42.34, 73.30, -32.62) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-27.31, 35.72, -17.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.53, 0.07) - Axis 2: (0.28, -0.33, 0.90) - Axis 3: (-0.46, 0.78, 0.43) + Axis 1: (-0.27, 0.60, 0.75) + Axis 2: (-0.15, 0.74, -0.65) + Axis 3: (0.95, 0.29, 0.11) Rotation applied: x=-142.0°, y=-37.3°, z=127.7°. diff --git a/1000K/text/rot_255.txt b/1000K/text/rot_255.txt index 7db8a7bde1a42ec0f7b3e414a0f501630c792680..2a05566f8ad3d344a1c6834aa3eb94989c79686d 100644 --- a/1000K/text/rot_255.txt +++ b/1000K/text/rot_255.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-87.45, 23.39, -5.93) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-47.04, 7.83, -6.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.82, 0.56) - Axis 2: (-0.57, 0.52, -0.64) - Axis 3: (0.82, 0.24, -0.53) + Axis 1: (-0.51, -0.39, 0.76) + Axis 2: (0.76, -0.62, 0.19) + Axis 3: (-0.40, -0.68, -0.62) Rotation applied: x=167.8°, y=-35.1°, z=-147.9°. diff --git a/1000K/text/rot_256.txt b/1000K/text/rot_256.txt index 478a15e20808dcbb0a9b311dbde7743a0df71d36..a93fb6fef27dc04063146d1580f164bc9db7d548 100644 --- a/1000K/text/rot_256.txt +++ b/1000K/text/rot_256.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (31.66, -73.70, 42.38) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (13.51, -42.19, 18.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.53, 0.66) - Axis 2: (0.32, 0.60, -0.73) - Axis 3: (0.79, -0.60, -0.15) + Axis 1: (-0.87, 0.28, 0.40) + Axis 2: (0.18, -0.58, 0.79) + Axis 3: (0.46, 0.76, 0.46) Rotation applied: x=80.3°, y=21.8°, z=-34.1°. diff --git a/1000K/text/rot_257.txt b/1000K/text/rot_257.txt index 6ba464518809c7056bda3042551bf61d8c0c3e76..26780039b59b393b71cdc71cbac95d9fd909ba1d 100644 --- a/1000K/text/rot_257.txt +++ b/1000K/text/rot_257.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (23.65, -40.61, -77.60) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (14.74, -25.79, -37.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.75, -0.57) - Axis 2: (0.83, -0.06, -0.56) - Axis 3: (-0.46, -0.65, -0.60) + Axis 1: (-0.76, -0.54, -0.35) + Axis 2: (0.45, -0.06, -0.89) + Axis 3: (-0.46, 0.84, -0.29) Rotation applied: x=-99.1°, y=24.0°, z=-128.8°. diff --git a/1000K/text/rot_258.txt b/1000K/text/rot_258.txt index ab66a22330614aa34a0e88e4f8f68da88dbaa3df..d8a4c7b9ce828bfa78de500e103e8803d67061c4 100644 --- a/1000K/text/rot_258.txt +++ b/1000K/text/rot_258.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-38.19, -63.77, -52.01) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-18.93, -37.59, -23.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.63, 0.75) - Axis 2: (-0.32, 0.68, 0.66) - Axis 3: (0.93, 0.36, 0.08) + Axis 1: (-0.99, -0.03, 0.16) + Axis 2: (0.12, 0.54, 0.84) + Axis 3: (-0.11, 0.84, -0.52) Rotation applied: x=-93.5°, y=-8.3°, z=-163.1°. diff --git a/1000K/text/rot_259.txt b/1000K/text/rot_259.txt index 5a992d5b90ba08cf0209e14f41b0f3a77f6e59db..e0796b00d9537d74e00d98c696cbb69cb4d2ee32 100644 --- a/1000K/text/rot_259.txt +++ b/1000K/text/rot_259.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-8.88, 71.35, -55.32) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-10.35, 36.55, -29.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.20, 0.01) - Axis 2: (0.04, -0.15, 0.99) - Axis 3: (-0.19, 0.97, 0.15) + Axis 1: (0.12, -0.84, -0.54) + Axis 2: (-0.20, -0.55, 0.81) + Axis 3: (0.97, -0.01, 0.23) Rotation applied: x=-144.0°, y=-20.2°, z=108.3°. diff --git a/1000K/text/rot_26.txt b/1000K/text/rot_26.txt index 373613fe45f3d968b49d3c4c96d3443474f08872..8ab01fc4968d72c93cb314dd72e2a37437fc8154 100644 --- a/1000K/text/rot_26.txt +++ b/1000K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (19.26, -4.42, -88.54) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (5.55, -5.73, -47.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.54, -0.09) - Axis 2: (-0.48, 0.64, 0.60) - Axis 3: (0.27, -0.55, 0.79) + Axis 1: (0.40, -0.78, 0.48) + Axis 2: (-0.58, 0.19, 0.79) + Axis 3: (0.71, 0.59, 0.38) Rotation applied: x=-143.0°, y=41.3°, z=127.2°. diff --git a/1000K/text/rot_260.txt b/1000K/text/rot_260.txt index 4c34f5ff80d6345458dca4b448569218e9444667..ad537106d14dbc66cafd24a2037afaec286a1bd2 100644 --- a/1000K/text/rot_260.txt +++ b/1000K/text/rot_260.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-0.73, 83.12, -36.33) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (4.93, 44.74, -17.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.09, -0.34) - Axis 2: (-0.20, 0.93, 0.32) - Axis 3: (0.28, 0.37, -0.89) + Axis 1: (-0.30, 0.04, 0.95) + Axis 2: (-0.36, 0.92, -0.15) + Axis 3: (0.88, 0.39, 0.26) Rotation applied: x=-35.0°, y=62.5°, z=23.2°. diff --git a/1000K/text/rot_261.txt b/1000K/text/rot_261.txt index af63a60acf3df8f12734c1079051a16a79feab15..e5ab503b178e12509c9b3e3e79abb4a4eb452f13 100644 --- a/1000K/text/rot_261.txt +++ b/1000K/text/rot_261.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-43.65, -68.98, 39.59) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-17.93, -38.58, 22.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.31, -0.31) - Axis 2: (0.24, 0.94, 0.25) - Axis 3: (0.37, 0.15, -0.92) + Axis 1: (-0.28, 0.26, 0.93) + Axis 2: (0.62, 0.78, -0.03) + Axis 3: (0.73, -0.57, 0.38) Rotation applied: x=-67.7°, y=-78.3°, z=177.5°. diff --git a/1000K/text/rot_262.txt b/1000K/text/rot_262.txt index dc4226b91d1f98cae561382234fba7083ddfe9b7..0f1131d5eee5298a4e24a7e3a92fd0cd0ba80a3f 100644 --- a/1000K/text/rot_262.txt +++ b/1000K/text/rot_262.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-14.24, 48.73, 75.18) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-8.54, 30.36, 36.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, -0.76, 0.61) - Axis 2: (0.54, 0.62, 0.57) - Axis 3: (0.81, -0.20, -0.55) + Axis 1: (-0.95, -0.10, 0.30) + Axis 2: (0.24, 0.38, 0.89) + Axis 3: (-0.20, 0.92, -0.34) Rotation applied: x=82.4°, y=-20.2°, z=170.1°. diff --git a/1000K/text/rot_263.txt b/1000K/text/rot_263.txt index 6b9ff20cd87fce47dc9481e4c7aac4cb8360dc75..a664b092c565177a19c043bd462a351fe41241c3 100644 --- a/1000K/text/rot_263.txt +++ b/1000K/text/rot_263.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (69.45, 39.77, 42.72) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (40.29, 17.51, 19.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, -0.58, -0.55) - Axis 2: (0.56, -0.19, 0.81) - Axis 3: (-0.58, -0.79, 0.21) + Axis 1: (-0.28, -0.82, 0.49) + Axis 2: (0.52, 0.30, 0.80) + Axis 3: (0.81, -0.48, -0.34) Rotation applied: x=72.2°, y=25.6°, z=54.7°. diff --git a/1000K/text/rot_264.txt b/1000K/text/rot_264.txt index bda203626c93332257ad12bbbbfd05ed71830b9b..6b0d2db2856f5c82ed91e73b22328ccc97a0e5c8 100644 --- a/1000K/text/rot_264.txt +++ b/1000K/text/rot_264.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-56.66, -42.59, -56.62) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-31.25, -17.37, -32.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.90, -0.41) - Axis 2: (0.98, 0.19, 0.03) - Axis 3: (-0.11, 0.40, 0.91) + Axis 1: (-0.50, 0.33, 0.80) + Axis 2: (-0.77, -0.59, -0.24) + Axis 3: (-0.40, 0.73, -0.55) Rotation applied: x=163.1°, y=68.1°, z=-41.0°. diff --git a/1000K/text/rot_265.txt b/1000K/text/rot_265.txt index 3354a869c34d8a801e0c42106ff642d947dc5258..cd5b0187e799760b2918dfb23e77822f458ec6c0 100644 --- a/1000K/text/rot_265.txt +++ b/1000K/text/rot_265.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-26.61, -56.77, -65.57) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-10.04, -33.75, -32.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, -0.64, 0.37) - Axis 2: (-0.30, 0.22, 0.93) - Axis 3: (0.68, 0.73, 0.04) + Axis 1: (-0.77, -0.55, 0.32) + Axis 2: (0.20, 0.27, 0.94) + Axis 3: (-0.60, 0.79, -0.10) Rotation applied: x=-120.8°, y=-10.7°, z=-131.0°. diff --git a/1000K/text/rot_266.txt b/1000K/text/rot_266.txt index 3a3a2b24fe3ef7c5577ced496fb09b1ee5dbd3a1..8acffc97b1c62259c05b452de3b2057388a60bb7 100644 --- a/1000K/text/rot_266.txt +++ b/1000K/text/rot_266.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-21.82, -57.53, -66.67) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.78, -33.45, -33.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.80, -0.53, 0.28) - Axis 2: (-0.25, 0.12, 0.96) - Axis 3: (-0.54, -0.84, -0.04) + Axis 1: (-0.63, -0.69, 0.34) + Axis 2: (0.23, 0.25, 0.94) + Axis 3: (0.74, -0.67, 0.00) Rotation applied: x=-126.5°, y=-10.9°, z=-119.7°. diff --git a/1000K/text/rot_267.txt b/1000K/text/rot_267.txt index 6986159db25d9be643a4543667095385a6e7d5ec..441446f6dcdc38f4a85596cfdc4cec9f21633efe 100644 --- a/1000K/text/rot_267.txt +++ b/1000K/text/rot_267.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-46.35, 72.42, 28.92) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-27.83, 37.84, 10.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, 0.14, 0.80) - Axis 2: (0.01, 0.98, -0.18) - Axis 3: (0.81, -0.12, -0.58) + Axis 1: (-0.72, -0.28, 0.63) + Axis 2: (-0.10, 0.95, 0.30) + Axis 3: (-0.69, 0.15, -0.71) Rotation applied: x=132.0°, y=-30.3°, z=-173.3°. diff --git a/1000K/text/rot_268.txt b/1000K/text/rot_268.txt index 423febda88aa67c90500ce0f91bfc509a174c202..ad9dc12a215ec2049d26ea2641fa5efb3f9c9335 100644 --- a/1000K/text/rot_268.txt +++ b/1000K/text/rot_268.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-80.06, 22.80, 36.07) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.47, 15.23, 22.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, 0.58, 0.63) - Axis 2: (0.57, 0.32, -0.76) - Axis 3: (0.64, -0.75, 0.16) + Axis 1: (-0.38, 0.79, -0.48) + Axis 2: (0.89, 0.18, -0.41) + Axis 3: (0.24, 0.59, 0.77) Rotation applied: x=-4.7°, y=13.8°, z=117.6°. diff --git a/1000K/text/rot_269.txt b/1000K/text/rot_269.txt index 953ab9b3bf8670d0375c8fbf74e5ed8d8bc5f5f5..149da53a7fc760d7059f073adb941fcb383d5275 100644 --- a/1000K/text/rot_269.txt +++ b/1000K/text/rot_269.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (76.39, 18.49, -45.30) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (43.14, 6.02, -20.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.69, -0.57) - Axis 2: (0.79, 0.60, 0.13) - Axis 3: (0.44, -0.40, -0.81) + Axis 1: (-0.06, 0.57, 0.82) + Axis 2: (0.72, 0.60, -0.36) + Axis 3: (0.70, -0.56, 0.45) Rotation applied: x=-55.0°, y=48.1°, z=-61.7°. diff --git a/1000K/text/rot_27.txt b/1000K/text/rot_27.txt index ad1db7e6cc80b1afa844a8035088986c553655d3..653338da96258dae3254d02b7e7f506dcaae7db9 100644 --- a/1000K/text/rot_27.txt +++ b/1000K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-20.14, -88.14, -7.45) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-13.87, -46.10, 0.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.13, 0.80) - Axis 2: (-0.34, 0.85, -0.39) - Axis 3: (0.73, 0.50, 0.46) + Axis 1: (-0.78, -0.12, -0.61) + Axis 2: (0.21, -0.97, -0.07) + Axis 3: (-0.59, -0.19, 0.79) Rotation applied: x=-33.0°, y=25.6°, z=-160.4°. diff --git a/1000K/text/rot_270.txt b/1000K/text/rot_270.txt index 0754e2d011fa4d43745935208ba11a38825a3b81..ed12e628184feed4ca086cf1ba095c5530627c96 100644 --- a/1000K/text/rot_270.txt +++ b/1000K/text/rot_270.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (84.25, -27.21, 19.79) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (44.23, -11.26, 15.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.50, 0.86) - Axis 2: (0.92, 0.37, -0.11) - Axis 3: (-0.37, 0.78, -0.50) + Axis 1: (-0.03, -0.88, 0.47) + Axis 2: (0.98, -0.12, -0.17) + Axis 3: (0.21, 0.45, 0.87) Rotation applied: x=-52.0°, y=-37.8°, z=-78.0°. diff --git a/1000K/text/rot_271.txt b/1000K/text/rot_271.txt index 1b59cfff3e8dac9c514c1dc1598dd4608d57548f..fe45cb889e7df0bef554237200d0a88bca4e3931 100644 --- a/1000K/text/rot_271.txt +++ b/1000K/text/rot_271.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-69.07, -50.07, 30.87) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-37.69, -22.23, 20.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.77, -0.60) - Axis 2: (-0.15, -0.63, 0.76) - Axis 3: (0.97, 0.07, 0.25) + Axis 1: (-0.81, 0.16, -0.56) + Axis 2: (-0.42, -0.82, 0.39) + Axis 3: (-0.40, 0.55, 0.73) Rotation applied: x=-4.6°, y=18.9°, z=170.9°. diff --git a/1000K/text/rot_272.txt b/1000K/text/rot_272.txt index f10e541364feca1b2dafd8f83af8238c40494036..c17a5d75708d91af5997ac892ec1bfc6dc806a3d 100644 --- a/1000K/text/rot_272.txt +++ b/1000K/text/rot_272.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (48.36, -35.56, 68.02) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (21.99, -23.35, 35.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.60, 0.80, 0.07) - Axis 2: (0.07, 0.03, -1.00) - Axis 3: (0.80, -0.61, 0.04) + Axis 1: (-0.78, 0.51, 0.36) + Axis 2: (0.42, -0.01, 0.91) + Axis 3: (0.46, 0.86, -0.21) Rotation applied: x=41.1°, y=9.9°, z=-43.3°. diff --git a/1000K/text/rot_273.txt b/1000K/text/rot_273.txt index 3ef65e2efece31e7862cd9e4d9f59caff8bc0ed3..ca0a92316f40db5510944e4c2e9b31ca269309f2 100644 --- a/1000K/text/rot_273.txt +++ b/1000K/text/rot_273.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (70.01, 47.23, 33.14) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (39.56, 19.95, 18.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.88, -0.17) - Axis 2: (-0.29, -0.32, -0.90) - Axis 3: (0.85, 0.34, -0.40) + Axis 1: (-0.64, -0.22, 0.73) + Axis 2: (0.44, 0.68, 0.59) + Axis 3: (-0.63, 0.70, -0.34) Rotation applied: x=21.8°, y=33.3°, z=11.5°. diff --git a/1000K/text/rot_274.txt b/1000K/text/rot_274.txt index 9a6dfeab63fe2468a0c8dbcdf9ec0b4eab7a2c02..3451da23973e32ca8198123320f49fe312da4ac9 100644 --- a/1000K/text/rot_274.txt +++ b/1000K/text/rot_274.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-25.11, 4.57, 87.06) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-8.38, -0.34, 47.41) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.43, -0.21) - Axis 2: (0.45, 0.61, -0.65) - Axis 3: (0.15, 0.67, 0.73) + Axis 1: (0.28, 0.87, 0.39) + Axis 2: (0.61, 0.15, -0.78) + Axis 3: (0.74, -0.46, 0.49) Rotation applied: x=27.9°, y=-36.9°, z=64.6°. diff --git a/1000K/text/rot_275.txt b/1000K/text/rot_275.txt index be62475c7f35cce00cb65ef5306aafe444bfb1f5..f4b5a9dff2834ecf9af59a8a80eb77c401f48bd0 100644 --- a/1000K/text/rot_275.txt +++ b/1000K/text/rot_275.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-50.54, 32.78, 67.84) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-27.09, 11.95, 37.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, -0.93, 0.37) - Axis 2: (0.98, -0.08, -0.20) - Axis 3: (0.21, 0.36, 0.91) + Axis 1: (-0.59, -0.34, -0.74) + Axis 2: (-0.78, 0.49, 0.40) + Axis 3: (-0.23, -0.80, 0.55) Rotation applied: x=3.3°, y=-62.5°, z=28.8°. diff --git a/1000K/text/rot_276.txt b/1000K/text/rot_276.txt index 0da4f311452b936e6146d15d94a30e66eab2c758..64335d74ec7a9483b6e7e735ca278908a562a032 100644 --- a/1000K/text/rot_276.txt +++ b/1000K/text/rot_276.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-89.79, 2.76, -12.63) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-46.60, 5.32, -10.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.63, 0.76) - Axis 2: (-0.75, 0.59, 0.30) - Axis 3: (0.63, 0.51, 0.58) + Axis 1: (-0.28, -0.73, -0.62) + Axis 2: (-0.95, 0.13, 0.28) + Axis 3: (0.13, -0.67, 0.73) Rotation applied: x=113.7°, y=45.6°, z=-128.9°. diff --git a/1000K/text/rot_277.txt b/1000K/text/rot_277.txt index 55185bcf22926f6e2a3da41d2e5453590c670daf..445082405011a770cb383089fcb8cadc9ca8d0ba 100644 --- a/1000K/text/rot_277.txt +++ b/1000K/text/rot_277.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (56.51, -36.35, -60.96) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (25.99, -17.97, -36.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.28, -0.69) - Axis 2: (0.10, -0.89, -0.45) - Axis 3: (0.74, 0.37, -0.56) + Axis 1: (-0.66, -0.68, 0.30) + Axis 2: (0.57, -0.72, -0.39) + Axis 3: (-0.49, 0.09, -0.87) Rotation applied: x=169.5°, y=32.5°, z=42.7°. diff --git a/1000K/text/rot_278.txt b/1000K/text/rot_278.txt index 08c0309a30d7417a9769ea17f49af34dbe408172..98560a7972b1efef32a5011498dbe59afb1d7119 100644 --- a/1000K/text/rot_278.txt +++ b/1000K/text/rot_278.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-60.32, 12.29, 66.64) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-36.10, 5.61, 31.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.70, 0.21, 0.68) - Axis 2: (-0.56, 0.76, 0.34) - Axis 3: (-0.44, -0.62, 0.65) + Axis 1: (0.15, 0.86, -0.49) + Axis 2: (0.43, -0.50, -0.75) + Axis 3: (0.89, 0.10, 0.45) Rotation applied: x=96.2°, y=-28.9°, z=-117.4°. diff --git a/1000K/text/rot_279.txt b/1000K/text/rot_279.txt index 83f6413d107fc0935c0269e770189fe185e9dc6b..c4d54d74e5a8feccc57b423790afaa54ab9df459 100644 --- a/1000K/text/rot_279.txt +++ b/1000K/text/rot_279.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-1.60, 14.94, -89.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.11, 10.20, -46.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.44, 0.15) - Axis 2: (0.37, 0.47, 0.80) - Axis 3: (0.28, 0.77, -0.58) + Axis 1: (0.45, 0.87, -0.21) + Axis 2: (0.06, -0.26, -0.96) + Axis 3: (0.89, -0.42, 0.16) Rotation applied: x=-129.5°, y=22.4°, z=74.6°. diff --git a/1000K/text/rot_28.txt b/1000K/text/rot_28.txt index 2b221411da1e110e2c711e48c85ab49db046fab7..fc258903fdcd7b97b034049eb6c79d77d24cbfd3 100644 --- a/1000K/text/rot_28.txt +++ b/1000K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (0.17, 83.69, -35.00) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-2.37, 46.12, -13.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.30, 0.88) - Axis 2: (-0.66, 0.58, -0.48) - Axis 3: (0.66, 0.76, 0.02) + Axis 1: (-0.88, -0.44, -0.18) + Axis 2: (0.21, -0.70, 0.69) + Axis 3: (-0.43, 0.56, 0.71) Rotation applied: x=-80.4°, y=-12.8°, z=42.0°. diff --git a/1000K/text/rot_280.txt b/1000K/text/rot_280.txt index f9329574435197ff866dbd3867c6be47cbad5eb8..be1610353274c172d36e8520dd738c4ad8521aed 100644 --- a/1000K/text/rot_280.txt +++ b/1000K/text/rot_280.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (84.74, 30.21, 11.68) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (44.99, 17.14, 0.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, -0.24, 0.97) - Axis 2: (0.92, -0.37, -0.11) - Axis 3: (0.39, 0.90, 0.21) + Axis 1: (-0.01, 0.96, 0.28) + Axis 2: (0.96, -0.07, 0.29) + Axis 3: (0.29, 0.27, -0.92) Rotation applied: x=131.8°, y=-6.7°, z=78.9°. diff --git a/1000K/text/rot_281.txt b/1000K/text/rot_281.txt index 889bec9a067c67acd4a056f46fd3f66ffb810e18..49328879c5679fe1cf6d841047ae1b1ce4b8b1ff 100644 --- a/1000K/text/rot_281.txt +++ b/1000K/text/rot_281.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-35.17, 5.17, 83.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-22.50, 6.47, 42.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.60, -0.40) - Axis 2: (-0.09, -0.62, -0.78) - Axis 3: (0.72, 0.51, -0.48) + Axis 1: (0.66, 0.74, -0.14) + Axis 2: (-0.03, -0.16, -0.99) + Axis 3: (0.75, -0.65, 0.09) Rotation applied: x=64.6°, y=-15.2°, z=-145.4°. diff --git a/1000K/text/rot_282.txt b/1000K/text/rot_282.txt index 568308024678043f5d9c68a03df55d9db693bd24..16cddd7f899b25b63a216b605a5f364bc14e8919 100644 --- a/1000K/text/rot_282.txt +++ b/1000K/text/rot_282.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-31.75, 47.89, 70.20) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.26, 30.09, 33.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.80, 0.60) - Axis 2: (0.40, 0.54, 0.75) - Axis 3: (0.92, -0.28, -0.29) + Axis 1: (-1.00, 0.00, -0.01) + Axis 2: (-0.01, 0.32, 0.95) + Axis 3: (0.01, 0.95, -0.32) Rotation applied: x=75.9°, y=-3.4°, z=165.3°. diff --git a/1000K/text/rot_283.txt b/1000K/text/rot_283.txt index 3a63099f7da9d441f8f19266ba530a3bc81d38a1..7dd86796255398e49ad97714c2b84b4249c82be6 100644 --- a/1000K/text/rot_283.txt +++ b/1000K/text/rot_283.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (75.65, 27.50, -41.85) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (42.08, 16.11, -16.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.21, 0.91) - Axis 2: (0.36, 0.87, -0.34) - Axis 3: (0.86, -0.45, -0.23) + Axis 1: (-0.63, 0.77, 0.11) + Axis 2: (-0.53, -0.53, 0.67) + Axis 3: (0.57, 0.36, 0.74) Rotation applied: x=-74.3°, y=2.8°, z=-36.0°. diff --git a/1000K/text/rot_284.txt b/1000K/text/rot_284.txt index 0c30fa3d4257e7507916f18cb270d9a02cdbb2a3..913ad6153311886834b460f24fa608a08c5645e0 100644 --- a/1000K/text/rot_284.txt +++ b/1000K/text/rot_284.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (17.15, 52.04, 72.30) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (13.53, 24.04, 39.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.59, -0.16) - Axis 2: (-0.21, -0.03, 0.98) - Axis 3: (0.57, 0.81, 0.15) + Axis 1: (0.57, 0.78, -0.26) + Axis 2: (0.22, -0.46, -0.86) + Axis 3: (0.79, -0.43, 0.43) Rotation applied: x=28.9°, y=2.0°, z=46.5°. diff --git a/1000K/text/rot_285.txt b/1000K/text/rot_285.txt index e9c1b577dadab5bc8541292c190102f7deccaf76..f1a59c7adc9ca3f396c4b0ef67db6cd7b6e7b218 100644 --- a/1000K/text/rot_285.txt +++ b/1000K/text/rot_285.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (48.91, 76.22, 5.40) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (23.51, 41.23, 8.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.11, 0.92) - Axis 2: (-0.16, 0.97, -0.18) - Axis 3: (0.91, 0.21, 0.35) + Axis 1: (-0.91, 0.20, -0.36) + Axis 2: (0.32, 0.90, -0.31) + Axis 3: (0.26, -0.40, -0.88) Rotation applied: x=-58.6°, y=-29.2°, z=1.5°. diff --git a/1000K/text/rot_286.txt b/1000K/text/rot_286.txt index eae14ee30b94748ca40a7c07ded950448ba1ea67..a3af8cc92b7ef8e9b7d1d747c828a0b4e6b67882 100644 --- a/1000K/text/rot_286.txt +++ b/1000K/text/rot_286.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (20.69, -78.05, 41.36) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (5.27, -42.31, 22.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.18, 0.02) - Axis 2: (0.08, -0.32, 0.95) - Axis 3: (-0.16, 0.93, 0.33) + Axis 1: (-0.16, 0.72, 0.68) + Axis 2: (-0.43, 0.57, -0.70) + Axis 3: (0.89, 0.40, -0.22) Rotation applied: x=32.6°, y=30.3°, z=-88.4°. diff --git a/1000K/text/rot_287.txt b/1000K/text/rot_287.txt index 0118419fe5ded314fc073f857f514b9126533f43..9e231250a0d79a2f400edb0ab51044c5e1424794 100644 --- a/1000K/text/rot_287.txt +++ b/1000K/text/rot_287.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (0.96, -31.96, -84.90) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-5.14, -15.69, -45.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.27, -0.05) - Axis 2: (0.22, 0.87, 0.45) - Axis 3: (0.16, 0.42, -0.89) + Axis 1: (0.28, 0.72, -0.63) + Axis 2: (0.16, -0.69, -0.71) + Axis 3: (0.95, -0.09, 0.31) Rotation applied: x=-137.6°, y=51.6°, z=81.9°. diff --git a/1000K/text/rot_288.txt b/1000K/text/rot_288.txt index d7e3e0580d56a3dc570af9cf60e3df5c8e3971c0..4c268852e736c464247aa65f7092d295b8e0f0e0 100644 --- a/1000K/text/rot_288.txt +++ b/1000K/text/rot_288.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (86.95, -9.25, -24.17) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (44.36, -9.20, -16.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, 0.70, 0.64) - Axis 2: (-0.76, 0.59, -0.27) - Axis 3: (0.56, 0.40, -0.72) + Axis 1: (-0.22, -0.63, 0.74) + Axis 2: (-0.98, 0.15, -0.16) + Axis 3: (0.00, 0.76, 0.65) Rotation applied: x=116.1°, y=56.3°, z=50.2°. diff --git a/1000K/text/rot_289.txt b/1000K/text/rot_289.txt index 00c30540370e096ee463b8336bed2be3aaeae5e1..b0787ce1655df1349964fa74d2ee245e094a2f1a 100644 --- a/1000K/text/rot_289.txt +++ b/1000K/text/rot_289.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-60.39, -38.91, -55.40) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-28.48, -19.21, -33.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.20, 0.74) - Axis 2: (-0.76, 0.31, -0.57) - Axis 3: (0.11, 0.93, 0.35) + Axis 1: (-0.17, 0.98, 0.06) + Axis 2: (0.91, 0.14, 0.40) + Axis 3: (0.39, 0.12, -0.91) Rotation applied: x=169.9°, y=18.4°, z=-82.9°. diff --git a/1000K/text/rot_29.txt b/1000K/text/rot_29.txt index 7562abee6e1ae8da5c2b483f6a3580af3d749ac6..93760836a30f6b6fd5b58ff3835da8d80564df57 100644 --- a/1000K/text/rot_29.txt +++ b/1000K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-88.43, -12.23, 16.16) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-46.01, -12.10, 7.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.97, 0.15) - Axis 2: (0.83, 0.06, 0.55) - Axis 3: (0.53, 0.22, -0.82) + Axis 1: (-0.16, -0.13, 0.98) + Axis 2: (0.98, -0.17, 0.13) + Axis 3: (-0.15, -0.98, -0.15) Rotation applied: x=-176.0°, y=-63.2°, z=-136.2°. diff --git a/1000K/text/rot_290.txt b/1000K/text/rot_290.txt index 7784b8dbd4b48c1c3b45baeb6d40557ede8ac757..fe463b31e7a11abd14f13d528b9fee813cdfd938 100644 --- a/1000K/text/rot_290.txt +++ b/1000K/text/rot_290.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (52.50, -73.08, -11.56) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (28.79, -38.59, -0.42) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.00, 0.99) - Axis 2: (0.98, -0.18, -0.11) - Axis 3: (0.17, 0.98, -0.02) + Axis 1: (-0.56, -0.83, 0.02) + Axis 2: (-0.76, 0.52, 0.40) + Axis 3: (0.34, -0.20, 0.92) Rotation applied: x=-58.1°, y=-9.3°, z=-110.9°. diff --git a/1000K/text/rot_291.txt b/1000K/text/rot_291.txt index 83d8757af8bf2a05fbec3a7480de67106756c534..7e6591fa6802a902365f2fc9085638c1b836d932 100644 --- a/1000K/text/rot_291.txt +++ b/1000K/text/rot_291.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-61.67, 29.81, -59.49) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-31.16, 11.35, -34.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.80, 0.55) - Axis 2: (0.01, 0.57, -0.82) - Axis 3: (0.97, 0.19, 0.14) + Axis 1: (-0.90, -0.37, 0.23) + Axis 2: (-0.43, 0.68, -0.60) + Axis 3: (-0.07, 0.64, 0.77) Rotation applied: x=-175.3°, y=1.9°, z=-156.9°. diff --git a/1000K/text/rot_292.txt b/1000K/text/rot_292.txt index 1d912b93b90b0a70f03cb81fdf05a93b78392e1d..ae355c074a7d1b1cdde76f6713d81148d3b00cb2 100644 --- a/1000K/text/rot_292.txt +++ b/1000K/text/rot_292.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (55.50, -70.19, -14.97) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (24.82, -40.63, -7.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.58, 0.08) - Axis 2: (-0.52, 0.64, -0.56) - Axis 3: (-0.27, 0.50, 0.82) + Axis 1: (-0.08, 0.17, 0.98) + Axis 2: (0.81, -0.57, 0.16) + Axis 3: (0.59, 0.80, -0.10) Rotation applied: x=11.7°, y=64.5°, z=-81.3°. diff --git a/1000K/text/rot_293.txt b/1000K/text/rot_293.txt index 31569b3eaae564122823ec4c7429818c660dd516..28fce22add6788e09693bb0c6adb2c749867e480 100644 --- a/1000K/text/rot_293.txt +++ b/1000K/text/rot_293.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (63.56, 64.65, -3.25) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (36.24, 31.15, -5.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, 0.52, 0.75) - Axis 2: (0.91, 0.14, 0.39) - Axis 3: (-0.10, -0.84, 0.53) + Axis 1: (-0.29, 0.74, -0.61) + Axis 2: (-0.71, -0.59, -0.38) + Axis 3: (0.64, -0.32, -0.70) Rotation applied: x=106.1°, y=42.9°, z=93.1°. diff --git a/1000K/text/rot_294.txt b/1000K/text/rot_294.txt index e017c0112a1321dc4d75dd9464bee96b2c38543c..19449f638664adffc3a381c547cc7f5b7db6629e 100644 --- a/1000K/text/rot_294.txt +++ b/1000K/text/rot_294.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-19.90, 79.29, -39.34) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.84, 40.55, -25.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.29, 0.74) - Axis 2: (0.40, 0.91, -0.03) - Axis 3: (0.69, -0.29, 0.67) + Axis 1: (-0.82, -0.09, -0.57) + Axis 2: (0.09, -1.00, 0.04) + Axis 3: (-0.57, -0.02, 0.82) Rotation applied: x=141.8°, y=47.0°, z=175.0°. diff --git a/1000K/text/rot_295.txt b/1000K/text/rot_295.txt index c19c8b648c2304ec35a5866762a9b2f61d4bc8c9..f4c524ebdde70cb9a55bfdcd34b94a181aa15280 100644 --- a/1000K/text/rot_295.txt +++ b/1000K/text/rot_295.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-28.57, -37.90, -77.32) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-13.37, -15.27, -43.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.81, -0.46) - Axis 2: (0.82, -0.04, 0.56) - Axis 3: (0.44, -0.58, -0.69) + Axis 1: (-0.72, 0.58, 0.38) + Axis 2: (0.67, 0.43, 0.61) + Axis 3: (-0.19, -0.69, 0.70) Rotation applied: x=-171.3°, y=37.5°, z=-37.0°. diff --git a/1000K/text/rot_296.txt b/1000K/text/rot_296.txt index 382d91ca0d0963cfd6d19c3bb86a71df3e5c69ee..ba033ea0a9e1383d6c3422200de49783d79df307 100644 --- a/1000K/text/rot_296.txt +++ b/1000K/text/rot_296.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-32.90, -58.52, -61.02) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-12.86, -29.72, -35.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.19, 0.54) - Axis 2: (-0.55, 0.06, -0.83) - Axis 3: (-0.13, 0.98, 0.15) + Axis 1: (-0.30, 0.93, -0.22) + Axis 2: (-0.69, -0.37, -0.62) + Axis 3: (0.65, 0.04, -0.76) Rotation applied: x=-174.2°, y=2.7°, z=-70.5°. diff --git a/1000K/text/rot_297.txt b/1000K/text/rot_297.txt index d45ec95f1f709dde15c121a45ee04bda159f5ed6..008df04b89cfdd3d9d72954b9415e0020a6b343d 100644 --- a/1000K/text/rot_297.txt +++ b/1000K/text/rot_297.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-48.28, -39.87, 65.64) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-24.07, -16.71, 38.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.79, -0.56) - Axis 2: (0.19, -0.60, 0.77) - Axis 3: (0.95, -0.07, -0.29) + Axis 1: (-0.96, 0.27, -0.07) + Axis 2: (0.25, 0.75, -0.61) + Axis 3: (0.11, 0.60, 0.79) Rotation applied: x=4.4°, y=-11.1°, z=163.5°. diff --git a/1000K/text/rot_298.txt b/1000K/text/rot_298.txt index bccb809e20eced564d217a434bea16dc9278e612..3f4372830da71990b72fd206cb494c10a7de7cc2 100644 --- a/1000K/text/rot_298.txt +++ b/1000K/text/rot_298.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-72.48, -34.93, -41.92) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.05, -13.36, -24.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -0.88, 0.48) - Axis 2: (0.99, -0.00, -0.15) - Axis 3: (0.13, 0.48, 0.87) + Axis 1: (-0.28, 0.48, 0.83) + Axis 2: (0.89, 0.45, 0.04) + Axis 3: (-0.35, 0.75, -0.56) Rotation applied: x=133.0°, y=68.1°, z=-80.0°. diff --git a/1000K/text/rot_299.txt b/1000K/text/rot_299.txt index 55e707f8783712d893663514640125619ed35aca..7ffa014aaf97727335d61554da7791a5d93a8709 100644 --- a/1000K/text/rot_299.txt +++ b/1000K/text/rot_299.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-67.48, -16.49, 58.35) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-38.50, -11.39, 26.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.50, -0.75) - Axis 2: (-0.88, 0.43, 0.23) - Axis 3: (-0.20, -0.75, 0.63) + Axis 1: (0.19, -0.84, 0.51) + Axis 2: (-0.70, 0.25, 0.66) + Axis 3: (0.68, 0.48, 0.54) Rotation applied: x=104.6°, y=-28.3°, z=-94.7°. diff --git a/1000K/text/rot_3.txt b/1000K/text/rot_3.txt index 845c8afc798fd25f2bf73741f2cfe8bc3afcc006..87bdddc513aeac3db3063989166d41521f7d806c 100644 --- a/1000K/text/rot_3.txt +++ b/1000K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-24.09, -78.67, 38.22) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-7.27, -42.21, 21.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.05, -0.34) - Axis 2: (-0.04, 0.97, 0.25) - Axis 3: (0.34, 0.25, -0.91) + Axis 1: (-0.37, 0.16, 0.92) + Axis 2: (0.38, 0.92, -0.01) + Axis 3: (0.85, -0.35, 0.40) Rotation applied: x=-67.7°, y=-76.3°, z=-166.4°. diff --git a/1000K/text/rot_30.txt b/1000K/text/rot_30.txt index fb4adcaf5dbe2fbe2c909134b594b9cb0d382747..f7e2c2cb65d7c9c0135fbb2c7e8cd20da014f10e 100644 --- a/1000K/text/rot_30.txt +++ b/1000K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-63.52, -64.34, 7.46) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-36.97, -30.84, 0.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.55, -0.64) - Axis 2: (0.82, 0.15, -0.56) - Axis 3: (0.21, 0.82, 0.52) + Axis 1: (-0.16, 0.72, 0.68) + Axis 2: (0.62, 0.60, -0.50) + Axis 3: (0.77, -0.34, 0.54) Rotation applied: x=90.0°, y=44.3°, z=-98.4°. diff --git a/1000K/text/rot_300.txt b/1000K/text/rot_300.txt index 38402826d140077af2cee3f9e13e7986993ba895..e5a31200aa1a8e34e49fae4e8e1daf4d2d1d0d9f 100644 --- a/1000K/text/rot_300.txt +++ b/1000K/text/rot_300.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (21.93, -57.95, -66.26) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (16.28, -32.11, -31.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.27, -0.58) - Axis 2: (0.60, 0.01, -0.80) - Axis 3: (0.21, 0.96, 0.17) + Axis 1: (0.47, 0.87, -0.14) + Axis 2: (0.21, -0.26, -0.94) + Axis 3: (0.86, -0.41, 0.31) Rotation applied: x=-106.8°, y=-3.5°, z=-103.6°. diff --git a/1000K/text/rot_301.txt b/1000K/text/rot_301.txt index e6f5c7c2240b3c17d1f06824b81fbe4f447ab217..295c53290dfb1db156df5fd3a6681472a5acd373 100644 --- a/1000K/text/rot_301.txt +++ b/1000K/text/rot_301.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (50.22, -44.66, 60.94) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (31.13, -22.84, 28.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.20, 0.59) - Axis 2: (0.33, -0.94, 0.12) - Axis 3: (0.53, 0.29, 0.80) + Axis 1: (-0.32, -0.63, -0.71) + Axis 2: (0.24, -0.78, 0.58) + Axis 3: (0.92, -0.02, -0.40) Rotation applied: x=105.8°, y=-43.0°, z=42.0°. diff --git a/1000K/text/rot_302.txt b/1000K/text/rot_302.txt index af4026ed394196ce99992fc7dbc5ce173f341d83..6f113055c854e195617562164b5836b90c377208 100644 --- a/1000K/text/rot_302.txt +++ b/1000K/text/rot_302.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (0.46, 45.01, 78.76) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-3.60, 19.97, 43.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.71, 0.34) - Axis 2: (-0.56, 0.70, 0.43) - Axis 3: (-0.54, 0.08, -0.84) + Axis 1: (-0.75, 0.32, -0.58) + Axis 2: (-0.10, 0.81, 0.58) + Axis 3: (0.65, 0.50, -0.57) Rotation applied: x=15.4°, y=-50.0°, z=-27.9°. diff --git a/1000K/text/rot_303.txt b/1000K/text/rot_303.txt index 74cbf65b96b4d4d48377f6d66e9901fe441e15c3..b70fefa41ab7964e6dbdf141c2f3ca91890c4011 100644 --- a/1000K/text/rot_303.txt +++ b/1000K/text/rot_303.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (24.99, 52.33, -69.76) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (9.29, 24.92, -40.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.46, -0.52) - Axis 2: (-0.62, 0.09, 0.78) - Axis 3: (0.31, -0.89, 0.34) + Axis 1: (0.50, -0.86, -0.02) + Axis 2: (-0.65, -0.39, 0.65) + Axis 3: (0.57, 0.31, 0.76) Rotation applied: x=-172.6°, y=13.8°, z=121.8°. diff --git a/1000K/text/rot_304.txt b/1000K/text/rot_304.txt index 787dabc59371b6aa25a7369a1c35106be739abf1..ba02469beaa192b914967b75fa79816ff4871b4b 100644 --- a/1000K/text/rot_304.txt +++ b/1000K/text/rot_304.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (5.30, -48.11, -76.73) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (2.36, -20.48, -43.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, -0.88, 0.48) - Axis 2: (0.65, 0.38, 0.66) - Axis 3: (0.76, -0.29, -0.58) + Axis 1: (-0.96, 0.15, 0.24) + Axis 2: (0.28, 0.71, 0.64) + Axis 3: (0.07, -0.68, 0.73) Rotation applied: x=-171.0°, y=29.1°, z=-7.0°. diff --git a/1000K/text/rot_305.txt b/1000K/text/rot_305.txt index e4f0f23d584d5c6b524f4685b8cadfb8d89f6cb9..8ff7e69c400a674306a3b0d8f63468f6e250824f 100644 --- a/1000K/text/rot_305.txt +++ b/1000K/text/rot_305.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (11.29, 89.55, 9.11) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (0.81, 47.56, 7.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.00, 0.49) - Axis 2: (0.29, -0.82, 0.50) - Axis 3: (0.40, 0.58, 0.71) + Axis 1: (0.52, 0.20, 0.83) + Axis 2: (0.17, 0.93, -0.33) + Axis 3: (0.84, -0.31, -0.45) Rotation applied: x=-92.8°, y=-58.3°, z=48.6°. diff --git a/1000K/text/rot_306.txt b/1000K/text/rot_306.txt index 0abf3414992b0c13a262788aa3a76448aaa3402d..0bd52293df04f7eb7b75a2d1330048cbf0b7c3a3 100644 --- a/1000K/text/rot_306.txt +++ b/1000K/text/rot_306.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-17.28, 68.40, -57.04) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-4.63, 38.98, -27.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.44, -0.38) - Axis 2: (-0.49, 0.87, 0.05) - Axis 3: (-0.31, -0.22, 0.93) + Axis 1: (-0.44, 0.17, 0.88) + Axis 2: (-0.57, 0.71, -0.42) + Axis 3: (0.69, 0.69, 0.22) Rotation applied: x=-68.4°, y=59.9°, z=10.4°. diff --git a/1000K/text/rot_307.txt b/1000K/text/rot_307.txt index 7167645a445fea50ed8b93c1e2b42e765e121d28..1a77070a87c7a6d721e2fdcad53ece60f9833ba3 100644 --- a/1000K/text/rot_307.txt +++ b/1000K/text/rot_307.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (16.82, 77.86, 43.41) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.56, 38.10, 27.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, -0.55, 0.67) - Axis 2: (-0.42, 0.52, 0.74) - Axis 3: (0.76, 0.65, -0.03) + Axis 1: (-0.84, -0.41, 0.35) + Axis 2: (-0.25, 0.87, 0.44) + Axis 3: (-0.48, 0.28, -0.83) Rotation applied: x=-5.2°, y=5.5°, z=28.0°. diff --git a/1000K/text/rot_308.txt b/1000K/text/rot_308.txt index 0f81a0f2ba036a5ac42d73fa2f2f3c3a37d085c7..be9a768baeb8d6bddf692c2f360f42cf81b46796 100644 --- a/1000K/text/rot_308.txt +++ b/1000K/text/rot_308.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-16.85, 25.72, 85.35) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.28, 8.77, 46.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, -0.82, 0.28) - Axis 2: (0.70, 0.20, -0.69) - Axis 3: (-0.51, -0.54, -0.67) + Axis 1: (-0.72, -0.61, -0.32) + Axis 2: (-0.58, 0.28, 0.76) + Axis 3: (0.38, -0.74, 0.56) Rotation applied: x=23.1°, y=-33.0°, z=34.4°. diff --git a/1000K/text/rot_309.txt b/1000K/text/rot_309.txt index 5b0b10c7c3d0e123a5c7c06ba4839caea49cbefb..11d889056bf9a0d7b63800c4fca93be90e733771 100644 --- a/1000K/text/rot_309.txt +++ b/1000K/text/rot_309.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-79.61, -37.91, 21.32) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.48, -25.21, 11.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.87, -0.02) - Axis 2: (0.75, 0.43, 0.50) - Axis 3: (-0.44, -0.23, 0.87) + Axis 1: (-0.13, 0.00, 0.99) + Axis 2: (0.97, 0.19, 0.12) + Axis 3: (-0.19, 0.98, -0.03) Rotation applied: x=-158.1°, y=-70.9°, z=-133.1°. diff --git a/1000K/text/rot_31.txt b/1000K/text/rot_31.txt index d61e5007691a236746d7ba11bbf659ec60d1f518..ba06c3624f53d794391c946439a4131f318078d5 100644 --- a/1000K/text/rot_31.txt +++ b/1000K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (73.92, -19.19, 48.96) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (37.71, -15.75, 25.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.96, -0.14) - Axis 2: (0.20, -0.19, 0.96) - Axis 3: (0.95, -0.20, -0.24) + Axis 1: (-0.80, 0.07, 0.60) + Axis 2: (0.60, 0.06, 0.80) + Axis 3: (-0.01, -1.00, 0.09) Rotation applied: x=43.6°, y=26.1°, z=-17.4°. diff --git a/1000K/text/rot_310.txt b/1000K/text/rot_310.txt index 53976f9fff5fab606db1c9175ae26cdd7058e0e8..8a26d44a73b03f2cd9bfa5321f580b258107589f 100644 --- a/1000K/text/rot_310.txt +++ b/1000K/text/rot_310.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (68.77, -34.33, -48.20) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (39.91, -16.66, -21.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.22, -0.78) - Axis 2: (-0.70, -0.36, 0.62) - Axis 3: (0.42, -0.91, -0.05) + Axis 1: (0.08, -0.98, 0.17) + Axis 2: (-0.59, 0.09, 0.80) + Axis 3: (0.81, 0.16, 0.57) Rotation applied: x=-90.5°, y=-9.4°, z=-70.1°. diff --git a/1000K/text/rot_311.txt b/1000K/text/rot_311.txt index bd5c01b65bada2bc093219449bf8f5f7555bb711..0a3e0b7daac43d5a14f34051b8b34e42fef0c683 100644 --- a/1000K/text/rot_311.txt +++ b/1000K/text/rot_311.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (23.05, -36.81, -79.65) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (17.31, -20.83, -39.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.27, -0.44) - Axis 2: (0.51, 0.29, -0.81) - Axis 3: (0.09, 0.92, 0.39) + Axis 1: (0.32, 0.95, 0.05) + Axis 2: (0.15, -0.00, -0.99) + Axis 3: (0.93, -0.33, 0.14) Rotation applied: x=-113.8°, y=9.3°, z=-95.2°. diff --git a/1000K/text/rot_312.txt b/1000K/text/rot_312.txt index f2131f51bd0b32a9253c50b4c2a2704668657cbc..dc5bc32eff8cc36ff372ca59450439efbed46325 100644 --- a/1000K/text/rot_312.txt +++ b/1000K/text/rot_312.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (53.15, 34.02, 65.18) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (23.57, 21.09, 36.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.48, 0.33) - Axis 2: (0.54, 0.83, 0.13) - Axis 3: (0.21, -0.28, 0.94) + Axis 1: (0.01, -0.61, 0.79) + Axis 2: (0.81, 0.47, 0.36) + Axis 3: (-0.59, 0.63, 0.50) Rotation applied: x=3.3°, y=-67.4°, z=-90.2°. diff --git a/1000K/text/rot_313.txt b/1000K/text/rot_313.txt index a14f1412d3d57bce2c6edf7ada02f4cffef0dbbe..1fe9bca40af9af2ada54c329e5c2d5f49507ab4d 100644 --- a/1000K/text/rot_313.txt +++ b/1000K/text/rot_313.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-21.13, -80.91, -35.18) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.55, -42.07, -16.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.18, 0.32) - Axis 2: (-0.06, -0.94, 0.34) - Axis 3: (0.36, 0.29, 0.89) + Axis 1: (0.26, -0.10, 0.96) + Axis 2: (-0.10, 0.99, 0.13) + Axis 3: (0.96, 0.13, -0.25) Rotation applied: x=-32.3°, y=63.3°, z=-170.1°. diff --git a/1000K/text/rot_314.txt b/1000K/text/rot_314.txt index 3730510c30758a594a0c810003454ffd74a019da..84b0b656f8a9b084da85abf41dda37cb5b8e2b52 100644 --- a/1000K/text/rot_314.txt +++ b/1000K/text/rot_314.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-2.62, -79.70, -43.25) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.22, -43.38, -19.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.16, 0.48) - Axis 2: (-0.29, 0.94, -0.20) - Axis 3: (-0.42, -0.31, -0.85) + Axis 1: (0.46, -0.10, 0.88) + Axis 2: (-0.36, 0.88, 0.29) + Axis 3: (0.81, 0.46, -0.37) Rotation applied: x=-49.9°, y=54.6°, z=-167.1°. diff --git a/1000K/text/rot_315.txt b/1000K/text/rot_315.txt index 63a59e96f591130230b67f929708c502ae293c45..220e420689a684c3a0469f7e417b2a9b7d64c077 100644 --- a/1000K/text/rot_315.txt +++ b/1000K/text/rot_315.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (57.12, -22.83, 66.68) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (31.18, -6.44, 36.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.98, 0.16) - Axis 2: (0.99, -0.12, 0.09) - Axis 3: (0.11, 0.15, -0.98) + Axis 1: (-0.50, -0.13, 0.85) + Axis 2: (0.79, -0.47, 0.40) + Axis 3: (-0.35, -0.87, -0.34) Rotation applied: x=28.7°, y=-72.9°, z=-179.2°. diff --git a/1000K/text/rot_316.txt b/1000K/text/rot_316.txt index 012625fb461cd1724f4b69fdb8a0f8c200f25c65..50f8244ac593996805004bafa63e5e24c46615a7 100644 --- a/1000K/text/rot_316.txt +++ b/1000K/text/rot_316.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-13.24, 60.33, -66.45) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-12.42, 32.55, -33.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.13, 0.39) - Axis 2: (0.39, 0.01, 0.92) - Axis 3: (-0.12, -0.99, 0.06) + Axis 1: (0.30, 0.91, 0.29) + Axis 2: (-0.02, 0.31, -0.95) + Axis 3: (0.95, -0.28, -0.11) Rotation applied: x=-119.9°, y=-9.6°, z=85.2°. diff --git a/1000K/text/rot_317.txt b/1000K/text/rot_317.txt index 0b2459420f9ad2dc5f8b290f63dc1e7c72e03685..b06b35c0a7016b8af47ed02058eadd40bc3d2d22 100644 --- a/1000K/text/rot_317.txt +++ b/1000K/text/rot_317.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (5.31, 32.84, -84.40) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (8.44, 18.31, -43.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.10, -0.17) - Axis 2: (0.02, -0.90, 0.43) - Axis 3: (-0.20, 0.41, 0.89) + Axis 1: (-0.15, 0.75, 0.65) + Axis 2: (-0.25, 0.61, -0.75) + Axis 3: (0.96, 0.27, -0.10) Rotation applied: x=-118.4°, y=49.5°, z=-61.5°. diff --git a/1000K/text/rot_318.txt b/1000K/text/rot_318.txt index 732e34224bd2a57d8b007385778d248a0cc7104e..0244070750528a7d616b4854c3294559eb9dc225 100644 --- a/1000K/text/rot_318.txt +++ b/1000K/text/rot_318.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-34.12, 46.41, 70.09) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-22.89, 25.29, 33.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.07, -0.53) - Axis 2: (-0.09, 0.96, 0.25) - Axis 3: (0.53, 0.26, -0.81) + Axis 1: (0.42, 0.63, -0.66) + Axis 2: (0.01, -0.73, -0.69) + Axis 3: (0.91, -0.28, 0.31) Rotation applied: x=94.4°, y=-42.1°, z=-143.7°. diff --git a/1000K/text/rot_319.txt b/1000K/text/rot_319.txt index 0f9c02ac7466cb6c8c89368489676d7632a47d6f..8068b45dff84cc6f3213fa61b4eb020742b2cbe3 100644 --- a/1000K/text/rot_319.txt +++ b/1000K/text/rot_319.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (40.34, -21.99, -78.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (16.15, -13.21, -43.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.21, -0.34) - Axis 2: (-0.35, 0.84, 0.42) - Axis 3: (-0.19, -0.50, 0.84) + Axis 1: (-0.08, -0.81, 0.59) + Axis 2: (-0.66, 0.48, 0.57) + Axis 3: (0.74, 0.35, 0.57) Rotation applied: x=-165.2°, y=50.7°, z=89.0°. diff --git a/1000K/text/rot_32.txt b/1000K/text/rot_32.txt index 0e845ed54ac3a3a79e4e0f34313662e48c26727f..4476f6e72ebde7c69e523b38b0645ae70eb65436 100644 --- a/1000K/text/rot_32.txt +++ b/1000K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-25.64, -76.40, 41.67) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-17.55, -37.31, 24.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.71, -0.55, -0.43) - Axis 2: (0.19, -0.44, 0.88) - Axis 3: (-0.67, -0.71, -0.21) + Axis 1: (-0.66, -0.49, -0.56) + Axis 2: (0.14, -0.82, 0.55) + Axis 3: (0.74, -0.29, -0.61) Rotation applied: x=7.9°, y=19.4°, z=-145.4°. diff --git a/1000K/text/rot_320.txt b/1000K/text/rot_320.txt index f10224641a51bc81c0c2d6767daa15df23af2db0..4e96b7b05d0559ff80c1eb18b3e76659ad32276d 100644 --- a/1000K/text/rot_320.txt +++ b/1000K/text/rot_320.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-40.24, 37.21, -72.29) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.90, 23.45, -38.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.60, 0.06) - Axis 2: (-0.60, 0.78, -0.17) - Axis 3: (-0.06, 0.17, 0.98) + Axis 1: (-0.26, 0.49, 0.83) + Axis 2: (-0.75, 0.43, -0.49) + Axis 3: (0.60, 0.75, -0.26) Rotation applied: x=-133.4°, y=68.4°, z=-42.5°. diff --git a/1000K/text/rot_321.txt b/1000K/text/rot_321.txt index 5acab1f06a6a7a6c5763fda7c9565efce8a3cf3b..5eeab6e40c1a40361907d5cdb4c6e08375e1714d 100644 --- a/1000K/text/rot_321.txt +++ b/1000K/text/rot_321.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-7.13, 65.85, 61.99) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (1.89, 35.80, 32.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.18, 0.17) - Axis 2: (0.16, 0.09, 0.98) - Axis 3: (-0.19, 0.98, -0.05) + Axis 1: (0.28, -0.85, 0.44) + Axis 2: (-0.23, 0.38, 0.89) + Axis 3: (0.93, 0.36, 0.09) Rotation applied: x=46.6°, y=15.7°, z=96.4°. diff --git a/1000K/text/rot_322.txt b/1000K/text/rot_322.txt index 7fe7f4505598eb08bfd99b8b10425d5d89822e42..30ba80efbcb489cac6fdd9bed8d81c1c54890006 100644 --- a/1000K/text/rot_322.txt +++ b/1000K/text/rot_322.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-39.38, -9.31, -81.20) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-21.81, -10.47, -41.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.94, -0.28) - Axis 2: (0.28, -0.33, -0.90) - Axis 3: (0.94, -0.11, 0.33) + Axis 1: (-0.96, 0.27, 0.05) + Axis 2: (0.04, -0.05, 1.00) + Axis 3: (0.27, 0.96, 0.03) Rotation applied: x=-124.9°, y=6.0°, z=176.5°. diff --git a/1000K/text/rot_323.txt b/1000K/text/rot_323.txt index 2498cc3b192d9b2d7f14df0342e79856788d339b..6081c1d372b98f154e92ce0d7f4ef41e56ef2375 100644 --- a/1000K/text/rot_323.txt +++ b/1000K/text/rot_323.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-79.45, -4.25, -43.59) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.85, 1.40, -26.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.59, 0.69) - Axis 2: (-0.83, 0.55, -0.04) - Axis 3: (0.36, 0.59, 0.72) + Axis 1: (0.01, 0.79, 0.61) + Axis 2: (0.99, -0.08, 0.08) + Axis 3: (0.12, 0.61, -0.78) Rotation applied: x=144.8°, y=50.8°, z=-102.2°. diff --git a/1000K/text/rot_324.txt b/1000K/text/rot_324.txt index 3e69a0d0fd2785c71cc47fb8e95b23db29ee90a6..8e4a80322789561c0794c50867b989cc3441f719 100644 --- a/1000K/text/rot_324.txt +++ b/1000K/text/rot_324.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (41.27, 15.04, 79.38) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (17.46, 5.17, 44.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.74, 0.53, -0.41) - Axis 2: (-0.07, 0.67, 0.74) - Axis 3: (0.67, -0.51, 0.54) + Axis 1: (-0.67, 0.72, -0.18) + Axis 2: (0.41, 0.57, 0.71) + Axis 3: (0.61, 0.41, -0.68) Rotation applied: x=14.2°, y=-25.0°, z=-50.2°. diff --git a/1000K/text/rot_325.txt b/1000K/text/rot_325.txt index c5a3d269ff5e2f6221fd4b66ebb36fcd11978691..a22c32a55fabc9c970f1376772f04f1395ceddca 100644 --- a/1000K/text/rot_325.txt +++ b/1000K/text/rot_325.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (9.54, -84.15, -32.52) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (3.89, -46.49, -11.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.32, 0.91) - Axis 2: (-0.73, 0.68, 0.03) - Axis 3: (0.63, 0.66, 0.40) + Axis 1: (-0.86, -0.31, -0.40) + Axis 2: (-0.48, 0.74, 0.46) + Axis 3: (-0.15, -0.59, 0.79) Rotation applied: x=-58.7°, y=16.2°, z=-145.7°. diff --git a/1000K/text/rot_326.txt b/1000K/text/rot_326.txt index 4c7db60722993da3aefb300e2ec39da1bfaf26e7..f9328040865cc2c6f5d71dcb526091936a6794f0 100644 --- a/1000K/text/rot_326.txt +++ b/1000K/text/rot_326.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-31.96, -16.51, 83.28) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-11.50, -8.14, 46.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.16, -0.32) - Axis 2: (-0.07, -0.80, 0.60) - Axis 3: (-0.35, 0.58, 0.73) + Axis 1: (0.34, -0.85, -0.41) + Axis 2: (-0.48, -0.53, 0.70) + Axis 3: (0.81, 0.03, 0.59) Rotation applied: x=19.3°, y=-38.9°, z=106.5°. diff --git a/1000K/text/rot_327.txt b/1000K/text/rot_327.txt index c23f010c4c046cb671a6f8ed67ad8db7f33e54df..9ddd86ad71d3369ee4b90c62c438a23f678aa899 100644 --- a/1000K/text/rot_327.txt +++ b/1000K/text/rot_327.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (74.39, -29.27, 42.89) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (42.50, -12.73, 18.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, 0.53, -0.67) - Axis 2: (0.64, -0.76, -0.10) - Axis 3: (0.57, 0.38, 0.73) + Axis 1: (0.24, 0.63, 0.74) + Axis 2: (-0.61, 0.69, -0.39) + Axis 3: (0.76, 0.36, -0.55) Rotation applied: x=124.5°, y=-40.9°, z=50.3°. diff --git a/1000K/text/rot_328.txt b/1000K/text/rot_328.txt index e61487852e8b87e7e4e7298f859a04ac0bd2306f..c2bf539ef227cb6e90a4184b42e8184725240610 100644 --- a/1000K/text/rot_328.txt +++ b/1000K/text/rot_328.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-25.45, -83.65, -24.18) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-18.67, -43.11, -10.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.24, 0.35) - Axis 2: (-0.07, -0.89, 0.45) - Axis 3: (0.42, 0.38, 0.82) + Axis 1: (0.32, 0.00, 0.95) + Axis 2: (-0.07, 1.00, 0.02) + Axis 3: (0.95, 0.07, -0.32) Rotation applied: x=-20.9°, y=58.2°, z=-161.9°. diff --git a/1000K/text/rot_329.txt b/1000K/text/rot_329.txt index faa422fe8eaaf972a62071179cc1afc24fc3cbd4..a44b13f4c17472a4026e9af259b5cf214f31fda1 100644 --- a/1000K/text/rot_329.txt +++ b/1000K/text/rot_329.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (86.40, -27.60, 1.81) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (44.00, -19.09, 4.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.79, 0.51) - Axis 2: (0.77, 0.08, 0.63) - Axis 3: (0.54, -0.60, -0.59) + Axis 1: (-0.20, 0.55, 0.81) + Axis 2: (0.98, 0.10, 0.18) + Axis 3: (-0.02, -0.83, 0.56) Rotation applied: x=-11.6°, y=39.5°, z=-64.2°. diff --git a/1000K/text/rot_33.txt b/1000K/text/rot_33.txt index 18ec2d87a196bd4c59a37ef9b3a14a263cec98ae..31a26321a2b8ac67b2214463ae648b1b8e633e78 100644 --- a/1000K/text/rot_33.txt +++ b/1000K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-67.68, 7.25, 59.97) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-38.68, -0.15, 28.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.73, -0.52) - Axis 2: (-0.87, 0.50, 0.06) - Axis 3: (-0.22, -0.47, 0.86) + Axis 1: (0.17, -0.60, 0.78) + Axis 2: (-0.70, 0.49, 0.52) + Axis 3: (0.70, 0.63, 0.34) Rotation applied: x=107.7°, y=-49.5°, z=-98.0°. diff --git a/1000K/text/rot_330.txt b/1000K/text/rot_330.txt index 11db627553c729596793b305d7bdd94530f0d411..7b274eb4feffa4a683cba65daef606db52e763d0 100644 --- a/1000K/text/rot_330.txt +++ b/1000K/text/rot_330.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (56.30, -50.65, -49.94) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (32.28, -28.53, -21.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.32, -0.87) - Axis 2: (0.93, 0.10, -0.37) - Axis 3: (0.03, 0.94, 0.34) + Axis 1: (0.42, 0.89, 0.20) + Axis 2: (0.68, -0.16, -0.72) + Axis 3: (0.60, -0.44, 0.67) Rotation applied: x=-77.5°, y=8.8°, z=-100.2°. diff --git a/1000K/text/rot_331.txt b/1000K/text/rot_331.txt index 1e61f8df28bb695a02cde1d1c9336d7d98d31775..cac0c23ba9025eff5dfa8326381c552c11015705 100644 --- a/1000K/text/rot_331.txt +++ b/1000K/text/rot_331.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (63.59, -14.48, -63.06) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (36.60, -10.67, -29.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.56, -0.69) - Axis 2: (0.87, 0.42, -0.25) - Axis 3: (-0.14, 0.72, 0.68) + Axis 1: (0.24, 0.80, 0.55) + Axis 2: (0.67, 0.27, -0.69) + Axis 3: (0.70, -0.54, 0.47) Rotation applied: x=-79.0°, y=32.1°, z=-88.7°. diff --git a/1000K/text/rot_332.txt b/1000K/text/rot_332.txt index 0150f10d1020ac5eb773cf7a4d69604dd4f6e28c..f97d63fe9e7e352e1fe835ba70eaff70dff08ebf 100644 --- a/1000K/text/rot_332.txt +++ b/1000K/text/rot_332.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (48.77, 41.06, -64.55) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (28.20, 16.59, -35.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.91, 0.22) - Axis 2: (0.92, 0.38, -0.08) - Axis 3: (0.15, -0.17, 0.97) + Axis 1: (-0.52, 0.05, -0.85) + Axis 2: (0.64, 0.68, -0.36) + Axis 3: (-0.56, 0.73, 0.39) Rotation applied: x=-163.6°, y=73.1°, z=-177.4°. diff --git a/1000K/text/rot_333.txt b/1000K/text/rot_333.txt index b61a360e9912e8e2fd8736c5461da73fff14928e..f22cf80b9115f13405e1a6693c5fb6a5ddd60bb3 100644 --- a/1000K/text/rot_333.txt +++ b/1000K/text/rot_333.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-89.22, 8.05, -14.29) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-48.00, 3.24, -1.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.13, 0.99) - Axis 2: (0.76, 0.62, 0.16) - Axis 3: (-0.64, 0.77, 0.03) + Axis 1: (-0.27, 0.96, 0.05) + Axis 2: (0.87, 0.22, 0.44) + Axis 3: (0.41, 0.16, -0.90) Rotation applied: x=-60.8°, y=-10.2°, z=119.0°. diff --git a/1000K/text/rot_334.txt b/1000K/text/rot_334.txt index b13daf23c82739b922064d6ab376d924a4394fbf..53f392a18df8f13f06b16cf791eca84ff50ffab2 100644 --- a/1000K/text/rot_334.txt +++ b/1000K/text/rot_334.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (73.74, 51.92, -9.81) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (37.42, 28.35, -10.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.18, -0.93) - Axis 2: (0.93, -0.12, -0.35) - Axis 3: (0.18, 0.98, 0.13) + Axis 1: (-0.20, 0.93, 0.30) + Axis 2: (0.98, 0.20, 0.03) + Axis 3: (0.03, -0.30, 0.95) Rotation applied: x=146.7°, y=-4.8°, z=93.0°. diff --git a/1000K/text/rot_335.txt b/1000K/text/rot_335.txt index cf7d4624e4902546bdc95a042fba428dde1ecfed..1098d4681ce16fe7965f8449b23993b6022c3073 100644 --- a/1000K/text/rot_335.txt +++ b/1000K/text/rot_335.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-76.38, 45.47, -18.13) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-40.08, 22.05, -15.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.40, 0.91) - Axis 2: (-0.23, 0.88, -0.40) - Axis 3: (0.97, 0.24, -0.05) + Axis 1: (-0.80, -0.55, 0.25) + Axis 2: (-0.58, 0.81, -0.05) + Axis 3: (0.17, 0.18, 0.97) Rotation applied: x=150.7°, y=-1.2°, z=-153.0°. diff --git a/1000K/text/rot_336.txt b/1000K/text/rot_336.txt index 72ab5f8fbccecd38032b4b4dcb10e727cf60e1e9..337bd2ad6e8068aeba7a4947632964ff0de1b8c7 100644 --- a/1000K/text/rot_336.txt +++ b/1000K/text/rot_336.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-1.21, -90.71, -0.35) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (3.45, -47.83, -4.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.05, 0.67) - Axis 2: (0.44, 0.71, 0.55) - Axis 3: (-0.51, 0.70, -0.51) + Axis 1: (-0.61, 0.35, -0.71) + Axis 2: (0.43, 0.90, 0.08) + Axis 3: (0.67, -0.25, -0.70) Rotation applied: x=158.7°, y=-31.7°, z=-38.4°. diff --git a/1000K/text/rot_337.txt b/1000K/text/rot_337.txt index 931c1c28073603ded804de9ddd23d46d0405a3f9..5b26816305cbc01da0895844327207bf414d9581 100644 --- a/1000K/text/rot_337.txt +++ b/1000K/text/rot_337.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (7.99, -49.53, 75.59) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-1.32, -27.73, 39.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.29, -0.16) - Axis 2: (-0.21, 0.12, 0.97) - Axis 3: (-0.26, 0.95, -0.18) + Axis 1: (-0.36, 0.91, 0.22) + Axis 2: (-0.21, 0.15, -0.97) + Axis 3: (0.91, 0.40, -0.13) Rotation applied: x=47.4°, y=2.3°, z=-79.3°. diff --git a/1000K/text/rot_338.txt b/1000K/text/rot_338.txt index 2c9cbec10fcfc9573ca7ee311ef353b2a20d2a84..2dcb605b13e8847858df05c9b3022973211421a6 100644 --- a/1000K/text/rot_338.txt +++ b/1000K/text/rot_338.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (2.35, -70.37, 57.21) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (6.34, -38.69, 27.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.20, 0.38) - Axis 2: (-0.23, -0.97, -0.04) - Axis 3: (0.36, -0.13, 0.92) + Axis 1: (0.39, 0.28, 0.88) + Axis 2: (0.35, 0.84, -0.42) + Axis 3: (0.85, -0.47, -0.22) Rotation applied: x=111.3°, y=-59.5°, z=5.6°. diff --git a/1000K/text/rot_339.txt b/1000K/text/rot_339.txt index a61ab6e9cb7e495a9bd3ef764297ffa1551754fe..8ad387f1d53d083ca01587e1a519bc401122d4de 100644 --- a/1000K/text/rot_339.txt +++ b/1000K/text/rot_339.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (65.88, 24.26, 57.46) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (32.13, 9.79, 34.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.58, 0.67) - Axis 2: (0.13, 0.71, 0.69) - Axis 3: (0.88, -0.41, 0.25) + Axis 1: (-0.77, 0.63, 0.08) + Axis 2: (0.58, 0.65, 0.49) + Axis 3: (-0.26, -0.42, 0.87) Rotation applied: x=-3.9°, y=-10.8°, z=-38.0°. diff --git a/1000K/text/rot_34.txt b/1000K/text/rot_34.txt index b6c8e64039b597e2a173b602d0e12863f587df14..2413f707d378ae35e0aa183453cfad14b99db9a2 100644 --- a/1000K/text/rot_34.txt +++ b/1000K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-45.06, 78.13, 9.79) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-22.81, 40.99, 10.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.06, -0.97) - Axis 2: (0.93, -0.27, -0.24) - Axis 3: (-0.28, -0.96, 0.01) + Axis 1: (-0.62, -0.77, 0.15) + Axis 2: (-0.79, 0.61, -0.09) + Axis 3: (0.02, 0.18, 0.98) Rotation applied: x=-38.2°, y=-3.1°, z=61.1°. diff --git a/1000K/text/rot_340.txt b/1000K/text/rot_340.txt index c37736667136237577533c8d2b0589df991f02be..7a8c7a52a4f446781688c657bd19a050272e26ca 100644 --- a/1000K/text/rot_340.txt +++ b/1000K/text/rot_340.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-51.97, 38.85, 63.40) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-22.67, 21.63, 36.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.22, -0.47) - Axis 2: (-0.41, -0.28, 0.87) - Axis 3: (-0.32, 0.93, 0.15) + Axis 1: (0.17, -0.96, 0.23) + Axis 2: (-0.74, 0.03, 0.67) + Axis 3: (0.65, 0.29, 0.71) Rotation applied: x=9.8°, y=-1.4°, z=97.7°. diff --git a/1000K/text/rot_341.txt b/1000K/text/rot_341.txt index b5a480182af2d749cf2e88aaed4d13745f6229b8..5dae86f7c871b832759b85b988e417856044aac8 100644 --- a/1000K/text/rot_341.txt +++ b/1000K/text/rot_341.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-40.67, 73.91, -33.35) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-23.33, 35.86, -22.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.59, 0.73) - Axis 2: (0.22, 0.70, -0.68) - Axis 3: (0.91, -0.39, -0.11) + Axis 1: (-0.91, 0.10, 0.40) + Axis 2: (0.04, -0.94, 0.33) + Axis 3: (0.42, 0.31, 0.85) Rotation applied: x=168.6°, y=-9.1°, z=170.0°. diff --git a/1000K/text/rot_342.txt b/1000K/text/rot_342.txt index 154b1ece63834c4ae50e8618019fb156a6b48d0c..321737d142539e49df1f57d5d8508ce07e60bfe7 100644 --- a/1000K/text/rot_342.txt +++ b/1000K/text/rot_342.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (20.28, 1.64, -88.41) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (6.70, -3.21, -47.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.66, -0.12) - Axis 2: (-0.58, 0.53, 0.62) - Axis 3: (0.35, -0.52, 0.78) + Axis 1: (0.52, -0.72, 0.46) + Axis 2: (-0.61, 0.07, 0.79) + Axis 3: (0.60, 0.69, 0.40) Rotation applied: x=-145.1°, y=40.2°, z=135.1°. diff --git a/1000K/text/rot_343.txt b/1000K/text/rot_343.txt index a5ab385df2676cdfd82d1bbb2cad245cd69dbe39..221bf4d901d0e8658df9a3138448745af1e49f24 100644 --- a/1000K/text/rot_343.txt +++ b/1000K/text/rot_343.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (84.47, -32.79, 4.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (46.17, -13.54, -1.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.70, 0.67) - Axis 2: (-0.54, 0.67, 0.51) - Axis 3: (0.80, 0.24, 0.54) + Axis 1: (-0.51, -0.46, -0.73) + Axis 2: (-0.70, 0.72, 0.04) + Axis 3: (-0.51, -0.53, 0.68) Rotation applied: x=155.8°, y=-33.5°, z=32.7°. diff --git a/1000K/text/rot_344.txt b/1000K/text/rot_344.txt index 814801c4b2a851e0e48b1e1166d858a51b55b88f..64390cb97733ff80869f987003e79aee34046da0 100644 --- a/1000K/text/rot_344.txt +++ b/1000K/text/rot_344.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-81.31, 34.02, 21.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-45.36, 13.06, 9.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.88, -0.28) - Axis 2: (0.74, -0.47, 0.49) - Axis 3: (0.56, 0.03, -0.83) + Axis 1: (-0.20, -0.17, 0.96) + Axis 2: (-0.74, 0.68, -0.03) + Axis 3: (0.65, 0.72, 0.26) Rotation applied: x=166.8°, y=-60.3°, z=-153.3°. diff --git a/1000K/text/rot_345.txt b/1000K/text/rot_345.txt index 39a2ec934c83c9acda5e017ea1a3ec204f6609bf..bd7bfe6954def4247c19469b71c2faa8ccea5212 100644 --- a/1000K/text/rot_345.txt +++ b/1000K/text/rot_345.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (33.58, 84.28, 0.38) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (12.60, 46.42, 2.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.28, 0.37) - Axis 2: (0.01, -0.78, 0.62) - Axis 3: (0.47, 0.55, 0.69) + Axis 1: (0.47, 0.18, 0.86) + Axis 2: (0.44, 0.80, -0.40) + Axis 3: (0.77, -0.57, -0.30) Rotation applied: x=-111.5°, y=-57.1°, z=49.5°. diff --git a/1000K/text/rot_346.txt b/1000K/text/rot_346.txt index ae8470111681fc53804976dddac5a340578dfded..5ee6d1cb25b5a05f2e74d9aa1f2adfc9aad29a27 100644 --- a/1000K/text/rot_346.txt +++ b/1000K/text/rot_346.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-29.73, 84.29, 15.53) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-18.58, 42.53, 12.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.37, 0.82) - Axis 2: (0.83, -0.52, 0.21) - Axis 3: (-0.35, -0.77, -0.54) + Axis 1: (-0.67, -0.51, -0.54) + Axis 2: (0.46, -0.86, 0.24) + Axis 3: (-0.58, -0.09, 0.81) Rotation applied: x=-59.0°, y=-41.3°, z=52.6°. diff --git a/1000K/text/rot_347.txt b/1000K/text/rot_347.txt index 6958de44ab30afad689b9fe5cbb34034edbfd2ce..537abc53156eff9ab746530de928b849435a3be3 100644 --- a/1000K/text/rot_347.txt +++ b/1000K/text/rot_347.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (67.40, 59.78, -10.66) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (32.33, 35.55, -2.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, -0.64, -0.51) - Axis 2: (-0.23, -0.72, 0.65) - Axis 3: (0.79, 0.26, 0.56) + Axis 1: (-0.65, 0.08, -0.75) + Axis 2: (-0.67, -0.53, 0.52) + Axis 3: (0.35, -0.85, -0.40) Rotation applied: x=-103.0°, y=-47.4°, z=15.6°. diff --git a/1000K/text/rot_348.txt b/1000K/text/rot_348.txt index f75a2aa779306dd29ffed408ff0f5c8ae62f0be9..125807899973b0c5b3014746126a88eb42348634 100644 --- a/1000K/text/rot_348.txt +++ b/1000K/text/rot_348.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-85.63, 16.12, -25.26) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-46.54, 3.06, -11.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.93, 0.31) - Axis 2: (0.55, 0.15, 0.82) - Axis 3: (0.81, -0.33, -0.48) + Axis 1: (-0.51, 0.40, 0.76) + Axis 2: (0.72, -0.28, 0.63) + Axis 3: (-0.47, -0.87, 0.15) Rotation applied: x=-124.0°, y=-42.1°, z=160.8°. diff --git a/1000K/text/rot_349.txt b/1000K/text/rot_349.txt index c6f28f96d8cbc6a17d017d67bdc76967feac074e..38cf13a434566ade02a15bdae53e469e22619eab 100644 --- a/1000K/text/rot_349.txt +++ b/1000K/text/rot_349.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-21.72, 28.22, -83.44) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.55, 16.73, -42.00) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.35, 0.41) - Axis 2: (0.52, 0.36, 0.77) - Axis 3: (-0.12, -0.86, 0.49) + Axis 1: (-0.36, -0.92, 0.15) + Axis 2: (0.15, 0.11, 0.98) + Axis 3: (0.92, -0.38, -0.10) Rotation applied: x=-114.6°, y=15.9°, z=82.5°. diff --git a/1000K/text/rot_35.txt b/1000K/text/rot_35.txt index 767d6b97916332f5b5ec53ec0878886b4d8789f1..500d24895d76bc8259436ade3f81f351abc78c44 100644 --- a/1000K/text/rot_35.txt +++ b/1000K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-56.76, -66.19, -25.06) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-34.31, -31.12, -13.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.70, -0.02) - Axis 2: (0.63, 0.62, -0.46) - Axis 3: (0.31, 0.34, 0.89) + Axis 1: (0.00, 0.09, 1.00) + Axis 2: (0.45, 0.89, -0.08) + Axis 3: (0.89, -0.44, 0.04) Rotation applied: x=19.8°, y=73.3°, z=-154.1°. diff --git a/1000K/text/rot_350.txt b/1000K/text/rot_350.txt index e7a97a22a603aa25f29cc228f4694136f8b90a3b..8e12879e49bbf346920121cfc025fef69bac436a 100644 --- a/1000K/text/rot_350.txt +++ b/1000K/text/rot_350.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-63.98, 11.21, -63.33) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-36.35, 9.81, -30.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.70, 0.60) - Axis 2: (0.92, 0.36, 0.17) - Axis 3: (0.09, -0.61, 0.78) + Axis 1: (-0.30, -0.67, 0.67) + Axis 2: (0.72, 0.30, 0.62) + Axis 3: (0.62, -0.67, -0.40) Rotation applied: x=-77.3°, y=41.1°, z=86.3°. diff --git a/1000K/text/rot_351.txt b/1000K/text/rot_351.txt index cb350d4e8292edf2c8b3313c0495b97424474816..9180b23b36b67d5547a37fd27cabeb715dbe5995 100644 --- a/1000K/text/rot_351.txt +++ b/1000K/text/rot_351.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-59.97, -1.66, 68.05) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-29.61, -6.06, 37.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.87, -0.27) - Axis 2: (0.91, 0.39, -0.15) - Axis 3: (0.03, 0.30, 0.95) + Axis 1: (-0.37, -0.47, -0.80) + Axis 2: (-0.91, 0.04, 0.40) + Axis 3: (0.16, -0.88, 0.45) Rotation applied: x=13.4°, y=-67.9°, z=46.4°. diff --git a/1000K/text/rot_352.txt b/1000K/text/rot_352.txt index 6c91906cf929de1956331216b513a6143206dfa1..4a4ade4982adeb46f2d6e47fb54c2263ecbf57f1 100644 --- a/1000K/text/rot_352.txt +++ b/1000K/text/rot_352.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-54.27, -2.99, -72.63) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-29.73, 4.06, -37.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.99, 0.12) - Axis 2: (0.98, 0.10, 0.16) - Axis 3: (0.15, 0.14, -0.98) + Axis 1: (-0.54, -0.13, 0.83) + Axis 2: (-0.77, -0.34, -0.54) + Axis 3: (-0.35, 0.93, -0.09) Rotation applied: x=-109.0°, y=64.7°, z=39.6°. diff --git a/1000K/text/rot_353.txt b/1000K/text/rot_353.txt index 197f7cd5bf886c80974d91661a4ac8a320ce9f4c..32a8f43494506dc9b569dbd63c09e309f736e407 100644 --- a/1000K/text/rot_353.txt +++ b/1000K/text/rot_353.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (37.37, -82.56, -4.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (16.74, -45.07, 2.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.23, 0.78) - Axis 2: (0.77, -0.46, 0.43) - Axis 3: (-0.26, -0.85, -0.45) + Axis 1: (-0.53, -0.58, -0.62) + Axis 2: (-0.76, 0.65, 0.03) + Axis 3: (-0.38, -0.48, 0.79) Rotation applied: x=-30.4°, y=25.4°, z=-122.1°. diff --git a/1000K/text/rot_354.txt b/1000K/text/rot_354.txt index a6206d46996f972da681c58728d39e21e269db0d..f4c47ad1c1361dc8d7a40f69057ee2f5b036ef75 100644 --- a/1000K/text/rot_354.txt +++ b/1000K/text/rot_354.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-8.88, -55.93, -70.87) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-0.25, -26.83, -39.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.46, 0.38) - Axis 2: (0.45, -0.03, 0.89) - Axis 3: (-0.40, 0.89, 0.23) + Axis 1: (-0.51, 0.85, -0.17) + Axis 2: (-0.49, -0.44, -0.75) + Axis 3: (0.71, 0.30, -0.64) Rotation applied: x=-164.0°, y=5.1°, z=-55.2°. diff --git a/1000K/text/rot_355.txt b/1000K/text/rot_355.txt index 05ed65c996f71c0293b1a1611b8ff6a2177a6a1a..b7d2337e2538f433cd666728f659e7c5e0551130 100644 --- a/1000K/text/rot_355.txt +++ b/1000K/text/rot_355.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (61.56, -59.19, -30.62) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (29.10, -32.27, -20.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.11, -0.80) - Axis 2: (0.13, -0.99, 0.04) - Axis 3: (0.80, 0.08, -0.60) + Axis 1: (-0.70, -0.48, 0.53) + Axis 2: (-0.59, 0.80, -0.06) + Axis 3: (0.40, 0.35, 0.85) Rotation applied: x=134.9°, y=43.1°, z=21.4°. diff --git a/1000K/text/rot_356.txt b/1000K/text/rot_356.txt index 992b90f3103ea1d0daabb1f55758fd30e2101f8d..0a22751a53dd39492d66a1dd18c5750594c4d0ff 100644 --- a/1000K/text/rot_356.txt +++ b/1000K/text/rot_356.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-30.30, 85.24, -6.82) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-20.06, 43.16, -7.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.37, -0.59) - Axis 2: (-0.13, -0.76, 0.63) - Axis 3: (-0.68, 0.53, 0.50) + Axis 1: (-0.65, 0.19, 0.74) + Axis 2: (0.08, 0.98, -0.19) + Axis 3: (0.76, 0.06, 0.65) Rotation applied: x=166.4°, y=-33.1°, z=157.6°. diff --git a/1000K/text/rot_357.txt b/1000K/text/rot_357.txt index 128d40f1776cf264d5cb48e8f3258153aa61ea24..f45331e41fb908712da2d4179a1d489bd2b8f6ac 100644 --- a/1000K/text/rot_357.txt +++ b/1000K/text/rot_357.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-32.90, 40.95, 73.97) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-22.64, 21.45, 36.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.10, -0.42) - Axis 2: (-0.23, 0.94, 0.27) - Axis 3: (0.37, 0.34, -0.87) + Axis 1: (0.21, 0.68, -0.70) + Axis 2: (0.05, -0.73, -0.68) + Axis 3: (0.98, -0.10, 0.19) Rotation applied: x=87.8°, y=-47.7°, z=-128.6°. diff --git a/1000K/text/rot_358.txt b/1000K/text/rot_358.txt index e0275546dd003977dfeaf3a171b2604be2bda54c..98b82b455d1f77a9616d6778529e25d1d45ec876 100644 --- a/1000K/text/rot_358.txt +++ b/1000K/text/rot_358.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-15.11, -12.90, 88.52) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-4.44, -11.38, 46.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.75, 0.06) - Axis 2: (0.60, 0.57, -0.55) - Axis 3: (0.45, 0.33, 0.83) + Axis 1: (-0.63, -0.56, -0.54) + Axis 2: (0.57, 0.15, -0.81) + Axis 3: (-0.54, 0.81, -0.23) Rotation applied: x=49.4°, y=-43.6°, z=28.6°. diff --git a/1000K/text/rot_359.txt b/1000K/text/rot_359.txt index d25a0594793ba6acf7806309c68bc5ae0efed77d..deab05d7ced8610bbc331bef6a27be9b4229af17 100644 --- a/1000K/text/rot_359.txt +++ b/1000K/text/rot_359.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (81.13, -11.68, 38.88) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (41.26, -11.55, 21.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.94, 0.18) - Axis 2: (0.37, 0.06, 0.93) - Axis 3: (0.88, -0.34, -0.33) + Axis 1: (-0.67, 0.29, 0.68) + Axis 2: (0.74, 0.22, 0.63) + Axis 3: (-0.03, -0.93, 0.37) Rotation applied: x=22.2°, y=29.2°, z=-31.0°. diff --git a/1000K/text/rot_36.txt b/1000K/text/rot_36.txt index 1948c296c3e9f0cee60566c10b517b0822aa04f3..6277f961f9c7618d0ba916a5f5512781b1287421 100644 --- a/1000K/text/rot_36.txt +++ b/1000K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-56.41, -45.64, 54.46) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-31.38, -27.32, 24.22) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, -0.57, -0.80) - Axis 2: (-0.97, 0.04, 0.23) - Axis 3: (0.10, -0.82, 0.56) + Axis 1: (-0.49, 0.74, -0.46) + Axis 2: (0.75, 0.09, -0.65) + Axis 3: (0.44, 0.66, 0.60) Rotation applied: x=106.5°, y=-24.0°, z=-73.1°. diff --git a/1000K/text/rot_360.txt b/1000K/text/rot_360.txt index e5a7a026fd32d84dcfe659712bb2b32934733248..48650c606c063ba28d5234b31d1774986b0d36fe 100644 --- a/1000K/text/rot_360.txt +++ b/1000K/text/rot_360.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (38.67, -56.26, 59.75) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.33, -32.40, 32.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.47, 0.03) - Axis 2: (0.07, -0.06, 1.00) - Axis 3: (-0.47, 0.88, 0.08) + Axis 1: (-0.44, 0.76, 0.48) + Axis 2: (-0.51, 0.23, -0.83) + Axis 3: (0.74, 0.61, -0.28) Rotation applied: x=34.2°, y=16.1°, z=-69.5°. diff --git a/1000K/text/rot_361.txt b/1000K/text/rot_361.txt index d80e1430c4ea65c8926961b739d4898a1bc4dc2b..386f10022e3437b329216c07a81aaa74e6eaa9b0 100644 --- a/1000K/text/rot_361.txt +++ b/1000K/text/rot_361.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (88.59, -12.19, 15.29) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (47.06, -1.03, 10.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, 0.92, 0.39) - Axis 2: (0.85, 0.21, -0.48) - Axis 3: (-0.53, 0.33, -0.78) + Axis 1: (0.14, -0.43, 0.89) + Axis 2: (0.94, -0.23, -0.25) + Axis 3: (0.31, 0.88, 0.37) Rotation applied: x=-99.3°, y=-64.8°, z=-37.1°. diff --git a/1000K/text/rot_362.txt b/1000K/text/rot_362.txt index 2eb7f28a954bf92af507ca5defc9903a7b145424..e93e0a687399ed3a6776360aaea26b3d0940f45d 100644 --- a/1000K/text/rot_362.txt +++ b/1000K/text/rot_362.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (18.83, -63.25, 62.25) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.24, -33.91, 30.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.02, 0.39) - Axis 2: (-0.00, -1.00, 0.04) - Axis 3: (0.39, 0.03, 0.92) + Axis 1: (0.32, 0.43, 0.84) + Axis 2: (0.15, 0.86, -0.49) + Axis 3: (0.94, -0.28, -0.21) Rotation applied: x=103.6°, y=-57.4°, z=25.4°. diff --git a/1000K/text/rot_363.txt b/1000K/text/rot_363.txt index da8789a01c7e6428340c29ea079ed988a619e1d1..1a5be5ba6acf06f2a95ddb6536b053e8b5317778 100644 --- a/1000K/text/rot_363.txt +++ b/1000K/text/rot_363.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (17.01, -80.34, -38.55) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (10.48, -44.48, -15.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, -0.33, 0.92) - Axis 2: (0.81, -0.48, -0.35) - Axis 3: (0.56, 0.81, 0.17) + Axis 1: (-0.84, -0.54, -0.06) + Axis 2: (-0.44, 0.62, 0.65) + Axis 3: (0.32, -0.57, 0.76) Rotation applied: x=-73.8°, y=-0.6°, z=-132.8°. diff --git a/1000K/text/rot_364.txt b/1000K/text/rot_364.txt index 2bf31126527ce8b0cb9d5272c7f732cd71314058..4695a96dccc47964d36ef2cb3d7ae87935adafed 100644 --- a/1000K/text/rot_364.txt +++ b/1000K/text/rot_364.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (5.11, 80.21, -42.07) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (8.38, 41.51, -22.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.21, 0.15) - Axis 2: (0.24, 0.94, 0.26) - Axis 3: (0.08, -0.28, 0.96) + Axis 1: (0.21, 0.11, 0.97) + Axis 2: (-0.12, 0.99, -0.08) + Axis 3: (0.97, 0.10, -0.22) Rotation applied: x=64.4°, y=86.2°, z=103.7°. diff --git a/1000K/text/rot_365.txt b/1000K/text/rot_365.txt index 79a6c10bb98b0a8219862d2b6431743454c5e4f3..0d4195c3f44896803982bbcbc5aa2e0d4d0911c0 100644 --- a/1000K/text/rot_365.txt +++ b/1000K/text/rot_365.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (10.16, 52.04, -73.62) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (2.40, 31.66, -36.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.72, 0.52) - Axis 2: (-0.55, 0.22, -0.81) - Axis 3: (0.69, 0.66, -0.29) + Axis 1: (-0.87, -0.48, -0.04) + Axis 2: (0.08, -0.22, 0.97) + Axis 3: (-0.48, 0.85, 0.23) Rotation applied: x=-110.0°, y=3.2°, z=43.1°. diff --git a/1000K/text/rot_37.txt b/1000K/text/rot_37.txt index eec152095baf7b918a61c3a83a58513851d840d4..70d4a8260dad603f0619c6eeebc0d27aaf6ba1e6 100644 --- a/1000K/text/rot_37.txt +++ b/1000K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-55.42, 61.01, 37.89) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-33.77, 29.31, 17.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, 0.56, 0.35) - Axis 2: (0.48, -0.83, 0.30) - Axis 3: (0.45, -0.06, -0.89) + Axis 1: (-0.19, -0.25, 0.95) + Axis 2: (-0.35, 0.92, 0.17) + Axis 3: (0.92, 0.30, 0.26) Rotation applied: x=142.3°, y=-62.2°, z=-158.3°. diff --git a/1000K/text/rot_38.txt b/1000K/text/rot_38.txt index db29a57da0e2c9af56c5b0b195915036085dbee8..015024a1a567d720fa9c2aec1833243309591933 100644 --- a/1000K/text/rot_38.txt +++ b/1000K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (58.25, 63.70, 27.92) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (28.10, 33.66, 19.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, 0.06, -0.89) - Axis 2: (0.00, -1.00, -0.07) - Axis 3: (0.89, -0.03, 0.45) + Axis 1: (-0.84, 0.43, -0.35) + Axis 2: (0.47, 0.88, -0.05) + Axis 3: (-0.28, 0.20, 0.94) Rotation applied: x=-40.9°, y=-31.9°, z=-16.3°. diff --git a/1000K/text/rot_39.txt b/1000K/text/rot_39.txt index 9bb6d7ad92c532562987e2909d96a53955d5b542..0b446f91ed0a76470309a76d0e01a4b51f2b8174 100644 --- a/1000K/text/rot_39.txt +++ b/1000K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (85.46, 9.65, 28.88) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (45.83, -0.62, 14.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.98, 0.15) - Axis 2: (-0.48, 0.09, -0.87) - Axis 3: (0.87, 0.16, -0.46) + Axis 1: (-0.60, -0.22, 0.77) + Axis 2: (-0.71, -0.29, -0.64) + Axis 3: (-0.36, 0.93, -0.01) Rotation applied: x=43.9°, y=40.2°, z=4.2°. diff --git a/1000K/text/rot_4.txt b/1000K/text/rot_4.txt index 461bb6fdd65fb3c9c86c53b44559b6a2d3c7259d..f88f1940056144e057ed2a1d95837b272491a15b 100644 --- a/1000K/text/rot_4.txt +++ b/1000K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (46.54, -32.11, 70.95) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (25.83, -21.68, 34.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, -0.77, -0.59) - Axis 2: (-0.18, -0.63, 0.76) - Axis 3: (0.95, 0.07, 0.29) + Axis 1: (-0.94, -0.35, 0.01) + Axis 2: (0.12, -0.28, 0.95) + Axis 3: (-0.33, 0.89, 0.31) Rotation applied: x=74.9°, y=-3.5°, z=6.2°. diff --git a/1000K/text/rot_40.txt b/1000K/text/rot_40.txt index 7f58b997dd0540e821673278528ed6e1997ea474..68777547b7a7a46414aceadc13b212a3e9068cfd 100644 --- a/1000K/text/rot_40.txt +++ b/1000K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (54.70, 72.29, -3.46) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (26.32, 39.74, -6.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.26, -0.82) - Axis 2: (0.86, 0.23, -0.45) - Axis 3: (-0.07, 0.94, 0.34) + Axis 1: (-0.39, 0.75, 0.53) + Axis 2: (0.88, 0.47, -0.01) + Axis 3: (0.26, -0.47, 0.85) Rotation applied: x=151.4°, y=-19.2°, z=108.6°. diff --git a/1000K/text/rot_41.txt b/1000K/text/rot_41.txt index e6caa6fdeac14700b01700605107484248a87883..96dfc790024945ba9cfa359c5bd9dcc3fdae9220 100644 --- a/1000K/text/rot_41.txt +++ b/1000K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-22.64, 20.15, -85.51) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-6.33, 10.92, -46.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.01, 0.20) - Axis 2: (0.10, -0.83, 0.54) - Axis 3: (0.17, 0.55, 0.82) + Axis 1: (-0.16, -0.84, -0.52) + Axis 2: (0.45, -0.53, 0.72) + Axis 3: (0.88, 0.12, -0.47) Rotation applied: x=-151.2°, y=45.0°, z=-92.7°. diff --git a/1000K/text/rot_42.txt b/1000K/text/rot_42.txt index 4c9915af166c553d4c67276493e4b7851dcaf4e2..6cd6694b5a1639e542dff0a99ced41cf6033e30e 100644 --- a/1000K/text/rot_42.txt +++ b/1000K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-82.08, -37.67, -8.58) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-43.34, -20.94, 1.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, -0.11, 0.99) - Axis 2: (0.36, 0.93, 0.10) - Axis 3: (0.93, -0.36, -0.06) + Axis 1: (-0.71, 0.70, 0.05) + Axis 2: (0.67, 0.64, 0.38) + Axis 3: (-0.23, -0.30, 0.93) Rotation applied: x=-57.0°, y=-11.1°, z=148.0°. diff --git a/1000K/text/rot_43.txt b/1000K/text/rot_43.txt index 64aad232cbee4d6f85f4995faaa18b8c3ff8a583..d494f146b6512d240f3e22a6bf8d3b1a1845a6af 100644 --- a/1000K/text/rot_43.txt +++ b/1000K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (7.34, -82.26, 37.55) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-1.87, -43.52, 20.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.00, 0.05) - Axis 2: (0.04, -0.37, 0.93) - Axis 3: (-0.02, -0.93, -0.37) + Axis 1: (-0.01, 0.70, 0.71) + Axis 2: (-0.34, 0.67, -0.66) + Axis 3: (0.94, 0.25, -0.24) Rotation applied: x=30.4°, y=32.6°, z=-99.9°. diff --git a/1000K/text/rot_44.txt b/1000K/text/rot_44.txt index b042013b7fa6304b66a29574d8c1e85f45a8118a..19d87749255e86ca8d4e5d8950fd229a98f8a9b4 100644 --- a/1000K/text/rot_44.txt +++ b/1000K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (27.63, 62.95, 59.19) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.02, 37.03, 28.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.61, -0.43) - Axis 2: (0.67, 0.74, 0.00) - Axis 3: (-0.32, 0.29, 0.90) + Axis 1: (-0.53, -0.06, 0.84) + Axis 2: (-0.68, -0.57, -0.47) + Axis 3: (-0.51, 0.82, -0.26) Rotation applied: x=108.7°, y=-55.8°, z=159.2°. diff --git a/1000K/text/rot_45.txt b/1000K/text/rot_45.txt index a04d0f6b26ff9b799251cd4008582af4ca2eeeae..4aac9dbb19399f03656064c77ca2dbfdf261d501 100644 --- a/1000K/text/rot_45.txt +++ b/1000K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-67.55, -6.40, 60.21) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-39.12, -5.30, 27.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.38, -0.75) - Axis 2: (0.77, -0.57, -0.28) - Axis 3: (0.32, 0.73, -0.60) + Axis 1: (0.04, -0.88, 0.47) + Axis 2: (-0.63, 0.34, 0.70) + Axis 3: (0.78, 0.33, 0.54) Rotation applied: x=101.9°, y=-26.3°, z=-104.1°. diff --git a/1000K/text/rot_46.txt b/1000K/text/rot_46.txt index d0982ebd73b8dd649be8bae21fd3bb580bd43c29..bfe984c5164c5d54ce06c80178225b1d72a57411 100644 --- a/1000K/text/rot_46.txt +++ b/1000K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-48.47, 16.84, 74.82) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-25.73, 3.21, 40.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.98, 0.18) - Axis 2: (0.97, -0.00, -0.25) - Axis 3: (0.24, 0.18, 0.95) + Axis 1: (-0.61, -0.21, -0.76) + Axis 2: (0.77, -0.37, -0.51) + Axis 3: (0.18, 0.90, -0.39) Rotation applied: x=28.9°, y=-63.9°, z=7.9°. diff --git a/1000K/text/rot_47.txt b/1000K/text/rot_47.txt index cadc58c4b23fc468577d558e8227657923d0012e..21c04fea92693ace82166325b2ee08c63babb748 100644 --- a/1000K/text/rot_47.txt +++ b/1000K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-14.44, -88.73, 12.17) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-12.80, -46.25, 3.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.14, -0.49) - Axis 2: (-0.47, -0.57, 0.67) - Axis 3: (0.19, -0.81, -0.55) + Axis 1: (-0.40, 0.52, 0.76) + Axis 2: (0.08, 0.84, -0.54) + Axis 3: (0.92, 0.15, 0.37) Rotation applied: x=74.6°, y=47.1°, z=-75.2°. diff --git a/1000K/text/rot_48.txt b/1000K/text/rot_48.txt index 6c8b11de296026e6c41bb2e195e2b72dce76fe1f..68fb883e75cf80f6fad18cf37d73a830d9c7aa91 100644 --- a/1000K/text/rot_48.txt +++ b/1000K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (7.66, 18.58, -88.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (1.53, 14.93, -45.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.90, 0.22) - Axis 2: (-0.59, -0.06, -0.80) - Axis 3: (0.71, 0.44, -0.55) + Axis 1: (-0.90, -0.39, 0.19) + Axis 2: (0.14, 0.17, 0.98) + Axis 3: (-0.41, 0.91, -0.10) Rotation applied: x=-125.7°, y=20.5°, z=35.7°. diff --git a/1000K/text/rot_49.txt b/1000K/text/rot_49.txt index 3bf82f9b7aa108878e911cb271b806e78527b87c..35669d5e3b360d772ac1b34536c07b13dc4a4956 100644 --- a/1000K/text/rot_49.txt +++ b/1000K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-28.46, 82.73, -24.01) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-9.73, 45.72, -11.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.30, -0.16) - Axis 2: (-0.34, 0.81, 0.47) - Axis 3: (0.02, -0.50, 0.87) + Axis 1: (-0.08, -0.12, 0.99) + Axis 2: (-0.59, 0.80, 0.05) + Axis 3: (0.80, 0.59, 0.13) Rotation applied: x=-4.4°, y=66.9°, z=65.6°. diff --git a/1000K/text/rot_5.txt b/1000K/text/rot_5.txt index 619303dc24884f080177841e95a29fe28b944289..3fe8cd35d38d3be00d9a16d81d40a3563751780b 100644 --- a/1000K/text/rot_5.txt +++ b/1000K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (82.42, 30.38, 22.69) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (41.11, 21.05, 13.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, -0.83, -0.32) - Axis 2: (-0.71, -0.56, 0.43) - Axis 3: (0.54, -0.03, 0.84) + Axis 1: (-0.23, 0.28, -0.93) + Axis 2: (-0.96, -0.22, 0.17) + Axis 3: (0.16, -0.93, -0.32) Rotation applied: x=-102.4°, y=-70.9°, z=-7.0°. diff --git a/1000K/text/rot_50.txt b/1000K/text/rot_50.txt index 7fb1a488ebd1a18577340f313e7d8d21a3aeee64..8f27a2420c45c41b78a4441b3e118aad0b5c4203 100644 --- a/1000K/text/rot_50.txt +++ b/1000K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (76.02, -47.03, 15.48) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (36.94, -29.03, 10.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.72, 0.35) - Axis 2: (0.62, -0.13, 0.77) - Axis 3: (-0.51, 0.68, 0.53) + Axis 1: (-0.24, 0.53, 0.81) + Axis 2: (0.92, -0.14, 0.37) + Axis 3: (0.31, 0.83, -0.46) Rotation applied: x=4.7°, y=38.9°, z=-67.1°. diff --git a/1000K/text/rot_51.txt b/1000K/text/rot_51.txt index af5ceb0d881c7bd2f12d0c51e06c6c72d8693c60..6cf508e317bfb54c9cff9f53de710d9ccb082f78 100644 --- a/1000K/text/rot_51.txt +++ b/1000K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-18.62, 88.63, 5.36) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-14.97, 45.76, 0.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.23, -0.38) - Axis 2: (-0.06, -0.79, 0.61) - Axis 3: (-0.44, 0.57, 0.69) + Axis 1: (0.38, -0.22, -0.90) + Axis 2: (-0.17, -0.97, 0.16) + Axis 3: (0.91, -0.09, 0.41) Rotation applied: x=172.7°, y=-49.0°, z=145.6°. diff --git a/1000K/text/rot_52.txt b/1000K/text/rot_52.txt index b884035dc67c4e193630a00b9ace22e61755e4f0..c92c964b227752dbfe52ee70d06482c613402505 100644 --- a/1000K/text/rot_52.txt +++ b/1000K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-83.30, -5.55, 35.51) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-44.93, 2.54, 17.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.93, 0.35) - Axis 2: (-0.43, 0.25, 0.86) - Axis 3: (0.89, 0.27, 0.37) + Axis 1: (-0.63, -0.39, -0.67) + Axis 2: (-0.67, -0.17, 0.73) + Axis 3: (0.40, -0.91, 0.16) Rotation applied: x=58.1°, y=34.8°, z=-165.4°. diff --git a/1000K/text/rot_53.txt b/1000K/text/rot_53.txt index 67b27996e09fd72ef9f02bf61fced2528639e023..01447212c99767f240e3187d29700c79c4e07381 100644 --- a/1000K/text/rot_53.txt +++ b/1000K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (51.97, 74.07, 6.50) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (28.81, 37.55, 8.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, -0.33, 0.91) - Axis 2: (-0.10, 0.92, 0.37) - Axis 3: (0.96, 0.19, -0.20) + Axis 1: (-0.91, 0.19, 0.37) + Axis 2: (-0.19, -0.98, 0.03) + Axis 3: (0.37, -0.04, 0.93) Rotation applied: x=-33.0°, y=9.2°, z=-2.5°. diff --git a/1000K/text/rot_54.txt b/1000K/text/rot_54.txt index 426c008574a59ba7b7d9761222774ac96c026ae4..5a879387538df6ebc21159bd35867fa451711e4a 100644 --- a/1000K/text/rot_54.txt +++ b/1000K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-58.91, -54.80, 41.91) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-35.21, -27.15, 18.47) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.29, -0.69) - Axis 2: (0.69, -0.10, -0.71) - Axis 3: (0.28, 0.95, 0.14) + Axis 1: (-0.05, 0.92, 0.39) + Axis 2: (0.50, 0.36, -0.79) + Axis 3: (0.86, -0.15, 0.48) Rotation applied: x=82.1°, y=21.1°, z=-102.9°. diff --git a/1000K/text/rot_55.txt b/1000K/text/rot_55.txt index 57817492ea9bb34f454f5b647f909179da4c5d94..52898aecbc50f2de2b33f65be4b0fc5d79b5f89d 100644 --- a/1000K/text/rot_55.txt +++ b/1000K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (36.12, 81.14, 18.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (14.75, 43.80, 13.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.73, -0.10, -0.67) - Axis 2: (0.15, -0.94, 0.30) - Axis 3: (-0.66, -0.32, -0.67) + Axis 1: (-0.70, 0.09, -0.71) + Axis 2: (-0.35, -0.91, 0.23) + Axis 3: (-0.63, 0.40, 0.67) Rotation applied: x=-67.4°, y=-52.8°, z=13.0°. diff --git a/1000K/text/rot_56.txt b/1000K/text/rot_56.txt index e5706536504c3a506daaa8766c19912767e550de..2951651e5df2801785745d665519c83e0ed10aad 100644 --- a/1000K/text/rot_56.txt +++ b/1000K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-52.27, 68.30, -28.86) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-23.33, 39.74, -13.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.60, -0.19) - Axis 2: (-0.61, 0.67, 0.42) - Axis 3: (0.13, -0.44, 0.89) + Axis 1: (-0.10, -0.11, 0.99) + Axis 2: (0.82, -0.57, 0.02) + Axis 3: (0.56, 0.82, 0.15) Rotation applied: x=-13.7°, y=67.7°, z=76.0°. diff --git a/1000K/text/rot_57.txt b/1000K/text/rot_57.txt index 41e7328c941cc8ee5643fdbf8b461493c5c5ae5e..9050ed231553a45518097a7fbebf20ef0c4115fb 100644 --- a/1000K/text/rot_57.txt +++ b/1000K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (40.16, -39.19, -71.28) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (16.00, -21.38, -40.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.05, -0.41) - Axis 2: (-0.19, 0.94, 0.30) - Axis 3: (0.37, 0.35, -0.86) + Axis 1: (0.30, 0.70, -0.65) + Axis 2: (0.58, -0.67, -0.45) + Axis 3: (0.76, 0.24, 0.61) Rotation applied: x=-175.6°, y=55.8°, z=67.9°. diff --git a/1000K/text/rot_58.txt b/1000K/text/rot_58.txt index 2f8edd396d8b2e1202b0da414fd006a837980758..4c55ea4fee6006dca7b4a1e4ad68ad4fc2b43390 100644 --- a/1000K/text/rot_58.txt +++ b/1000K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (22.10, 51.46, 71.37) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (6.39, 26.25, 39.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.23, 0.37) - Axis 2: (-0.13, 0.95, 0.27) - Axis 3: (-0.41, 0.20, -0.89) + Axis 1: (-0.47, 0.55, -0.69) + Axis 2: (-0.32, -0.83, -0.45) + Axis 3: (0.83, -0.01, -0.56) Rotation applied: x=7.2°, y=-58.8°, z=-52.0°. diff --git a/1000K/text/rot_59.txt b/1000K/text/rot_59.txt index 69bbca8d0cf6077cf0a7ff73fac6b7d734a9c450..d63e483d3483c5519a34dbd5bb82e327affb8b90 100644 --- a/1000K/text/rot_59.txt +++ b/1000K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-41.23, -54.04, 60.09) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-22.46, -32.48, 27.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.68, 0.74) - Axis 2: (0.94, 0.21, -0.26) - Axis 3: (-0.32, 0.71, -0.63) + Axis 1: (-0.68, 0.53, -0.50) + Axis 2: (0.69, 0.23, -0.68) + Axis 3: (0.25, 0.81, 0.53) Rotation applied: x=102.8°, y=-28.2°, z=-55.5°. diff --git a/1000K/text/rot_6.txt b/1000K/text/rot_6.txt index 07c1501ec3e57b60947fa6e0388bd883e8870631..af26b7ca5fbb90133c34e673afe2098073234068 100644 --- a/1000K/text/rot_6.txt +++ b/1000K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-69.25, 23.38, -53.75) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-38.71, 15.53, -24.05) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.58, 0.75) - Axis 2: (0.94, 0.31, 0.14) - Axis 3: (0.15, -0.75, 0.64) + Axis 1: (-0.25, -0.79, 0.56) + Axis 2: (0.78, 0.18, 0.60) + Axis 3: (0.57, -0.59, -0.57) Rotation applied: x=-70.2°, y=30.4°, z=89.7°. diff --git a/1000K/text/rot_60.txt b/1000K/text/rot_60.txt index 8a7dc5312d6c177de73dc51413c6fbe3cb2d566c..7f5d215532d9687f51800314e87f8ec787e8959e 100644 --- a/1000K/text/rot_60.txt +++ b/1000K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-57.72, -69.56, 7.73) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-34.69, -32.96, 5.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.71, -0.69, -0.16) - Axis 2: (-0.37, -0.55, 0.75) - Axis 3: (-0.60, -0.47, -0.64) + Axis 1: (0.37, 0.24, 0.90) + Axis 2: (0.32, 0.87, -0.37) + Axis 3: (0.87, -0.43, -0.25) Rotation applied: x=15.6°, y=49.4°, z=-155.7°. diff --git a/1000K/text/rot_61.txt b/1000K/text/rot_61.txt index 836faee6fa4a00f9cba37d875e9bf1e612604b5e..fa149196d19b5ced3988f3965b93002a5ce74437 100644 --- a/1000K/text/rot_61.txt +++ b/1000K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (82.28, -14.80, -35.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (43.49, -13.00, -16.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.91, 0.41) - Axis 2: (0.95, 0.09, 0.31) - Axis 3: (-0.32, 0.41, 0.85) + Axis 1: (0.08, 0.37, 0.93) + Axis 2: (0.96, 0.21, -0.17) + Axis 3: (-0.25, 0.91, -0.34) Rotation applied: x=-37.3°, y=57.7°, z=-77.5°. diff --git a/1000K/text/rot_62.txt b/1000K/text/rot_62.txt index 7cd7dab15b2643d78a66d43fcdb4a15ec79bfb65..50786438e3243977bc4550c429150885ace907ab 100644 --- a/1000K/text/rot_62.txt +++ b/1000K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-3.36, -50.50, 75.29) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (1.26, -30.76, 37.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, -0.66, -0.49) - Axis 2: (-0.57, -0.75, 0.34) - Axis 3: (0.59, -0.08, 0.80) + Axis 1: (-0.75, -0.25, -0.62) + Axis 2: (-0.46, -0.48, 0.75) + Axis 3: (-0.48, 0.84, 0.24) Rotation applied: x=87.1°, y=-40.7°, z=-0.7°. diff --git a/1000K/text/rot_63.txt b/1000K/text/rot_63.txt index 4c2e71ec4997e98aa527e693d49484116c4ad67e..015a5e7a0d2e0fc8c574958471797812d0a4295c 100644 --- a/1000K/text/rot_63.txt +++ b/1000K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-11.05, -1.36, 90.03) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-10.39, -4.20, 46.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.64, -0.16) - Axis 2: (-0.57, 0.49, 0.67) - Axis 3: (0.35, -0.59, 0.73) + Axis 1: (0.58, -0.71, 0.41) + Axis 2: (-0.13, 0.41, 0.90) + Axis 3: (0.81, 0.58, -0.14) Rotation applied: x=54.2°, y=-33.8°, z=-64.0°. diff --git a/1000K/text/rot_64.txt b/1000K/text/rot_64.txt index 4a216db4599dae99e2eca602ea0ba5c5fd6e8704..c0399866a6de7b0f6997d05e00f0156c46f11a30 100644 --- a/1000K/text/rot_64.txt +++ b/1000K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-29.88, -70.15, 49.16) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-10.43, -37.70, 28.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.05, -0.38) - Axis 2: (0.01, 1.00, 0.10) - Axis 3: (0.38, 0.08, -0.92) + Axis 1: (-0.39, 0.33, 0.86) + Axis 2: (0.44, 0.89, -0.14) + Axis 3: (0.81, -0.33, 0.49) Rotation applied: x=-32.9°, y=-73.4°, z=156.7°. diff --git a/1000K/text/rot_65.txt b/1000K/text/rot_65.txt index aa14bdb1432525053c9507bc9ce6f9fd0083bd68..56c106b98c5d876fb49b548a29a79b1278beb75a 100644 --- a/1000K/text/rot_65.txt +++ b/1000K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (81.26, 18.11, -36.04) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (43.58, 3.92, -20.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.98, 0.21) - Axis 2: (0.95, -0.02, 0.31) - Axis 3: (0.31, 0.22, -0.93) + Axis 1: (0.10, -0.25, 0.96) + Axis 2: (0.93, 0.37, -0.00) + Axis 3: (-0.36, 0.90, 0.27) Rotation applied: x=76.8°, y=81.1°, z=40.7°. diff --git a/1000K/text/rot_66.txt b/1000K/text/rot_66.txt index c405a7b1f216066e4abdd31886e1745573a8ba07..4452d38083f95e0fdab3433cf0d0e33053a6d1f5 100644 --- a/1000K/text/rot_66.txt +++ b/1000K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-4.79, -85.41, -30.21) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-2.11, -43.10, -21.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, -0.38, 0.92) - Axis 2: (0.72, 0.60, 0.35) - Axis 3: (0.69, -0.70, -0.20) + Axis 1: (-0.91, 0.42, -0.00) + Axis 2: (0.41, 0.91, 0.10) + Axis 3: (-0.04, -0.09, 1.00) Rotation applied: x=151.4°, y=13.2°, z=-32.0°. diff --git a/1000K/text/rot_67.txt b/1000K/text/rot_67.txt index cdae0fb755f7d561bd1718455d40fa119d6b1599..d64aa9e9bc557418ee90e51800a6cd8fea643960 100644 --- a/1000K/text/rot_67.txt +++ b/1000K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-22.26, -60.27, 64.05) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-7.60, -35.32, 31.83) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.55, 0.34) - Axis 2: (0.57, 0.82, -0.05) - Axis 3: (0.31, -0.15, 0.94) + Axis 1: (0.48, 0.21, 0.85) + Axis 2: (0.62, 0.60, -0.50) + Axis 3: (0.62, -0.77, -0.16) Rotation applied: x=99.7°, y=-59.6°, z=-5.6°. diff --git a/1000K/text/rot_68.txt b/1000K/text/rot_68.txt index 012f47065690ce14c923a50ebfb6a97f51457ce6..171d3ebd1b37788850cd8b18a118e34239097e65 100644 --- a/1000K/text/rot_68.txt +++ b/1000K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-38.59, 70.02, -42.87) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-25.53, 35.18, -20.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.31, 0.40) - Axis 2: (-0.46, 0.15, -0.88) - Axis 3: (-0.22, 0.94, 0.27) + Axis 1: (0.02, 0.81, 0.58) + Axis 2: (-0.21, 0.57, -0.79) + Axis 3: (0.98, 0.10, -0.19) Rotation applied: x=-118.7°, y=-28.9°, z=104.5°. diff --git a/1000K/text/rot_69.txt b/1000K/text/rot_69.txt index e67af66f9369e3b213150515e6bcde43b6756777..83567ead182cf6114d0d4cc1f7f63e0adab6693d 100644 --- a/1000K/text/rot_69.txt +++ b/1000K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-40.61, 80.65, -8.70) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-16.34, 44.88, -6.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.34, 0.30) - Axis 2: (-0.12, 0.81, 0.57) - Axis 3: (-0.44, 0.47, -0.76) + Axis 1: (0.40, -0.09, 0.91) + Axis 2: (-0.55, 0.78, 0.31) + Axis 3: (0.74, 0.62, -0.26) Rotation applied: x=64.6°, y=63.2°, z=132.3°. diff --git a/1000K/text/rot_7.txt b/1000K/text/rot_7.txt index 1f22823df11c1977bfa18055a7d7fbe667dbefa6..494c56524ab99bfdcd6c9ac03c812323e22c3492 100644 --- a/1000K/text/rot_7.txt +++ b/1000K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (11.97, 69.37, -57.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.89, 36.83, -28.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.03, -0.26) - Axis 2: (0.02, 1.00, 0.07) - Axis 3: (0.26, 0.06, -0.96) + Axis 1: (-0.19, 0.34, 0.92) + Axis 2: (-0.19, 0.91, -0.38) + Axis 3: (0.96, 0.25, 0.11) Rotation applied: x=-71.0°, y=67.0°, z=-21.6°. diff --git a/1000K/text/rot_70.txt b/1000K/text/rot_70.txt index 4a4089778c07747027a96a90de5e8b9c3fba4081..a19799923def5c1a5a52c13ffc5e7e0ffd039623 100644 --- a/1000K/text/rot_70.txt +++ b/1000K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (3.60, -79.23, 44.04) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (4.40, -44.19, 18.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.35, 0.80) - Axis 2: (0.55, 0.83, -0.04) - Axis 3: (0.68, -0.43, 0.59) + Axis 1: (-0.83, 0.04, -0.56) + Axis 2: (-0.38, -0.78, 0.50) + Axis 3: (-0.42, 0.63, 0.66) Rotation applied: x=117.9°, y=-28.4°, z=-19.4°. diff --git a/1000K/text/rot_71.txt b/1000K/text/rot_71.txt index a98b096609a8f0947d03a54b4fa8dbd7f240e3c6..c6ad2507a238a854afacb420b8d52b6288f646d7 100644 --- a/1000K/text/rot_71.txt +++ b/1000K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (80.78, -13.56, -39.00) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (44.57, -2.33, -18.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, 0.81, 0.50) - Axis 2: (0.47, 0.33, -0.82) - Axis 3: (0.83, -0.49, 0.28) + Axis 1: (-0.56, 0.61, -0.56) + Axis 2: (-0.62, 0.15, 0.77) + Axis 3: (-0.55, -0.78, -0.30) Rotation applied: x=-111.2°, y=-29.7°, z=-30.6°. diff --git a/1000K/text/rot_72.txt b/1000K/text/rot_72.txt index 1829905e3858d3ce92fbd9bbe6dd6c2aba890046..ca3101530b104d35dad12b3037b33c002079dd3f 100644 --- a/1000K/text/rot_72.txt +++ b/1000K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (7.28, -60.49, -67.21) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (9.55, -31.01, -35.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.15, -0.06) - Axis 2: (-0.05, -0.03, 1.00) - Axis 3: (-0.15, 0.99, 0.02) + Axis 1: (-0.08, 0.92, -0.38) + Axis 2: (-0.21, -0.38, -0.90) + Axis 3: (0.98, -0.01, -0.22) Rotation applied: x=-139.9°, y=-10.5°, z=-75.1°. diff --git a/1000K/text/rot_73.txt b/1000K/text/rot_73.txt index 497643c2f36f719f22af84beee44bcdee39aa260..cb483bdd285bedd50af52fb9b18187cd267ec54d 100644 --- a/1000K/text/rot_73.txt +++ b/1000K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-24.05, -83.50, -26.05) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-13.12, -42.16, -19.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, -0.36, 0.93) - Axis 2: (0.86, 0.48, 0.18) - Axis 3: (-0.51, 0.80, 0.31) + Axis 1: (-0.81, 0.55, 0.17) + Axis 2: (0.56, 0.83, -0.02) + Axis 3: (0.15, -0.08, 0.98) Rotation applied: x=143.0°, y=22.2°, z=-43.6°. diff --git a/1000K/text/rot_74.txt b/1000K/text/rot_74.txt index d311fdabd58795007ec1edd60ff6764ce398035c..7f444b6c3c81dad2ac631b469f2fee74ad4f5a00 100644 --- a/1000K/text/rot_74.txt +++ b/1000K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-16.55, -43.61, -77.81) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-3.27, -22.05, -42.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.14, 0.21) - Axis 2: (-0.24, 0.26, -0.93) - Axis 3: (-0.08, 0.96, 0.28) + Axis 1: (-0.13, 0.98, -0.12) + Axis 2: (-0.49, -0.17, -0.86) + Axis 3: (0.86, 0.05, -0.50) Rotation applied: x=-153.6°, y=6.6°, z=-76.1°. diff --git a/1000K/text/rot_75.txt b/1000K/text/rot_75.txt index 2feafb9e3d76ac7f497be8acdbf12d69f4be85e4..ad59a7ede30879ebb71c8445d230bf0d0d511943 100644 --- a/1000K/text/rot_75.txt +++ b/1000K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (36.02, 60.19, -57.53) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (18.09, 35.93, -26.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.68, 0.73) - Axis 2: (-0.35, 0.65, -0.67) - Axis 3: (0.93, 0.34, -0.15) + Axis 1: (-0.99, -0.02, -0.10) + Axis 2: (-0.08, -0.49, 0.87) + Axis 3: (-0.06, 0.87, 0.48) Rotation applied: x=-95.5°, y=-4.2°, z=16.1°. diff --git a/1000K/text/rot_76.txt b/1000K/text/rot_76.txt index 0def564ddf1ed84b9e0255abc266e3afbcf4fbda..8d64475ad8f9c75134973765da8894a956d2f4eb 100644 --- a/1000K/text/rot_76.txt +++ b/1000K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (73.75, -52.44, -6.42) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (42.21, -22.92, -3.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.84, 0.08) - Axis 2: (0.60, -0.31, -0.74) - Axis 3: (0.60, -0.44, 0.67) + Axis 1: (0.28, -0.31, 0.91) + Axis 2: (-0.58, 0.70, 0.42) + Axis 3: (0.76, 0.65, -0.02) Rotation applied: x=-143.8°, y=-54.3°, z=-26.7°. diff --git a/1000K/text/rot_77.txt b/1000K/text/rot_77.txt index ddd3ef7add4d66552ef701c42791c0e2b4684755..38da8287124e6e5b4fe14e8c02be2b093031b17d 100644 --- a/1000K/text/rot_77.txt +++ b/1000K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (37.70, -76.15, -31.78) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.52, -40.70, -20.52) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, 0.02, 0.66) - Axis 2: (-0.11, -0.98, 0.16) - Axis 3: (0.66, -0.19, -0.73) + Axis 1: (-0.68, -0.22, 0.70) + Axis 2: (0.37, -0.92, 0.07) + Axis 3: (0.63, 0.31, 0.71) Rotation applied: x=127.6°, y=55.1°, z=0.8°. diff --git a/1000K/text/rot_78.txt b/1000K/text/rot_78.txt index 0f1fec3e5f1039b4f0b7515e6410c04c730888b1..9824f161d347d5910a87c15fe098735d353374a3 100644 --- a/1000K/text/rot_78.txt +++ b/1000K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (46.86, -63.69, -44.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (19.85, -35.24, -26.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.21, -0.47) - Axis 2: (0.18, -0.98, 0.11) - Axis 3: (-0.49, 0.01, 0.87) + Axis 1: (-0.41, -0.39, 0.82) + Axis 2: (-0.60, 0.80, 0.08) + Axis 3: (0.69, 0.47, 0.56) Rotation applied: x=138.1°, y=68.2°, z=25.1°. diff --git a/1000K/text/rot_79.txt b/1000K/text/rot_79.txt index 5c8781f259fcc8c1136042add0d245516a07280a..bb28cc15865c83df435235daa7383df7f880ba84 100644 --- a/1000K/text/rot_79.txt +++ b/1000K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (83.31, 6.44, -35.34) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (42.45, -0.42, -22.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.62, -0.71) - Axis 2: (0.85, -0.52, 0.06) - Axis 3: (-0.41, -0.59, 0.70) + Axis 1: (-0.05, -0.77, 0.63) + Axis 2: (-1.00, 0.04, -0.02) + Axis 3: (0.01, 0.63, 0.77) Rotation applied: x=135.2°, y=50.8°, z=72.6°. diff --git a/1000K/text/rot_8.txt b/1000K/text/rot_8.txt index 925f3162bd57ab9119e123ee780136baeea97e8a..0046e740d3bce876a11f470f4b875e76fd286698 100644 --- a/1000K/text/rot_8.txt +++ b/1000K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-46.49, 74.13, 23.95) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-20.40, 42.39, 10.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.71, 0.52, -0.47) - Axis 2: (0.02, 0.65, 0.76) - Axis 3: (-0.70, 0.55, -0.45) + Axis 1: (-0.68, 0.22, -0.70) + Axis 2: (-0.46, 0.61, 0.64) + Axis 3: (0.57, 0.76, -0.32) Rotation applied: x=69.5°, y=40.3°, z=142.4°. diff --git a/1000K/text/rot_80.txt b/1000K/text/rot_80.txt index 91128a527a8ebeac3c8dcc947e61d70f6894cd84..55c0fabdb5c51e9886535914330df8091ebeb88e 100644 --- a/1000K/text/rot_80.txt +++ b/1000K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (49.80, -4.62, -75.69) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (25.43, 3.22, -40.76) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.99, -0.07) - Axis 2: (-0.18, -0.09, -0.98) - Axis 3: (0.97, 0.11, -0.19) + Axis 1: (-0.97, -0.10, -0.22) + Axis 2: (-0.24, 0.35, 0.91) + Axis 3: (0.01, -0.93, 0.36) Rotation applied: x=-146.0°, y=-0.1°, z=14.2°. diff --git a/1000K/text/rot_81.txt b/1000K/text/rot_81.txt index 325587f267660bf5a1ef6582ec5d2ea40513e520..265e87e33cc2e5a5c2351d614b2e58c9da3d0f7e 100644 --- a/1000K/text/rot_81.txt +++ b/1000K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (24.34, -87.05, -7.70) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (7.57, -47.16, -6.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.15, -0.40) - Axis 2: (-0.10, -0.83, 0.55) - Axis 3: (-0.41, 0.54, 0.74) + Axis 1: (-0.46, 0.15, 0.88) + Axis 2: (-0.35, 0.88, -0.33) + Axis 3: (0.82, 0.46, 0.35) Rotation applied: x=75.1°, y=60.7°, z=-50.0°. diff --git a/1000K/text/rot_82.txt b/1000K/text/rot_82.txt index fb512e3bcc6db899f1940d7337bd17262a653c23..2b2bb1e6d4bf0f938a3028370cb85c0bd3e1b899 100644 --- a/1000K/text/rot_82.txt +++ b/1000K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-65.13, 60.69, 17.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-30.82, 34.64, 12.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.45, -0.60) - Axis 2: (-0.71, 0.12, 0.70) - Axis 3: (0.24, -0.89, 0.40) + Axis 1: (-0.03, -0.74, 0.67) + Axis 2: (0.91, -0.29, -0.28) + Axis 3: (0.40, 0.60, 0.69) Rotation applied: x=-9.2°, y=27.2°, z=91.0°. diff --git a/1000K/text/rot_83.txt b/1000K/text/rot_83.txt index 9b9bc19f7cd07a3fffe7b2c27601e631423027d6..4070a9a0f33d74fae0bdc50f5b7d34a1d28891d7 100644 --- a/1000K/text/rot_83.txt +++ b/1000K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (18.79, -11.30, -88.03) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (14.67, -2.74, -45.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.52, -0.18) - Axis 2: (0.14, -0.52, 0.84) - Axis 3: (-0.53, 0.68, 0.51) + Axis 1: (-0.50, 0.85, 0.14) + Axis 2: (-0.19, 0.04, -0.98) + Axis 3: (0.84, 0.52, -0.14) Rotation applied: x=-128.9°, y=17.9°, z=-47.8°. diff --git a/1000K/text/rot_84.txt b/1000K/text/rot_84.txt index 776de59bdea3b297f815902ee6e4d537213add10..b4b910e5796bef9454b3793e35754227806881f8 100644 --- a/1000K/text/rot_84.txt +++ b/1000K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (6.17, 15.09, -89.24) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (0.74, 2.85, -48.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, 0.87, 0.12) - Axis 2: (0.63, -0.25, -0.73) - Axis 3: (0.61, -0.43, 0.67) + Axis 1: (-0.79, 0.53, -0.31) + Axis 2: (0.48, 0.21, -0.85) + Axis 3: (0.39, 0.82, 0.42) Rotation applied: x=-145.7°, y=31.2°, z=154.6°. diff --git a/1000K/text/rot_85.txt b/1000K/text/rot_85.txt index 6054c4a55ac18475e4e3dd1c5b1dd1866c06b31f..f63b060b3c74b31712e45fb3f356d3ed0d290df0 100644 --- a/1000K/text/rot_85.txt +++ b/1000K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (65.15, 31.62, -54.64) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (32.19, 22.01, -28.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.91, 0.17) - Axis 2: (0.08, 0.22, -0.97) - Axis 3: (0.92, 0.36, 0.16) + Axis 1: (-0.83, -0.20, -0.53) + Axis 2: (-0.53, -0.04, 0.85) + Axis 3: (0.19, -0.98, 0.07) Rotation applied: x=-133.7°, y=-21.7°, z=26.1°. diff --git a/1000K/text/rot_86.txt b/1000K/text/rot_86.txt index eb98676eea80ccca5868ded3ea6402cba7278b2e..ddb865169d0deb49c8e3491bc1cc729122884c62 100644 --- a/1000K/text/rot_86.txt +++ b/1000K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (26.52, 58.33, 64.22) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (12.06, 35.14, 30.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, 0.72, -0.57) - Axis 2: (0.80, 0.58, 0.17) - Axis 3: (0.45, -0.39, -0.80) + Axis 1: (-0.72, 0.10, 0.69) + Axis 2: (-0.66, -0.43, -0.62) + Axis 3: (-0.23, 0.90, -0.37) Rotation applied: x=101.9°, y=-42.8°, z=151.4°. diff --git a/1000K/text/rot_87.txt b/1000K/text/rot_87.txt index b1bbbd197255e7fb97c6629bdb58ec37e635f41e..aa3816056567ce6db8d92e55658a946b67db1cc3 100644 --- a/1000K/text/rot_87.txt +++ b/1000K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-53.07, 28.61, 67.79) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-27.39, 20.52, 33.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.91, 0.40) - Axis 2: (0.14, 0.38, 0.91) - Axis 3: (0.99, -0.14, -0.09) + Axis 1: (-0.96, -0.07, -0.27) + Axis 2: (-0.27, 0.10, 0.96) + Axis 3: (0.04, -0.99, 0.12) Rotation applied: x=60.9°, y=8.0°, z=170.5°. diff --git a/1000K/text/rot_88.txt b/1000K/text/rot_88.txt index a2910ba9145e9ae7ad19e59eb35690a5701763f6..e71db23b56cfc5a0f04187fd1b7914586ed22f01 100644 --- a/1000K/text/rot_88.txt +++ b/1000K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-78.73, 11.23, 43.65) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-41.06, 0.56, 25.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.91, -0.38) - Axis 2: (0.96, 0.23, 0.17) - Axis 3: (0.24, -0.34, -0.91) + Axis 1: (-0.16, -0.44, -0.88) + Axis 2: (0.98, -0.21, -0.07) + Axis 3: (0.15, 0.87, -0.47) Rotation applied: x=-47.9°, y=-74.2°, z=95.3°. diff --git a/1000K/text/rot_89.txt b/1000K/text/rot_89.txt index 574b440e7fdcdcaf00d2528bcc92028d3f8dfb8d..42757feeb426de6c7301124d4e0b0347a1770528 100644 --- a/1000K/text/rot_89.txt +++ b/1000K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (29.92, -18.22, 83.68) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (21.22, -8.95, 42.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.18, 0.36) - Axis 2: (-0.34, 0.80, -0.48) - Axis 3: (-0.20, -0.57, -0.80) + Axis 1: (0.01, 0.83, 0.55) + Axis 2: (-0.09, 0.55, -0.83) + Axis 3: (1.00, 0.04, -0.08) Rotation applied: x=72.5°, y=-39.6°, z=72.3°. diff --git a/1000K/text/rot_9.txt b/1000K/text/rot_9.txt index 83798ab6591829cf2b5b475a7a4b4d1f16ad8b9c..f0dcb86831a24ab1771190a32b6f1fe891df4fc3 100644 --- a/1000K/text/rot_9.txt +++ b/1000K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (73.37, 36.15, -39.25) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (38.56, 23.38, -16.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 0.69, 0.72) - Axis 2: (0.18, 0.71, -0.68) - Axis 3: (0.98, -0.11, 0.15) + Axis 1: (-0.83, 0.41, -0.38) + Axis 2: (0.53, 0.37, -0.76) + Axis 3: (0.18, 0.83, 0.52) Rotation applied: x=-94.9°, y=-21.4°, z=-10.1°. diff --git a/1000K/text/rot_90.txt b/1000K/text/rot_90.txt index c02ff019bb9e2e9a8fdf75bef50c65beaa62a264..2526566ecf5eaa7fb3cf0eac79ccacfdf521cf5a 100644 --- a/1000K/text/rot_90.txt +++ b/1000K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (74.50, -49.93, 13.68) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (36.18, -30.00, 10.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.63, 0.50) - Axis 2: (-0.69, 0.08, -0.72) - Axis 3: (-0.41, 0.77, 0.49) + Axis 1: (-0.12, 0.65, 0.75) + Axis 2: (0.94, -0.16, 0.29) + Axis 3: (0.31, 0.75, -0.59) Rotation applied: x=-5.3°, y=33.9°, z=-76.6°. diff --git a/1000K/text/rot_91.txt b/1000K/text/rot_91.txt index 18445b8f0f6cb04e48dd7bed6ad08e9d972bb457..abd074a60177dc293f1de830969f1c346e03f40a 100644 --- a/1000K/text/rot_91.txt +++ b/1000K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (41.73, -66.80, -45.03) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (26.55, -34.71, -20.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.09, -0.67) - Axis 2: (-0.68, 0.06, 0.73) - Axis 3: (0.03, -0.99, 0.11) + Axis 1: (0.28, 0.89, -0.37) + Axis 2: (0.37, -0.45, -0.81) + Axis 3: (0.88, -0.09, 0.46) Rotation applied: x=-99.5°, y=-19.4°, z=-91.5°. diff --git a/1000K/text/rot_92.txt b/1000K/text/rot_92.txt index 6ead0589082b95dddfe202ca4479b39a3f5982c0..f8b6c791ceb9419fd0df1b92cc3bb900822664c4 100644 --- a/1000K/text/rot_92.txt +++ b/1000K/text/rot_92.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (37.13, 82.77, -1.23) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (15.59, 45.33, -4.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.26, -0.62) - Axis 2: (0.65, 0.49, -0.58) - Axis 3: (-0.16, 0.83, 0.53) + Axis 1: (-0.37, 0.55, 0.74) + Axis 2: (0.74, 0.66, -0.12) + Axis 3: (0.55, -0.51, 0.66) Rotation applied: x=161.7°, y=-34.0°, z=116.5°. diff --git a/1000K/text/rot_93.txt b/1000K/text/rot_93.txt index 8d6373aa50d603226a5aa5c1709b46ed1ecead37..d2a520d2f852b4ba6d35fbd3c2e731d34774319f 100644 --- a/1000K/text/rot_93.txt +++ b/1000K/text/rot_93.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-22.35, -49.66, -72.56) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-14.17, -21.51, -40.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.85, -0.40) - Axis 2: (0.81, 0.48, 0.32) - Axis 3: (0.46, -0.21, -0.86) + Axis 1: (-0.77, 0.03, 0.64) + Axis 2: (0.43, 0.77, 0.48) + Axis 3: (-0.48, 0.64, -0.60) Rotation applied: x=-173.6°, y=55.0°, z=-0.7°. diff --git a/1000K/text/rot_94.txt b/1000K/text/rot_94.txt index bd7d300270dea0683bcd2a191aa19de6b987334f..a86165a63f011ec6f1512d1867dff2b7cce9df34 100644 --- a/1000K/text/rot_94.txt +++ b/1000K/text/rot_94.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (42.22, -29.12, -74.83) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (27.06, -12.58, -37.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.45, -0.36) - Axis 2: (-0.20, -0.37, 0.91) - Axis 3: (-0.54, 0.81, 0.21) + Axis 1: (0.38, -0.91, 0.15) + Axis 2: (-0.12, 0.12, 0.99) + Axis 3: (0.92, 0.40, 0.06) Rotation applied: x=-120.8°, y=-1.0°, z=-54.2°. diff --git a/1000K/text/rot_95.txt b/1000K/text/rot_95.txt index eecf40024dd74040bdf11d9e99f9021e270e2608..afa06e644baec13f3a9723e8c829b080f853cbd0 100644 --- a/1000K/text/rot_95.txt +++ b/1000K/text/rot_95.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (12.59, 57.22, 69.27) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (10.46, 33.12, 33.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.50, 0.61) - Axis 2: (-0.66, -0.10, -0.74) - Axis 3: (-0.44, 0.86, 0.27) + Axis 1: (-0.69, 0.72, -0.02) + Axis 2: (0.23, 0.25, 0.94) + Axis 3: (0.69, 0.64, -0.33) Rotation applied: x=76.4°, y=-2.6°, z=119.0°. diff --git a/1000K/text/rot_96.txt b/1000K/text/rot_96.txt index 9ef80d67d9d060b1d4b388b18985246fd79810ad..4ec008858a53383f7f9a5f76e8ede7c394e1812c 100644 --- a/1000K/text/rot_96.txt +++ b/1000K/text/rot_96.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-35.57, 36.80, -74.91) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-13.42, 20.52, -41.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.12, 0.31) - Axis 2: (-0.22, 0.92, -0.31) - Axis 3: (-0.25, -0.37, -0.90) + Axis 1: (0.18, 0.71, 0.68) + Axis 2: (-0.58, 0.63, -0.51) + Axis 3: (0.79, 0.30, -0.53) Rotation applied: x=-165.6°, y=57.7°, z=-99.5°. diff --git a/1000K/text/rot_97.txt b/1000K/text/rot_97.txt index 02e4c85629f8c16ed2e30ad3586e3cd8f09477ee..0a8e934550cb1cfbd534f8f12961fcf7e4690da9 100644 --- a/1000K/text/rot_97.txt +++ b/1000K/text/rot_97.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (10.80, 83.06, 34.86) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (2.25, 42.35, 22.80) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.32, 0.77) - Axis 2: (-0.51, 0.86, -0.01) - Axis 3: (0.66, 0.40, 0.64) + Axis 1: (-0.83, -0.03, -0.56) + Axis 2: (0.03, -1.00, 0.01) + Axis 3: (-0.56, -0.01, 0.83) Rotation applied: x=-42.3°, y=-45.7°, z=14.8°. diff --git a/1000K/text/rot_98.txt b/1000K/text/rot_98.txt index 74dd6fd7501f346438e857a1480a02c6d2ca5c9b..a3a200365ef635bf29c7ae4cf41864fdc15abdbb 100644 --- a/1000K/text/rot_98.txt +++ b/1000K/text/rot_98.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (-9.39, -70.79, 55.95) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (-8.79, -39.65, 25.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.38, -0.69) - Axis 2: (-0.64, -0.27, 0.72) - Axis 3: (0.46, -0.88, 0.08) + Axis 1: (-0.71, 0.68, 0.19) + Axis 2: (-0.20, -0.44, 0.87) + Axis 3: (0.68, 0.58, 0.45) Rotation applied: x=81.2°, y=8.6°, z=-59.3°. diff --git a/1000K/text/rot_99.txt b/1000K/text/rot_99.txt index 421c9fd572d42e45af5c4ff0fc4b830cd41381e3..3835f5aecf9b824e1c63ed213844f73e86c37da5 100644 --- a/1000K/text/rot_99.txt +++ b/1000K/text/rot_99.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.3 Å in y, and 18.2 Å in z, enclosing a volume of 5979.8 ų. -Its center of mass is located at (13.99, 35.12, -82.47) Å. -The radius of gyration is 7.36 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1022.7 Ų, leading to a sphericity of 1.558. -Asphericity β = 1.960, acylindricity γ = 1.343; axis ratios (long:mid:short) ≈ 1.08:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.36 Å (mean 9.79 ± 3.57). -Coordination variance is 2.33. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 28.8°), spanning 39.1° to 177.5°. +The nanoparticle spans about 18.4 Å in x, 18.6 Å in y, and 17.8 Å in z, enclosing a volume of 6068.6 ų. +Its center of mass is located at (11.54, 21.89, -41.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 973.1 Ų, leading to a sphericity of 1.653. +Asphericity β = 2.239, acylindricity γ = 1.285; axis ratios (long:mid:short) ≈ 1.09:1.04:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.60 ± 3.49). +Coordination variance is 2.66. +The mean Ti–O bond length is 2.05 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 104.8° (std 30.5°), spanning 22.4° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.52, -0.42) - Axis 2: (0.29, -0.82, 0.50) - Axis 3: (-0.60, 0.25, 0.76) + Axis 1: (-0.63, 0.58, 0.52) + Axis 2: (-0.27, 0.46, -0.85) + Axis 3: (0.73, 0.67, 0.14) Rotation applied: x=-104.5°, y=36.4°, z=-25.2°. diff --git a/100K/text/rot_0.txt b/100K/text/rot_0.txt index e3fd83312071df98989aa2f08743f1248eebfb72..2aeeba601e33437f049346912e0dcf993683a8e8 100644 --- a/100K/text/rot_0.txt +++ b/100K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (25.37, 25.37, 32.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, -0.38, 0.93) - Axis 2: (-0.44, 0.83, 0.34) - Axis 3: (0.90, 0.41, 0.16) + Axis 1: (0.89, -0.41, -0.22) + Axis 2: (-0.30, -0.87, 0.39) + Axis 3: (-0.35, -0.28, -0.89) Rotation applied: x=0°, y=0°, z=0°. diff --git a/100K/text/rot_1.txt b/100K/text/rot_1.txt index 2ea6ff3c10b0abb3449303b12dcc2fd0a931911b..256191d9d89ca301c71c6b23959df812706ca777 100644 --- a/100K/text/rot_1.txt +++ b/100K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-59.08, -31.38, 61.26) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-35.19, -12.97, 30.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.65, 0.08) - Axis 2: (0.20, 0.11, 0.97) - Axis 3: (0.63, 0.75, -0.22) + Axis 1: (-0.50, -0.56, -0.66) + Axis 2: (0.25, -0.82, 0.51) + Axis 3: (0.83, -0.09, -0.55) Rotation applied: x=63.2°, y=13.5°, z=-132.5°. diff --git a/100K/text/rot_10.txt b/100K/text/rot_10.txt index 9205e3ffebce0d2bac7dc5d1227268be33efd1a1..3193ab596601f86b9bc9cc2831971b7b3d889f2f 100644 --- a/100K/text/rot_10.txt +++ b/100K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (15.44, -42.30, -78.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (2.62, -24.09, -41.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.67, -0.15) - Axis 2: (-0.68, 0.73, 0.04) - Axis 3: (-0.08, -0.13, 0.99) + Axis 1: (-0.47, 0.69, -0.55) + Axis 2: (0.86, 0.20, -0.48) + Axis 3: (0.22, 0.70, 0.68) Rotation applied: x=-128.7°, y=60.8°, z=118.5°. diff --git a/100K/text/rot_100.txt b/100K/text/rot_100.txt index 8de438a551dcca6684a3b703bc3d741519662d4b..c4fe95dce9f4502ff6b14d025f0463ed34c5ea41 100644 --- a/100K/text/rot_100.txt +++ b/100K/text/rot_100.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-12.23, -88.65, 14.79) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-6.68, -47.63, 2.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, 0.41, 0.83) - Axis 2: (0.81, 0.30, -0.51) - Axis 3: (-0.46, 0.86, -0.22) + Axis 1: (-0.94, 0.25, 0.24) + Axis 2: (0.15, -0.34, 0.93) + Axis 3: (0.31, 0.91, 0.28) Rotation applied: x=124.2°, y=1.9°, z=-39.9°. diff --git a/100K/text/rot_101.txt b/100K/text/rot_101.txt index 79a0540081fcc2aa6651e1012968a31e54d752fb..53d24c9070031ea10e6d7d7a5a25e70e44d30083 100644 --- a/100K/text/rot_101.txt +++ b/100K/text/rot_101.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-11.59, -66.34, 60.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-10.11, -31.76, 34.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.38, 0.81) - Axis 2: (0.77, -0.28, 0.57) - Axis 3: (-0.44, -0.88, 0.17) + Axis 1: (-0.86, -0.31, -0.39) + Axis 2: (0.41, -0.89, -0.20) + Axis 3: (-0.29, -0.33, 0.90) Rotation applied: x=13.9°, y=5.3°, z=-138.2°. diff --git a/100K/text/rot_102.txt b/100K/text/rot_102.txt index 5227f87b25694e56ea286736f93bc0d0dfb5d089..76b89c83713d33c006c695999f7cc2e5fdc0c7db 100644 --- a/100K/text/rot_102.txt +++ b/100K/text/rot_102.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (23.44, -64.16, -59.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (7.96, -37.12, -29.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.86, 0.28) - Axis 2: (-0.90, 0.42, -0.07) - Axis 3: (0.06, 0.28, 0.96) + Axis 1: (-0.74, 0.21, -0.64) + Axis 2: (0.67, 0.24, -0.70) + Axis 3: (-0.00, 0.95, 0.32) Rotation applied: x=-73.7°, y=62.6°, z=-170.9°. diff --git a/100K/text/rot_103.txt b/100K/text/rot_103.txt index 8ee15ea43317b64ba78168898528893c6cf96a61..3cd2369a0ab077886340a94f59a87ac888718360 100644 --- a/100K/text/rot_103.txt +++ b/100K/text/rot_103.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-85.70, -24.48, -16.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-43.66, -14.40, -14.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.04, 0.99) - Axis 2: (-0.72, 0.69, 0.06) - Axis 3: (0.68, 0.73, -0.12) + Axis 1: (0.19, -0.98, 0.06) + Axis 2: (-0.63, -0.07, 0.78) + Axis 3: (0.76, 0.18, 0.63) Rotation applied: x=151.6°, y=-4.2°, z=-106.9°. diff --git a/100K/text/rot_104.txt b/100K/text/rot_104.txt index 424fbea9da593136d3e684d2488ba65e005a4bac..bbe9501a07e74942eb465a84bf541c998d16c13c 100644 --- a/100K/text/rot_104.txt +++ b/100K/text/rot_104.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-0.63, 90.71, 0.05) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.13, 47.79, 5.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 0.32, 0.95) - Axis 2: (0.85, -0.48, 0.22) - Axis 3: (0.52, 0.82, -0.24) + Axis 1: (-1.00, -0.08, 0.01) + Axis 2: (0.05, -0.47, 0.88) + Axis 3: (-0.07, 0.88, 0.47) Rotation applied: x=-39.6°, y=6.4°, z=31.8°. diff --git a/100K/text/rot_105.txt b/100K/text/rot_105.txt index d06b69ab30df52a1588267bed318f6640618361b..2d3562d499158e0ed648c4a55b032ee8608b6e31 100644 --- a/100K/text/rot_105.txt +++ b/100K/text/rot_105.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (36.71, -33.94, -75.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (20.29, -22.91, -37.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.80, -0.24) - Axis 2: (0.82, 0.43, -0.38) - Axis 3: (0.20, 0.41, 0.89) + Axis 1: (0.80, 0.55, 0.23) + Axis 2: (0.11, -0.52, 0.85) + Axis 3: (0.59, -0.65, -0.48) Rotation applied: x=-93.5°, y=39.0°, z=-133.7°. diff --git a/100K/text/rot_106.txt b/100K/text/rot_106.txt index 9c144031b891c7d6f40fc45fb643c05135d02109..d383743312a7fa104253127467ef2e1fb848db0b 100644 --- a/100K/text/rot_106.txt +++ b/100K/text/rot_106.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-40.71, 0.02, -81.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-26.63, 0.19, -40.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.27, 0.13) - Axis 2: (-0.14, 0.78, 0.61) - Axis 3: (-0.26, 0.57, -0.78) + Axis 1: (0.22, -0.97, -0.03) + Axis 2: (-0.57, -0.15, 0.81) + Axis 3: (0.79, 0.17, 0.59) Rotation applied: x=-103.9°, y=25.4°, z=109.5°. diff --git a/100K/text/rot_107.txt b/100K/text/rot_107.txt index 641d14400ace004adcec0a2980f23c8a60d5640c..42ddb979a9bac41e014099b5e3532c8b66481e1d 100644 --- a/100K/text/rot_107.txt +++ b/100K/text/rot_107.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-17.25, -88.66, 8.40) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-8.02, -46.37, 10.12) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.32, 0.86) - Axis 2: (-0.57, 0.66, 0.50) - Axis 3: (0.73, 0.68, -0.07) + Axis 1: (-0.90, 0.14, 0.41) + Axis 2: (0.42, 0.47, 0.78) + Axis 3: (0.09, -0.87, 0.48) Rotation applied: x=-47.7°, y=-17.0°, z=-159.9°. diff --git a/100K/text/rot_108.txt b/100K/text/rot_108.txt index d3a05a57d5576f9ef8ca932cb02edd4c89307c7e..2a35da0ae0ff498da6981af1d88e2da124fcb019 100644 --- a/100K/text/rot_108.txt +++ b/100K/text/rot_108.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (75.41, 42.92, 26.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (40.43, 18.74, 18.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.28, 0.94) - Axis 2: (-0.06, 0.95, 0.30) - Axis 3: (0.98, 0.12, -0.19) + Axis 1: (0.62, -0.68, -0.39) + Axis 2: (-0.38, -0.70, 0.61) + Axis 3: (0.69, 0.23, 0.69) Rotation applied: x=-10.8°, y=17.0°, z=-19.1°. diff --git a/100K/text/rot_109.txt b/100K/text/rot_109.txt index 163fc9f8c6acf498c3a2216b3432e66213dc2c5c..99b899845e8551c4200a0f6028a0d0b4cdfb63fd 100644 --- a/100K/text/rot_109.txt +++ b/100K/text/rot_109.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-22.62, 16.28, -86.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-7.69, 5.02, -47.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.27, 0.58) - Axis 2: (-0.06, -0.93, 0.35) - Axis 3: (0.64, 0.23, 0.73) + Axis 1: (-0.46, -0.88, -0.13) + Axis 2: (-0.86, 0.48, -0.17) + Axis 3: (-0.21, -0.03, 0.98) Rotation applied: x=-154.4°, y=30.4°, z=-133.6°. diff --git a/100K/text/rot_11.txt b/100K/text/rot_11.txt index 575c61bccdada67270ebe1ce8b3b5c77498457f5..34f8f0e3905c428deaf8e4d0b2a2a1ffa27d7ee4 100644 --- a/100K/text/rot_11.txt +++ b/100K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (11.16, -83.09, 34.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (0.28, -43.90, 19.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.19, 0.62) - Axis 2: (-0.64, 0.13, -0.76) - Axis 3: (-0.06, 0.97, 0.22) + Axis 1: (-0.44, -0.46, -0.77) + Axis 2: (0.85, -0.48, -0.20) + Axis 3: (0.27, 0.75, -0.61) Rotation applied: x=21.0°, y=31.9°, z=-105.8°. diff --git a/100K/text/rot_110.txt b/100K/text/rot_110.txt index b3cf5fe89fd544f5f0ee3f4d802f2ecedbf46255..e80d323f67ee3676f4a3216ad12052d822ad6efd 100644 --- a/100K/text/rot_110.txt +++ b/100K/text/rot_110.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-46.40, 2.40, 77.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-29.36, 0.25, 38.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.14, -0.21) - Axis 2: (0.00, 0.84, 0.54) - Axis 3: (0.25, 0.52, -0.81) + Axis 1: (-0.11, -0.99, 0.05) + Axis 2: (0.52, -0.01, 0.85) + Axis 3: (0.85, -0.12, -0.52) Rotation applied: x=82.2°, y=-29.2°, z=-105.7°. diff --git a/100K/text/rot_111.txt b/100K/text/rot_111.txt index 2e101905a64fec34f6e04e85003716842a4dff0e..7a715c483ae33227c9fbdb93e8e6fbf03272d67e 100644 --- a/100K/text/rot_111.txt +++ b/100K/text/rot_111.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-30.87, -63.89, 56.51) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-17.58, -29.57, 33.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, 0.39, 0.92) - Axis 2: (-0.63, 0.71, -0.32) - Axis 3: (0.78, 0.59, -0.21) + Axis 1: (-0.96, 0.20, -0.18) + Axis 2: (0.12, 0.92, 0.36) + Axis 3: (0.24, 0.33, -0.91) Rotation applied: x=0.6°, y=-3.1°, z=-167.4°. diff --git a/100K/text/rot_112.txt b/100K/text/rot_112.txt index cd8109b34476ff5b2fcb092ed1bbcb1a0add1fc4..d169a527d04c63d2d2afd05aabb7108d0bfbad21 100644 --- a/100K/text/rot_112.txt +++ b/100K/text/rot_112.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (3.09, 41.60, -80.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-0.85, 26.61, -40.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.77, 0.01) - Axis 2: (0.49, 0.40, 0.77) - Axis 3: (0.59, 0.50, -0.63) + Axis 1: (0.77, 0.58, 0.24) + Axis 2: (-0.55, 0.42, 0.72) + Axis 3: (0.32, -0.69, 0.65) Rotation applied: x=-111.1°, y=13.2°, z=40.6°. diff --git a/100K/text/rot_113.txt b/100K/text/rot_113.txt index e1a74ec63345d8d3777e3571d1dba0db99c9ef09..8ef8fe0407f45d67102991f350d94cf9e0b8b6ce 100644 --- a/100K/text/rot_113.txt +++ b/100K/text/rot_113.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-30.39, -45.17, 72.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-16.87, -28.50, 34.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.80, -0.32) - Axis 2: (-0.81, 0.34, 0.48) - Axis 3: (0.27, -0.50, 0.82) + Axis 1: (-0.84, 0.53, -0.12) + Axis 2: (0.14, 0.42, 0.90) + Axis 3: (0.53, 0.74, -0.42) Rotation applied: x=89.9°, y=-31.6°, z=-45.2°. diff --git a/100K/text/rot_114.txt b/100K/text/rot_114.txt index a87b314c010e3cfb820d281d2c8b1df7a91662c1..19fa219cfe0a49d47312ec91aaf734c1a551236a 100644 --- a/100K/text/rot_114.txt +++ b/100K/text/rot_114.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-5.49, 49.74, -75.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.50, 23.19, -42.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.10, 0.51) - Axis 2: (-0.15, -0.99, -0.05) - Axis 3: (0.50, -0.12, 0.86) + Axis 1: (0.45, 0.72, 0.53) + Axis 2: (0.80, -0.59, 0.11) + Axis 3: (0.39, 0.37, -0.84) Rotation applied: x=-168.8°, y=53.1°, z=-147.1°. diff --git a/100K/text/rot_115.txt b/100K/text/rot_115.txt index f2a80480d5ce6eb68d6cc279b28ac5e71582acdd..77d721cdb225605ca8fa43c3acd55ab27f994a6e 100644 --- a/100K/text/rot_115.txt +++ b/100K/text/rot_115.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (16.79, -19.08, -87.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (10.88, -4.68, -46.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, -0.86, 0.50) - Axis 2: (0.76, 0.25, 0.60) - Axis 3: (0.64, -0.44, -0.63) + Axis 1: (-0.99, 0.10, -0.13) + Axis 2: (0.05, 0.96, 0.29) + Axis 3: (0.15, 0.28, -0.95) Rotation applied: x=-143.5°, y=17.7°, z=-16.9°. diff --git a/100K/text/rot_116.txt b/100K/text/rot_116.txt index 80f11e0172818603a51e01a1edd059acd9a61d3d..b3d7b96feb63a4a19305e09a26a6fbe2d8bda678 100644 --- a/100K/text/rot_116.txt +++ b/100K/text/rot_116.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (57.84, -69.01, -10.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (27.07, -38.55, -9.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.74, -0.48) - Axis 2: (0.18, -0.61, 0.77) - Axis 3: (0.86, -0.28, -0.42) + Axis 1: (-0.39, -0.36, 0.85) + Axis 2: (-0.89, -0.07, -0.44) + Axis 3: (-0.22, 0.93, 0.30) Rotation applied: x=111.2°, y=46.2°, z=1.1°. diff --git a/100K/text/rot_117.txt b/100K/text/rot_117.txt index e7d3325ba03788442deb998b90145415a2c8c69b..7226a4215e96c5003209c89b3bda90999ee755fb 100644 --- a/100K/text/rot_117.txt +++ b/100K/text/rot_117.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-84.78, -27.30, 17.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-44.74, -17.29, 4.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, 0.31, 0.86) - Axis 2: (-0.72, 0.69, 0.10) - Axis 3: (0.56, 0.66, -0.51) + Axis 1: (0.27, -0.93, 0.26) + Axis 2: (-0.36, 0.15, 0.92) + Axis 3: (0.89, 0.34, 0.29) Rotation applied: x=137.8°, y=-23.7°, z=-101.6°. diff --git a/100K/text/rot_118.txt b/100K/text/rot_118.txt index e73f031eced54f985872861aae3d18c540befb84..00e43a6f577599c44159fcb5095d1cfbeb2b1764 100644 --- a/100K/text/rot_118.txt +++ b/100K/text/rot_118.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (15.61, -75.81, 47.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (5.69, -37.56, 29.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, 0.21, 0.97) - Axis 2: (0.94, -0.30, 0.14) - Axis 3: (0.32, 0.93, -0.18) + Axis 1: (-0.95, -0.32, -0.05) + Axis 2: (-0.30, 0.81, 0.50) + Axis 3: (0.12, -0.49, 0.86) Rotation applied: x=-10.2°, y=-6.0°, z=-135.2°. diff --git a/100K/text/rot_119.txt b/100K/text/rot_119.txt index 25aa7806f33eda3a079a724872e0ef76f376e99e..c85d3c3f64ff88912e591ad72883561fbaedaba0 100644 --- a/100K/text/rot_119.txt +++ b/100K/text/rot_119.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-52.06, 72.68, 15.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-23.86, 41.53, 4.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.82, -0.21) - Axis 2: (0.13, -0.32, -0.94) - Axis 3: (0.84, -0.47, 0.27) + Axis 1: (-0.42, -0.01, -0.91) + Axis 2: (-0.90, -0.15, 0.42) + Axis 3: (0.14, -0.99, -0.05) Rotation applied: x=83.6°, y=41.4°, z=157.2°. diff --git a/100K/text/rot_12.txt b/100K/text/rot_12.txt index ec2c862c5deb77af6b7f987a305ccd8dd09f304f..16d3986fc9b1efa46d68ac5f2347c755139808e0 100644 --- a/100K/text/rot_12.txt +++ b/100K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-88.04, -2.50, -21.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.57, -3.77, -6.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.66, 0.60) - Axis 2: (0.29, 0.53, 0.80) - Axis 3: (0.84, -0.54, 0.05) + Axis 1: (-0.25, 0.77, 0.59) + Axis 2: (-0.30, 0.52, -0.80) + Axis 3: (0.92, 0.37, -0.10) Rotation applied: x=-73.1°, y=-18.2°, z=131.6°. diff --git a/100K/text/rot_120.txt b/100K/text/rot_120.txt index c60800bc951e4400fe3585f32b213c63979fd3ac..f44c096c1fd3cc4b58a52c5dbe6bf72b30c64b68 100644 --- a/100K/text/rot_120.txt +++ b/100K/text/rot_120.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-51.03, -63.39, -40.07) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-22.86, -37.40, -19.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.79, 0.21) - Axis 2: (-0.22, 0.10, -0.97) - Axis 3: (0.78, 0.61, -0.12) + Axis 1: (-0.31, -0.40, 0.86) + Axis 2: (0.94, -0.24, 0.23) + Axis 3: (-0.11, -0.88, -0.45) Rotation applied: x=-126.8°, y=-32.2°, z=-135.3°. diff --git a/100K/text/rot_121.txt b/100K/text/rot_121.txt index 9ea195e6f83527befb52d5db7d99044831179160..640a387189514174ad85b54188d3617410d66c91 100644 --- a/100K/text/rot_121.txt +++ b/100K/text/rot_121.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-38.72, 38.76, 72.29) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-15.23, 22.43, 39.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.20, -0.67) - Axis 2: (-0.47, -0.58, 0.67) - Axis 3: (-0.52, 0.79, 0.32) + Axis 1: (-0.04, -0.92, 0.38) + Axis 2: (1.00, -0.05, -0.02) + Axis 3: (0.04, 0.38, 0.92) Rotation applied: x=25.7°, y=0.3°, z=104.9°. diff --git a/100K/text/rot_122.txt b/100K/text/rot_122.txt index ac15476d0f29cdae46eb6bf0523777ff8f89d5f7..3866e2ebddd5d1ef2e11697de499ac6d52edab93 100644 --- a/100K/text/rot_122.txt +++ b/100K/text/rot_122.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-19.20, -82.48, 32.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-6.25, -45.79, 13.48) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.68, 0.66) - Axis 2: (0.93, 0.35, 0.09) - Axis 3: (0.17, -0.64, 0.75) + Axis 1: (-0.84, 0.06, -0.55) + Axis 2: (0.55, 0.06, -0.83) + Axis 3: (0.02, 1.00, 0.08) Rotation applied: x=137.2°, y=-45.0°, z=-36.8°. diff --git a/100K/text/rot_123.txt b/100K/text/rot_123.txt index 44a5afcdef01c000e84bc7de2fa5dac5eb7171f7..38f9b37a74bc9c678e39fa8340b06079457b77be 100644 --- a/100K/text/rot_123.txt +++ b/100K/text/rot_123.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (0.39, -14.57, 89.53) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-2.90, -12.52, 46.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.65, 0.22) - Axis 2: (-0.42, 0.68, 0.61) - Axis 3: (-0.54, 0.35, -0.77) + Axis 1: (0.69, -0.72, -0.04) + Axis 2: (0.62, 0.55, 0.56) + Axis 3: (-0.38, -0.41, 0.83) Rotation applied: x=54.1°, y=-24.9°, z=-43.0°. diff --git a/100K/text/rot_124.txt b/100K/text/rot_124.txt index 5bf9ca131b0dfdf257feba21ed629470f5bdc9ba..2673e0dafddb1d3409d78313feb410c941e5ebb5 100644 --- a/100K/text/rot_124.txt +++ b/100K/text/rot_124.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-61.40, 50.61, -43.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-28.75, 27.12, -27.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, 0.49, -0.74) - Axis 2: (0.29, -0.87, -0.40) - Axis 3: (0.84, 0.03, 0.54) + Axis 1: (0.29, 0.74, 0.61) + Axis 2: (0.92, -0.04, -0.38) + Axis 3: (-0.25, 0.67, -0.69) Rotation applied: x=148.5°, y=42.0°, z=-147.1°. diff --git a/100K/text/rot_125.txt b/100K/text/rot_125.txt index 69e69495ddf43b9985651ceba89018e12635c286..3ffe0aa489ff1b552cd02d829e29a91913a3bb60 100644 --- a/100K/text/rot_125.txt +++ b/100K/text/rot_125.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (24.84, -67.03, 55.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (18.58, -33.46, 29.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.12, 0.07) - Axis 2: (0.14, 0.95, 0.29) - Axis 3: (0.03, -0.29, 0.96) + Axis 1: (0.08, 0.59, 0.80) + Axis 2: (0.72, 0.52, -0.46) + Axis 3: (-0.69, 0.62, -0.39) Rotation applied: x=93.5°, y=-79.5°, z=57.8°. diff --git a/100K/text/rot_126.txt b/100K/text/rot_126.txt index 2a96a87994b5ebee9bf7efd925bdc823be128990..07d5fecade8c3c0d233240f00b0aa3da8a83bd4b 100644 --- a/100K/text/rot_126.txt +++ b/100K/text/rot_126.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-42.74, -63.59, 48.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-23.47, -29.64, 29.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, 0.30, 0.95) - Axis 2: (-0.50, 0.82, -0.28) - Axis 3: (0.86, 0.49, -0.12) + Axis 1: (-0.91, 0.35, -0.20) + Axis 2: (0.23, 0.86, 0.46) + Axis 3: (0.33, 0.37, -0.87) Rotation applied: x=-4.3°, y=0.6°, z=-175.5°. diff --git a/100K/text/rot_127.txt b/100K/text/rot_127.txt index 5fc5e46f70f44c1d422d97baf338928938112a7e..a2a692bfdf03fd180a5ef01f79bad7b212c732a9 100644 --- a/100K/text/rot_127.txt +++ b/100K/text/rot_127.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-75.69, 49.54, -6.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-42.82, 21.37, -5.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.50, -0.56) - Axis 2: (0.03, -0.76, 0.65) - Axis 3: (-0.75, 0.41, 0.52) + Axis 1: (0.39, 0.34, -0.85) + Axis 2: (-0.01, -0.93, -0.38) + Axis 3: (0.92, -0.16, 0.36) Rotation applied: x=-169.6°, y=-48.2°, z=177.1°. diff --git a/100K/text/rot_128.txt b/100K/text/rot_128.txt index 138d460ed9577e2e307f9274896d6b1711e72552..d1cccc83bc0bece60aeb6ce84d12a11ba0659bcf 100644 --- a/100K/text/rot_128.txt +++ b/100K/text/rot_128.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (12.86, -37.63, 81.53) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.52, -22.26, 42.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.27, 0.37) - Axis 2: (0.15, 0.59, 0.79) - Axis 3: (-0.43, 0.76, -0.49) + Axis 1: (-0.18, 0.91, 0.36) + Axis 2: (0.92, 0.03, 0.39) + Axis 3: (0.34, 0.40, -0.85) Rotation applied: x=46.3°, y=-5.2°, z=-71.4°. diff --git a/100K/text/rot_129.txt b/100K/text/rot_129.txt index d2102cda31a64ebce50bdd422c76f97b8ebb879f..c990e69243b9b47fad59b249a22bb41f062c6238 100644 --- a/100K/text/rot_129.txt +++ b/100K/text/rot_129.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (67.32, -21.21, -56.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (32.44, -8.93, -34.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, -0.01, 0.93) - Axis 2: (-0.26, 0.96, 0.11) - Axis 3: (0.90, 0.28, -0.34) + Axis 1: (0.34, 0.94, -0.07) + Axis 2: (0.87, -0.29, 0.40) + Axis 3: (0.35, -0.20, -0.92) Rotation applied: x=173.0°, y=15.3°, z=44.5°. diff --git a/100K/text/rot_13.txt b/100K/text/rot_13.txt index d5d19b4256db989e9d5e52b113e0faf46c91eb07..a35864e70a5e8049242599d1af97673d813f22f3 100644 --- a/100K/text/rot_13.txt +++ b/100K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (14.14, -64.92, -61.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.73, -34.58, -33.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.49, -0.15) - Axis 2: (-0.44, 0.85, -0.28) - Axis 3: (-0.26, 0.18, 0.95) + Axis 1: (0.16, -0.60, 0.78) + Axis 2: (0.94, -0.15, -0.31) + Axis 3: (0.31, 0.78, 0.54) Rotation applied: x=-152.0°, y=77.6°, z=80.7°. diff --git a/100K/text/rot_130.txt b/100K/text/rot_130.txt index 643f0d110e2f457a68d366d8b277d736123a89c1..2be4c1fc5e0ee1b6eaf835a21f34a497d9d9fc6b 100644 --- a/100K/text/rot_130.txt +++ b/100K/text/rot_130.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (37.73, -9.24, 81.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (24.58, -7.24, 40.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.67, 0.07) - Axis 2: (-0.45, -0.57, 0.68) - Axis 3: (0.49, 0.48, 0.73) + Axis 1: (0.63, 0.77, -0.12) + Axis 2: (-0.44, 0.47, 0.77) + Axis 3: (-0.65, 0.43, -0.63) Rotation applied: x=72.1°, y=-20.5°, z=46.1°. diff --git a/100K/text/rot_131.txt b/100K/text/rot_131.txt index 23278ef52dfc9ed5f2992e4bd1682134f4db5252..f71de71349b41ddb6890112171375087339bf3be 100644 --- a/100K/text/rot_131.txt +++ b/100K/text/rot_131.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (16.86, 22.23, -86.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (5.46, 16.36, -44.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.64, -0.31) - Axis 2: (0.26, 0.64, 0.73) - Axis 3: (0.66, 0.43, -0.62) + Axis 1: (-0.63, -0.74, -0.23) + Axis 2: (-0.74, 0.48, 0.47) + Axis 3: (0.24, -0.47, 0.85) Rotation applied: x=-130.4°, y=13.6°, z=43.8°. diff --git a/100K/text/rot_132.txt b/100K/text/rot_132.txt index bbd809ad37fc58405b047a9ddd4f6506e21084ec..07753c61d795ed528be2195ad8ac84951efee36b 100644 --- a/100K/text/rot_132.txt +++ b/100K/text/rot_132.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (52.68, 73.79, -2.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (30.65, 36.64, -5.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.22, 0.52) - Axis 2: (0.56, 0.23, 0.79) - Axis 3: (-0.06, -0.95, 0.31) + Axis 1: (0.46, -0.39, 0.80) + Axis 2: (-0.28, 0.79, 0.55) + Axis 3: (0.85, 0.47, -0.25) Rotation applied: x=109.8°, y=39.1°, z=104.4°. diff --git a/100K/text/rot_133.txt b/100K/text/rot_133.txt index 6878824f90e48d59f4f7551338a450caaea2b9c5..de510070648c5849daac7d45c0a2337fc72fdd21 100644 --- a/100K/text/rot_133.txt +++ b/100K/text/rot_133.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (60.82, 45.19, 49.86) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (33.93, 26.53, 21.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.36, 0.61) - Axis 2: (-0.70, 0.51, -0.50) - Axis 3: (0.13, 0.78, 0.62) + Axis 1: (-0.52, 0.86, -0.01) + Axis 2: (0.09, 0.04, -1.00) + Axis 3: (0.85, 0.51, 0.10) Rotation applied: x=108.4°, y=-19.2°, z=101.3°. diff --git a/100K/text/rot_134.txt b/100K/text/rot_134.txt index 186e1c008f707d46a72a858ad8efea93ee72f7dd..7aec59f4a4254afe6765589a39b03d77449ae12b 100644 --- a/100K/text/rot_134.txt +++ b/100K/text/rot_134.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-52.79, -58.57, -44.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-30.83, -26.43, -25.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.47, -0.27) - Axis 2: (0.54, 0.66, -0.52) - Axis 3: (0.06, 0.58, 0.81) + Axis 1: (-0.43, -0.17, 0.89) + Axis 2: (-0.29, 0.96, 0.04) + Axis 3: (0.85, 0.24, 0.46) Rotation applied: x=135.9°, y=73.4°, z=-52.4°. diff --git a/100K/text/rot_135.txt b/100K/text/rot_135.txt index 96095a572d3421e87b96ab29d0f4ccbfceaf6d9e..96ef594bd07bd157bd74d9bded2deb855227c3d4 100644 --- a/100K/text/rot_135.txt +++ b/100K/text/rot_135.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (26.75, -29.67, -81.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (15.85, -20.61, -40.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.76, -0.13) - Axis 2: (0.71, 0.50, -0.49) - Axis 3: (0.31, 0.41, 0.86) + Axis 1: (0.78, 0.61, 0.12) + Axis 2: (0.29, -0.52, 0.80) + Axis 3: (0.55, -0.59, -0.58) Rotation applied: x=-102.6°, y=33.6°, z=-134.6°. diff --git a/100K/text/rot_136.txt b/100K/text/rot_136.txt index aa42ac2ce27757be1e9aa146dd35b41873e2119d..24bacfd7d0b4d08cbe5d5ddf8c6f24e096d6665d 100644 --- a/100K/text/rot_136.txt +++ b/100K/text/rot_136.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-41.33, -9.70, 80.16) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-23.73, -10.32, 40.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.72, -0.08) - Axis 2: (-0.71, 0.65, 0.26) - Axis 3: (0.13, -0.24, 0.96) + Axis 1: (-0.68, 0.64, -0.36) + Axis 2: (-0.23, -0.65, -0.72) + Axis 3: (0.70, 0.41, -0.59) Rotation applied: x=75.7°, y=-48.2°, z=-50.1°. diff --git a/100K/text/rot_137.txt b/100K/text/rot_137.txt index c04f54cf3a95f78b426563a16f85c67b242a6a50..cefb2882caf741b431373c84ee06a7fa6c6f2b6d 100644 --- a/100K/text/rot_137.txt +++ b/100K/text/rot_137.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-14.61, 66.56, -59.87) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-6.29, 39.00, -27.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.86, 0.50) - Axis 2: (0.91, -0.11, 0.40) - Axis 3: (0.39, 0.50, -0.77) + Axis 1: (-0.97, -0.17, 0.16) + Axis 2: (0.11, 0.25, 0.96) + Axis 3: (-0.21, 0.95, -0.23) Rotation applied: x=-76.0°, y=30.9°, z=28.5°. diff --git a/100K/text/rot_138.txt b/100K/text/rot_138.txt index 3e65963514c906e22bb5c877454b7c835cd75cdc..930dfba2cdbceaaa80ae2e620474b511f8f8e6e9 100644 --- a/100K/text/rot_138.txt +++ b/100K/text/rot_138.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (88.99, 17.42, -2.34) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (46.35, 11.17, -6.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.10, 0.96) - Axis 2: (-0.65, 0.75, -0.11) - Axis 3: (0.71, 0.65, 0.27) + Axis 1: (-0.11, 0.99, 0.12) + Axis 2: (-0.51, 0.04, -0.86) + Axis 3: (0.85, 0.16, -0.49) Rotation applied: x=145.0°, y=-11.0°, z=68.9°. diff --git a/100K/text/rot_139.txt b/100K/text/rot_139.txt index 270479f0c33414f2f95bbf34ee490c6d9f133482..3d40cdbfb66faf9b8c0753343d0a346e41f4a0c1 100644 --- a/100K/text/rot_139.txt +++ b/100K/text/rot_139.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (53.55, 21.26, -70.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (29.88, 5.66, -37.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.73, 0.12) - Axis 2: (0.74, 0.66, 0.14) - Axis 3: (-0.02, -0.18, 0.98) + Axis 1: (0.61, 0.39, 0.69) + Axis 2: (-0.11, 0.90, -0.41) + Axis 3: (0.78, -0.18, -0.60) Rotation applied: x=-132.2°, y=70.6°, z=-156.5°. diff --git a/100K/text/rot_14.txt b/100K/text/rot_14.txt index dde7e343b5a3ff83f943cd17a72337a7b380236e..72a7056a5025d258a9897f6314fbd6c3daecda37 100644 --- a/100K/text/rot_14.txt +++ b/100K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (36.24, -56.67, 60.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (14.61, -28.91, 35.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.17, 0.89) - Axis 2: (-0.90, -0.21, -0.39) - Axis 3: (-0.12, 0.96, -0.25) + Axis 1: (-0.63, -0.75, -0.21) + Axis 2: (-0.77, 0.57, 0.29) + Axis 3: (0.10, -0.34, 0.93) Rotation applied: x=5.2°, y=-3.2°, z=-106.9°. diff --git a/100K/text/rot_140.txt b/100K/text/rot_140.txt index a579b80bebe8f2f676f942b6f8f00b109ee72327..5e32cb333c4b1da999462c810bef7250d45c02ad 100644 --- a/100K/text/rot_140.txt +++ b/100K/text/rot_140.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (35.74, 23.64, -79.95) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (19.56, 17.88, -40.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 1.00, -0.08) - Axis 2: (-0.56, -0.08, -0.83) - Axis 3: (0.83, -0.02, -0.56) + Axis 1: (-0.94, -0.01, -0.34) + Axis 2: (-0.24, 0.73, 0.64) + Axis 3: (0.24, 0.68, -0.69) Rotation applied: x=-116.6°, y=7.9°, z=1.6°. diff --git a/100K/text/rot_141.txt b/100K/text/rot_141.txt index 46214dcbb27259873e88a9837838a860d18e0903..ab969b889d6192a0f683a3b93f2b89e408a49943 100644 --- a/100K/text/rot_141.txt +++ b/100K/text/rot_141.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (82.29, 28.79, -25.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.48, 9.85, -12.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.65, -0.33) - Axis 2: (0.44, 0.73, 0.53) - Axis 3: (0.58, 0.21, -0.78) + Axis 1: (0.04, 0.43, 0.90) + Axis 2: (0.07, 0.90, -0.43) + Axis 3: (1.00, -0.08, -0.01) Rotation applied: x=-1.4°, y=68.8°, z=-22.0°. diff --git a/100K/text/rot_142.txt b/100K/text/rot_142.txt index 4c9ff9a438b8f93948a780db14fcb25b45040e43..f17a571454f3715f843442a259d728e58e505679 100644 --- a/100K/text/rot_142.txt +++ b/100K/text/rot_142.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-44.69, 47.14, 63.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.44, 26.48, 29.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.66, -0.46) - Axis 2: (0.47, 0.75, 0.47) - Axis 3: (0.65, 0.07, -0.76) + Axis 1: (-0.74, -0.67, 0.09) + Axis 2: (0.25, -0.15, 0.96) + Axis 3: (-0.63, 0.73, 0.28) Rotation applied: x=99.4°, y=-27.9°, z=-154.1°. diff --git a/100K/text/rot_143.txt b/100K/text/rot_143.txt index 7d3fe5e283e5ca4ce2824a573f022da1cdc343e5..0e0c267d321d8ac321a27886026f176399bda755 100644 --- a/100K/text/rot_143.txt +++ b/100K/text/rot_143.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (71.85, 22.78, 50.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (37.76, 17.33, 24.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.82, 0.39) - Axis 2: (-0.86, 0.50, 0.12) - Axis 3: (0.30, 0.29, 0.91) + Axis 1: (-0.53, 0.53, 0.66) + Axis 2: (-0.27, 0.63, -0.73) + Axis 3: (0.80, 0.57, 0.19) Rotation applied: x=121.9°, y=-60.3°, z=102.7°. diff --git a/100K/text/rot_144.txt b/100K/text/rot_144.txt index 0bcce07f4afc7370011d9ba6e5f3633ecda31294..b53ca6a5f718427665c9b87bde5dee216e083080 100644 --- a/100K/text/rot_144.txt +++ b/100K/text/rot_144.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-76.57, 4.80, 48.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-42.55, 6.25, 21.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.82, -0.28) - Axis 2: (-0.04, -0.34, -0.94) - Axis 3: (0.87, 0.46, -0.20) + Axis 1: (0.52, 0.58, 0.62) + Axis 2: (0.13, 0.67, -0.73) + Axis 3: (0.84, -0.46, -0.27) Rotation applied: x=84.4°, y=13.6°, z=-145.2°. diff --git a/100K/text/rot_145.txt b/100K/text/rot_145.txt index 80423c5045f55d673f350ba2468513a8cfb18932..47340b72c0d9fbc2a1d9c0b42230c5639d9c92e3 100644 --- a/100K/text/rot_145.txt +++ b/100K/text/rot_145.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-40.41, 0.27, 81.21) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-24.51, 4.68, 41.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.89, 0.13) - Axis 2: (-0.55, -0.15, -0.82) - Axis 3: (0.71, 0.43, -0.56) + Axis 1: (0.85, 0.41, 0.33) + Axis 2: (0.15, -0.79, 0.60) + Axis 3: (0.51, -0.46, -0.73) Rotation applied: x=60.1°, y=-8.1°, z=-153.3°. diff --git a/100K/text/rot_146.txt b/100K/text/rot_146.txt index 55bd079603f4738bf5cd915a252ed82afbb951a3..98552a07e8f81e261ca761d5639d7be42fe65371 100644 --- a/100K/text/rot_146.txt +++ b/100K/text/rot_146.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-47.15, 75.50, 17.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-20.62, 41.59, 12.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.41, -0.84) - Axis 2: (-0.90, -0.08, 0.42) - Axis 3: (0.24, -0.91, 0.34) + Axis 1: (-0.57, -0.58, 0.58) + Axis 2: (-0.79, 0.20, -0.58) + Axis 3: (-0.22, 0.79, 0.57) Rotation applied: x=-6.9°, y=29.3°, z=77.7°. diff --git a/100K/text/rot_147.txt b/100K/text/rot_147.txt index 3c6837c34fd8617f11e97866809823df2e845df6..8e61095bcfabd9aabf47a2a95da8a6953ce8fb8d 100644 --- a/100K/text/rot_147.txt +++ b/100K/text/rot_147.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-14.23, -53.35, -71.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-1.80, -29.14, -38.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.11, 0.49) - Axis 2: (0.41, -0.39, 0.82) - Axis 3: (-0.28, -0.91, -0.29) + Axis 1: (0.12, -0.85, 0.51) + Axis 2: (0.94, 0.26, 0.21) + Axis 3: (-0.31, 0.45, 0.84) Rotation applied: x=-141.4°, y=-5.5°, z=-93.9°. diff --git a/100K/text/rot_148.txt b/100K/text/rot_148.txt index 42898457cb04c17d687e8ef5a65c42b1bdc7c067..b4b0e1c2803563e1e73dd4e249e88fefa2e4193c 100644 --- a/100K/text/rot_148.txt +++ b/100K/text/rot_148.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (43.95, -23.34, -75.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (22.33, -6.96, -42.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.66, -0.72) - Axis 2: (-0.36, -0.74, -0.57) - Axis 3: (0.90, -0.13, -0.41) + Axis 1: (-0.84, -0.49, -0.24) + Axis 2: (-0.50, 0.86, 0.00) + Axis 3: (-0.21, -0.12, 0.97) Rotation applied: x=-158.2°, y=7.1°, z=12.5°. diff --git a/100K/text/rot_149.txt b/100K/text/rot_149.txt index 162391b9767dbaee23b2f28721e8853e81a45a6a..fa36205cf7f0ec194ceda356372f65526b6161ab 100644 --- a/100K/text/rot_149.txt +++ b/100K/text/rot_149.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (85.85, 10.47, -27.34) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.72, -0.23, -15.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.88, -0.08) - Axis 2: (-0.66, -0.41, -0.63) - Axis 3: (0.58, 0.24, -0.78) + Axis 1: (0.21, 0.15, 0.97) + Axis 2: (0.31, 0.93, -0.21) + Axis 3: (0.93, -0.35, -0.15) Rotation applied: x=46.2°, y=76.3°, z=6.8°. diff --git a/100K/text/rot_15.txt b/100K/text/rot_15.txt index 4180606a045004633908c8c4ef9705c1f09352fe..7662b5e4ed535c465809647e5d8c17807301f112 100644 --- a/100K/text/rot_15.txt +++ b/100K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (61.69, -63.13, -20.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (29.03, -37.37, -8.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.82, 0.53) - Axis 2: (0.91, 0.05, 0.42) - Axis 3: (-0.37, 0.56, 0.74) + Axis 1: (0.50, 0.34, 0.80) + Axis 2: (-0.76, -0.27, 0.59) + Axis 3: (-0.41, 0.90, -0.12) Rotation applied: x=-16.9°, y=57.4°, z=-97.4°. diff --git a/100K/text/rot_150.txt b/100K/text/rot_150.txt index 30d58d269ffc145b1a4db374bd320e3a9831bbc9..6a076105f72e58ea5aa0e1d0739310b0853c68f4 100644 --- a/100K/text/rot_150.txt +++ b/100K/text/rot_150.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (83.64, 30.28, 17.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (42.22, 21.41, 8.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.94, 0.32) - Axis 2: (0.75, -0.26, -0.60) - Axis 3: (0.66, 0.20, 0.73) + Axis 1: (-0.22, 0.29, 0.93) + Axis 2: (-0.67, 0.65, -0.36) + Axis 3: (0.71, 0.70, -0.05) Rotation applied: x=-168.4°, y=-66.5°, z=49.8°. diff --git a/100K/text/rot_151.txt b/100K/text/rot_151.txt index c1ee8992daef11e455695fbe090a3c52d164f517..99f00b033c4a4fc8f447071251e8a2b6f84b275e 100644 --- a/100K/text/rot_151.txt +++ b/100K/text/rot_151.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (32.36, -15.56, -83.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (11.67, -7.93, -46.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.30, -0.58) - Axis 2: (0.49, -0.86, -0.18) - Axis 3: (0.44, 0.42, -0.79) + Axis 1: (0.09, -0.95, 0.30) + Axis 2: (0.99, 0.06, -0.13) + Axis 3: (0.11, 0.31, 0.95) Rotation applied: x=-160.5°, y=39.5°, z=76.7°. diff --git a/100K/text/rot_152.txt b/100K/text/rot_152.txt index a79b86afb987004e65e44190eaf92e71edf0a20a..ff14b44802f746a5047e6370ae10100c7c008cea 100644 --- a/100K/text/rot_152.txt +++ b/100K/text/rot_152.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (4.03, 88.79, 18.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (7.09, 45.96, 12.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.14, -0.76) - Axis 2: (0.73, -0.42, -0.53) - Axis 3: (0.25, 0.90, -0.37) + Axis 1: (0.71, 0.19, -0.68) + Axis 2: (0.63, -0.60, 0.49) + Axis 3: (-0.32, -0.77, -0.54) Rotation applied: x=0.3°, y=34.2°, z=48.4°. diff --git a/100K/text/rot_153.txt b/100K/text/rot_153.txt index 1df89e6dc4cfa833e6278201b675a1c7ea7f8f21..6dc4b0670b1e2243d8cd3bce83a0ac1b019fe749 100644 --- a/100K/text/rot_153.txt +++ b/100K/text/rot_153.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (21.68, 76.30, -44.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (16.97, 39.50, -21.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.31, -0.33) - Axis 2: (-0.41, 0.86, 0.29) - Axis 3: (-0.19, -0.39, 0.90) + Axis 1: (-0.41, 0.47, 0.78) + Axis 2: (-0.69, 0.40, -0.60) + Axis 3: (0.60, 0.78, -0.16) Rotation applied: x=-44.0°, y=68.7°, z=-3.8°. diff --git a/100K/text/rot_154.txt b/100K/text/rot_154.txt index 591198e035e295b1978c72b11112cd7404ba5f50..46809cc84d206d573049c432f3b83424c2ded3fd 100644 --- a/100K/text/rot_154.txt +++ b/100K/text/rot_154.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-21.17, 82.01, 32.48) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-16.36, 41.22, 18.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.06, 0.10) - Axis 2: (0.02, -0.78, 0.62) - Axis 3: (0.11, 0.62, 0.78) + Axis 1: (0.12, -0.26, 0.96) + Axis 2: (0.74, 0.67, 0.09) + Axis 3: (-0.67, 0.69, 0.28) Rotation applied: x=-89.5°, y=-76.3°, z=64.9°. diff --git a/100K/text/rot_155.txt b/100K/text/rot_155.txt index bdda21f5d6f39d75cbc482f700c8d09be40a85c7..30eb419c3ce31d2c33f194fb4f3f0cb238c54943 100644 --- a/100K/text/rot_155.txt +++ b/100K/text/rot_155.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-62.72, -60.21, 25.86) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-29.60, -36.05, 11.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.87, 0.45) - Axis 2: (0.90, -0.02, 0.43) - Axis 3: (0.39, 0.49, -0.78) + Axis 1: (-0.49, 0.27, -0.83) + Axis 2: (-0.76, 0.33, 0.55) + Axis 3: (-0.42, -0.90, -0.04) Rotation applied: x=163.2°, y=-62.8°, z=-83.4°. diff --git a/100K/text/rot_156.txt b/100K/text/rot_156.txt index e8f3e39329bc7f9223d69e824bfbcd71bb99cc37..fb0a4b318920fb40efe99e6e899f49eb81e88153 100644 --- a/100K/text/rot_156.txt +++ b/100K/text/rot_156.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-36.41, 69.33, -45.78) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-24.45, 34.20, -23.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.27, -0.31) - Axis 2: (-0.27, -0.15, 0.95) - Axis 3: (-0.30, 0.95, 0.07) + Axis 1: (-0.36, 0.45, 0.82) + Axis 2: (0.58, 0.79, -0.18) + Axis 3: (0.73, -0.41, 0.55) Rotation applied: x=-132.9°, y=-28.5°, z=117.0°. diff --git a/100K/text/rot_157.txt b/100K/text/rot_157.txt index d9ca95bf8566d8e9c4be8f2f7e4af9a2e68c1bcd..64f26fc960685e2d71bc862445441e51301a77f4 100644 --- a/100K/text/rot_157.txt +++ b/100K/text/rot_157.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-22.83, -13.56, -86.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-15.78, -2.73, -45.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.45, -0.17) - Axis 2: (0.40, 0.88, 0.27) - Axis 3: (-0.27, -0.16, 0.95) + Axis 1: (0.52, 0.78, -0.34) + Axis 2: (0.57, -0.62, -0.54) + Axis 3: (0.63, -0.09, 0.77) Rotation applied: x=-126.3°, y=47.3°, z=52.4°. diff --git a/100K/text/rot_158.txt b/100K/text/rot_158.txt index b5f983e850470a6f961e1d317733eae8503ae94a..9c617be8826569c07fc028cfcd8abad90e700c3c 100644 --- a/100K/text/rot_158.txt +++ b/100K/text/rot_158.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-74.83, -6.03, -50.92) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-36.98, -7.44, -29.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.48, 0.84) - Axis 2: (-0.29, 0.79, -0.53) - Axis 3: (0.93, 0.37, 0.04) + Axis 1: (-0.33, -0.83, 0.44) + Axis 2: (0.82, -0.49, -0.31) + Axis 3: (0.48, 0.26, 0.84) Rotation applied: x=-171.6°, y=-11.1°, z=-135.9°. diff --git a/100K/text/rot_159.txt b/100K/text/rot_159.txt index 81bab8dd3d61031b35955ade77d895d0c5e05308..8080d1f7daae828f715e74bf71c7ff11ff982975 100644 --- a/100K/text/rot_159.txt +++ b/100K/text/rot_159.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (59.57, -66.35, 16.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (35.74, -31.15, 8.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.30, 0.30) - Axis 2: (-0.05, 0.78, 0.63) - Axis 3: (-0.42, 0.55, -0.72) + Axis 1: (0.17, 0.28, 0.94) + Axis 2: (0.36, 0.88, -0.33) + Axis 3: (0.92, -0.39, -0.05) Rotation applied: x=-163.1°, y=-66.8°, z=-22.7°. diff --git a/100K/text/rot_16.txt b/100K/text/rot_16.txt index a5993a556d784cfcdb124fbdd7a20965d70faf5b..a5677e75cd32d91344f93138248c2e2c6e97ec08 100644 --- a/100K/text/rot_16.txt +++ b/100K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (79.76, 25.44, 34.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (41.45, 9.44, 22.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.33, 0.94) - Axis 2: (0.11, 0.94, 0.32) - Axis 3: (0.99, -0.09, -0.09) + Axis 1: (0.49, -0.80, -0.35) + Axis 2: (-0.58, -0.60, 0.55) + Axis 3: (0.65, 0.07, 0.76) Rotation applied: x=-7.3°, y=12.2°, z=-30.6°. diff --git a/100K/text/rot_160.txt b/100K/text/rot_160.txt index 8d173961c03eae84ad79824b2b4c0edcd374b416..41254e9ffdc424594c25a8d5c4b417e36e6e77d2 100644 --- a/100K/text/rot_160.txt +++ b/100K/text/rot_160.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-46.79, -60.80, 48.40) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.74, -33.40, 20.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.22, -0.49) - Axis 2: (-0.54, 0.31, 0.78) - Axis 3: (0.02, -0.93, 0.38) + Axis 1: (-0.48, 0.79, 0.38) + Axis 2: (-0.34, 0.23, -0.91) + Axis 3: (0.81, 0.57, -0.16) Rotation applied: x=97.5°, y=0.5°, z=-75.7°. diff --git a/100K/text/rot_161.txt b/100K/text/rot_161.txt index 0a83f860c4e5335330e730cbaa8d5cf007b9e4df..5d7121b0581904e1e3c1633e50960fb62140aff9 100644 --- a/100K/text/rot_161.txt +++ b/100K/text/rot_161.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-79.96, -17.76, 38.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-44.86, -7.62, 15.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.48, -0.51) - Axis 2: (-0.26, 0.49, 0.83) - Axis 3: (0.65, 0.72, -0.23) + Axis 1: (0.15, 0.85, 0.51) + Axis 2: (-0.00, 0.52, -0.86) + Axis 3: (0.99, -0.13, -0.08) Rotation applied: x=98.7°, y=9.6°, z=-119.0°. diff --git a/100K/text/rot_162.txt b/100K/text/rot_162.txt index 6b031a75fe30ee87b6266edb1b723265e144228d..49a764877f9a77af5eeb58357cd437f371e8719a 100644 --- a/100K/text/rot_162.txt +++ b/100K/text/rot_162.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (4.49, -84.66, 32.27) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-3.13, -44.20, 18.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.13, 0.65) - Axis 2: (-0.67, 0.21, -0.72) - Axis 3: (0.05, 0.97, 0.25) + Axis 1: (-0.53, -0.40, -0.75) + Axis 2: (0.79, -0.56, -0.26) + Axis 3: (0.31, 0.73, -0.61) Rotation applied: x=17.0°, y=32.1°, z=-113.7°. diff --git a/100K/text/rot_163.txt b/100K/text/rot_163.txt index c7f2ced511ee804926f30847e1da2906fe90751c..67706c60352a54132d6b4f8e1be90acaed93bb6a 100644 --- a/100K/text/rot_163.txt +++ b/100K/text/rot_163.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-66.60, 57.69, 21.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-33.95, 33.48, 6.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.85, 0.51) - Axis 2: (0.06, 0.51, 0.86) - Axis 3: (0.99, -0.15, 0.02) + Axis 1: (-0.64, -0.36, -0.68) + Axis 2: (-0.63, -0.26, 0.73) + Axis 3: (-0.45, 0.89, -0.06) Rotation applied: x=101.8°, y=23.6°, z=-174.5°. diff --git a/100K/text/rot_164.txt b/100K/text/rot_164.txt index 8a4cc798c3effcf2a182b8305dd9ae558024506f..061c833f83861b99d66e425290550d69376c212c 100644 --- a/100K/text/rot_164.txt +++ b/100K/text/rot_164.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-38.96, -81.45, -8.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-21.00, -43.30, 1.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, -0.47, 0.88) - Axis 2: (-0.51, 0.74, 0.43) - Axis 3: (0.86, 0.47, 0.20) + Axis 1: (0.92, -0.34, -0.19) + Axis 2: (0.29, 0.28, 0.91) + Axis 3: (-0.25, -0.90, 0.36) Rotation applied: x=-50.6°, y=-0.9°, z=-174.1°. diff --git a/100K/text/rot_165.txt b/100K/text/rot_165.txt index ca77291880f4cdced74e319d8c0b8ad9db25f5c0..9bb1e9fa381c7232f02a90755b19aecc84bb671b 100644 --- a/100K/text/rot_165.txt +++ b/100K/text/rot_165.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-36.10, 34.93, 75.53) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-20.23, 23.31, 36.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.99, -0.10) - Axis 2: (-0.58, -0.11, -0.81) - Axis 3: (0.82, -0.02, -0.58) + Axis 1: (-0.95, -0.12, -0.30) + Axis 2: (-0.16, -0.62, 0.77) + Axis 3: (-0.28, 0.78, 0.57) Rotation applied: x=73.9°, y=-9.4°, z=-178.5°. diff --git a/100K/text/rot_166.txt b/100K/text/rot_166.txt index 24c1200aff55142a6899699f1f0168d50fa01232..18f0e8e400ceddcf9a11b9461cb291997b19e5cf 100644 --- a/100K/text/rot_166.txt +++ b/100K/text/rot_166.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-21.27, -84.90, 23.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-6.87, -46.73, 9.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.63, 0.66) - Axis 2: (0.91, 0.36, 0.23) - Axis 3: (0.09, -0.69, 0.72) + Axis 1: (-0.76, 0.09, -0.64) + Axis 2: (0.65, 0.12, -0.75) + Axis 3: (-0.01, 0.99, 0.16) Rotation applied: x=148.5°, y=-47.7°, z=-44.0°. diff --git a/100K/text/rot_167.txt b/100K/text/rot_167.txt index 1e46d21b4aac5e035297b02345f78f1c49a00511..990c8d399d972cb8adb793cc859de1ff1eae38f9 100644 --- a/100K/text/rot_167.txt +++ b/100K/text/rot_167.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-84.10, -22.77, -25.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-46.21, -6.77, -11.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.63, 0.44) - Axis 2: (-0.45, -0.77, 0.45) - Axis 3: (0.62, 0.09, 0.78) + Axis 1: (-0.02, -0.54, 0.84) + Axis 2: (0.12, 0.83, 0.54) + Axis 3: (0.99, -0.11, -0.04) Rotation applied: x=-14.8°, y=63.3°, z=143.8°. diff --git a/100K/text/rot_168.txt b/100K/text/rot_168.txt index 4f23acc2385395152b340c3095b7ae78a76cd956..8c75c2d3a54ab8f398a8140a6b43fc79c0035fd2 100644 --- a/100K/text/rot_168.txt +++ b/100K/text/rot_168.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (21.25, -31.37, -82.42) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (5.75, -15.60, -45.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.24, -0.48) - Axis 2: (0.32, -0.94, -0.09) - Axis 3: (-0.43, -0.23, 0.87) + Axis 1: (-0.03, -0.91, 0.42) + Axis 2: (0.97, -0.13, -0.21) + Axis 3: (0.25, 0.40, 0.88) Rotation applied: x=-157.1°, y=48.3°, z=69.3°. diff --git a/100K/text/rot_169.txt b/100K/text/rot_169.txt index ddee54c19ae8698cf51ca9b5a987ccb003d77eb5..e1c1ebf5809037f7842967cab7f88d954b19af6e 100644 --- a/100K/text/rot_169.txt +++ b/100K/text/rot_169.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (86.61, 26.19, 6.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (47.25, 9.21, 0.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.78, 0.22) - Axis 2: (-0.43, -0.06, -0.90) - Axis 3: (0.69, 0.62, -0.37) + Axis 1: (-0.04, -0.36, 0.93) + Axis 2: (0.19, 0.92, 0.36) + Axis 3: (0.98, -0.19, -0.03) Rotation applied: x=86.4°, y=46.8°, z=50.2°. diff --git a/100K/text/rot_17.txt b/100K/text/rot_17.txt index 57d56c9df8b60b4e0f73a9abb119796e22676719..81f5c5ef1f2a94f895171bf6e54569a8afac1a0f 100644 --- a/100K/text/rot_17.txt +++ b/100K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (83.35, 25.35, 25.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.45, 7.79, 13.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.77, -0.45) - Axis 2: (-0.11, -0.55, -0.83) - Axis 3: (0.89, 0.32, -0.33) + Axis 1: (-0.42, 0.22, 0.88) + Axis 2: (0.25, 0.96, -0.12) + Axis 3: (0.87, -0.17, 0.46) Rotation applied: x=30.7°, y=41.2°, z=2.9°. diff --git a/100K/text/rot_170.txt b/100K/text/rot_170.txt index d5c73eb54c433263c4bd8ec745f7127bfdc67768..cc8268a90105eb287849ee25fa96617f69cf7baa 100644 --- a/100K/text/rot_170.txt +++ b/100K/text/rot_170.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-64.72, 17.72, 61.03) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-31.82, 5.37, 35.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.76, 0.65) - Axis 2: (0.96, 0.15, 0.25) - Axis 3: (-0.29, 0.63, 0.72) + Axis 1: (0.60, 0.53, 0.60) + Axis 2: (-0.57, 0.81, -0.15) + Axis 3: (0.56, 0.25, -0.79) Rotation applied: x=-13.5°, y=-49.6°, z=75.4°. diff --git a/100K/text/rot_171.txt b/100K/text/rot_171.txt index 1c5ea98c50483575391ef5144a250e2e9048b938..7e0dbc9f43ff90f950bff9a381418631e8f60fda 100644 --- a/100K/text/rot_171.txt +++ b/100K/text/rot_171.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-5.12, 27.09, -86.42) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-0.70, 9.11, -47.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, 0.61, 0.56) - Axis 2: (-0.54, -0.78, 0.30) - Axis 3: (0.62, -0.13, 0.78) + Axis 1: (-0.83, -0.52, -0.20) + Axis 2: (0.49, -0.85, 0.19) + Axis 3: (-0.27, 0.06, 0.96) Rotation applied: x=-154.3°, y=34.7°, z=-163.7°. diff --git a/100K/text/rot_172.txt b/100K/text/rot_172.txt index 50202f38981b75e8e304a763013b736769cdc5f5..7258f2a094a75ede710cc3257c27ad3ac84caee6 100644 --- a/100K/text/rot_172.txt +++ b/100K/text/rot_172.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-73.39, 34.18, 40.92) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-38.02, 14.20, 25.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.66, 0.67) - Axis 2: (-0.88, -0.04, -0.47) - Axis 3: (-0.34, 0.75, 0.57) + Axis 1: (-0.52, -0.50, -0.69) + Axis 2: (0.37, -0.86, 0.35) + Axis 3: (0.77, 0.07, -0.64) Rotation applied: x=-36.3°, y=-46.6°, z=83.1°. diff --git a/100K/text/rot_173.txt b/100K/text/rot_173.txt index 9e427ea188751f344c072344d683dc944ad14bdd..4459c6f8061d2df017ce83dd27686a7626998736 100644 --- a/100K/text/rot_173.txt +++ b/100K/text/rot_173.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-83.19, 23.43, -27.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-43.68, 16.97, -11.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.64, -0.66) - Axis 2: (0.76, 0.63, -0.16) - Axis 3: (-0.52, 0.44, -0.73) + Axis 1: (-0.32, -0.74, 0.59) + Axis 2: (0.38, 0.47, 0.79) + Axis 3: (0.87, -0.48, -0.13) Rotation applied: x=-36.7°, y=46.2°, z=101.2°. diff --git a/100K/text/rot_174.txt b/100K/text/rot_174.txt index 9a26bf03746b3a121d4bd38a46bdca9669421047..87c06ac490f0a3997cadf9e5de1f9fe948cda2cf 100644 --- a/100K/text/rot_174.txt +++ b/100K/text/rot_174.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-74.50, 50.45, 11.48) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-35.95, 31.28, 6.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.26, 0.85, 0.45) - Axis 2: (0.62, 0.21, -0.76) - Axis 3: (0.74, -0.48, 0.47) + Axis 1: (-0.05, -0.42, 0.91) + Axis 2: (0.88, 0.41, 0.23) + Axis 3: (-0.47, 0.81, 0.35) Rotation applied: x=23.6°, y=49.0°, z=126.4°. diff --git a/100K/text/rot_175.txt b/100K/text/rot_175.txt index 6ea112e7ae40bc8f9418edabc15e0c40f2df6182..47ff78e6fd954b72637328ecfc59e05853bef553 100644 --- a/100K/text/rot_175.txt +++ b/100K/text/rot_175.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (54.45, -43.48, 58.07) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (27.49, -27.93, 27.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, 0.97, 0.02) - Axis 2: (0.21, -0.02, -0.98) - Axis 3: (0.95, -0.22, 0.21) + Axis 1: (0.74, -0.11, -0.66) + Axis 2: (0.60, 0.55, 0.58) + Axis 3: (0.30, -0.83, 0.48) Rotation applied: x=69.3°, y=13.9°, z=-13.0°. diff --git a/100K/text/rot_176.txt b/100K/text/rot_176.txt index 8ca2548dc280f3339b176fe0788e4f3a43a3c623..a3f56a3cf985c3685f5d00b979df1ba5c9987aa1 100644 --- a/100K/text/rot_176.txt +++ b/100K/text/rot_176.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (21.12, -88.07, -5.05) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (16.74, -45.09, -1.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.08, 0.21) - Axis 2: (0.22, 0.51, 0.83) - Axis 3: (0.04, -0.86, 0.51) + Axis 1: (0.15, -0.10, 0.98) + Axis 2: (0.75, 0.66, -0.05) + Axis 3: (-0.65, 0.74, 0.18) Rotation applied: x=-134.2°, y=-55.6°, z=-76.0°. diff --git a/100K/text/rot_177.txt b/100K/text/rot_177.txt index b9ca9d34cbef4bf1b0f4d4f15ead49bd7c038ac2..b13186aad826bcbeabaf95a1fbff9385756286a9 100644 --- a/100K/text/rot_177.txt +++ b/100K/text/rot_177.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-20.41, 36.44, 80.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-12.68, 14.05, 44.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.61, 0.47) - Axis 2: (-0.67, 0.74, 0.04) - Axis 3: (0.37, 0.29, 0.88) + Axis 1: (-0.79, 0.40, -0.47) + Axis 2: (0.35, 0.92, 0.20) + Axis 3: (0.51, -0.01, -0.86) Rotation applied: x=20.6°, y=-50.9°, z=-6.8°. diff --git a/100K/text/rot_178.txt b/100K/text/rot_178.txt index 247e038b6979888d0ef6145aca53d99257d99e20..4199f5b72088d3dcdecaef84ad82caff3441fd61 100644 --- a/100K/text/rot_178.txt +++ b/100K/text/rot_178.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (9.40, -85.08, 30.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (10.30, -45.02, 13.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.43, 0.50) - Axis 2: (0.62, 0.71, 0.34) - Axis 3: (0.21, -0.56, 0.80) + Axis 1: (-0.59, -0.25, -0.77) + Axis 2: (0.69, 0.35, -0.64) + Axis 3: (-0.43, 0.90, 0.03) Rotation applied: x=152.1°, y=-59.7°, z=-22.9°. diff --git a/100K/text/rot_179.txt b/100K/text/rot_179.txt index f4a88c13b96734535c6bdbf9cfeaf1f1310c3d13..345f4966d86d91c2bbd7782e24fff39f88fa6312 100644 --- a/100K/text/rot_179.txt +++ b/100K/text/rot_179.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-17.85, -19.27, -86.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-7.76, -15.64, -44.86) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, -0.85, -0.24) - Axis 2: (-0.50, -0.48, 0.72) - Axis 3: (0.73, 0.22, 0.65) + Axis 1: (-0.86, -0.48, 0.20) + Axis 2: (-0.50, 0.68, -0.53) + Axis 3: (-0.12, 0.56, 0.82) Rotation applied: x=-126.4°, y=15.7°, z=-154.6°. diff --git a/100K/text/rot_18.txt b/100K/text/rot_18.txt index f7eb9065f07ec2bba3a0fab2f12bea3e3a87cf10..b02f70ead0a6ff5ed1d917f2d9151433c6fee4ad 100644 --- a/100K/text/rot_18.txt +++ b/100K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-8.94, -89.99, -7.11) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-10.33, -46.75, -5.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.23, 0.07) - Axis 2: (0.19, -0.57, 0.80) - Axis 3: (-0.14, 0.79, 0.60) + Axis 1: (0.02, -0.00, 1.00) + Axis 2: (0.83, -0.55, -0.02) + Axis 3: (0.55, 0.83, -0.01) Rotation applied: x=58.7°, y=62.8°, z=-85.2°. diff --git a/100K/text/rot_180.txt b/100K/text/rot_180.txt index 7701de02ec1ebd4792ba2ab583f3e5b3aaca6dbc..04c44e4cd7a95e0c9ab6ac833ef8123bb1f64283 100644 --- a/100K/text/rot_180.txt +++ b/100K/text/rot_180.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-68.51, 12.57, 58.11) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-38.09, 10.95, 27.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.91, -0.16) - Axis 2: (-0.20, -0.25, -0.95) - Axis 3: (0.90, 0.33, -0.28) + Axis 1: (0.68, 0.44, 0.59) + Axis 2: (0.15, 0.70, -0.70) + Axis 3: (0.72, -0.57, -0.41) Rotation applied: x=77.0°, y=9.5°, z=-155.9°. diff --git a/100K/text/rot_181.txt b/100K/text/rot_181.txt index 01116a1d557f8ebeaa7b5a33a14f94c178e9a982..c267489c8f0fa1052abaced8311008e2765c4d8e 100644 --- a/100K/text/rot_181.txt +++ b/100K/text/rot_181.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-87.03, -24.53, -7.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-44.27, -17.62, -6.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.66, 0.74) - Axis 2: (-0.64, 0.61, -0.47) - Axis 3: (0.76, 0.44, -0.47) + Axis 1: (0.06, -0.72, 0.69) + Axis 2: (-0.67, 0.48, 0.56) + Axis 3: (0.74, 0.50, 0.45) Rotation applied: x=173.8°, y=-38.8°, z=-121.3°. diff --git a/100K/text/rot_182.txt b/100K/text/rot_182.txt index e2acf35ca45309d53830498c8f537150b4d3ef45..0f270d114b75b2ca3e9f079b9fcb5961e5fa0f2c 100644 --- a/100K/text/rot_182.txt +++ b/100K/text/rot_182.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (87.40, 21.67, -10.94) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.84, 13.62, -10.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, -0.15, 0.97) - Axis 2: (-0.69, 0.73, -0.00) - Axis 3: (0.71, 0.67, 0.23) + Axis 1: (-0.14, 0.97, 0.18) + Axis 2: (-0.60, 0.06, -0.80) + Axis 3: (0.79, 0.22, -0.57) Rotation applied: x=151.8°, y=-11.3°, z=70.1°. diff --git a/100K/text/rot_183.txt b/100K/text/rot_183.txt index cdaea002527b2bffff11c53794d878a53de30fd2..d741b445a4f15b88c328238a3adbb69e63bfd33c 100644 --- a/100K/text/rot_183.txt +++ b/100K/text/rot_183.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-25.08, -81.57, 30.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-13.37, -40.88, 21.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, -0.03, 0.98) - Axis 2: (-0.61, 0.78, 0.13) - Axis 3: (0.77, 0.62, -0.11) + Axis 1: (-0.96, 0.26, 0.13) + Axis 2: (0.28, 0.69, 0.67) + Axis 3: (-0.08, -0.68, 0.73) Rotation applied: x=-26.2°, y=-9.7°, z=-167.3°. diff --git a/100K/text/rot_184.txt b/100K/text/rot_184.txt index 13b9b8fb7ff334f410d80a491a17ef7fd96bf129..a541992abae0910241e48e66bac9dba1c72c7252 100644 --- a/100K/text/rot_184.txt +++ b/100K/text/rot_184.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (40.75, -37.74, -71.72) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (26.56, -17.78, -35.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.44, 0.13) - Axis 2: (0.27, -0.28, 0.92) - Axis 3: (-0.37, 0.85, 0.37) + Axis 1: (-0.40, 0.75, -0.52) + Axis 2: (-0.52, -0.66, -0.54) + Axis 3: (0.75, -0.06, -0.66) Rotation applied: x=-119.5°, y=-4.1°, z=-62.6°. diff --git a/100K/text/rot_185.txt b/100K/text/rot_185.txt index 222bf9617d48835788cd8727cb2b33083cf98fd7..e79e9ad7fd23dbe7fa517de2b7973fa37795e1ec 100644 --- a/100K/text/rot_185.txt +++ b/100K/text/rot_185.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (19.96, 88.00, 9.27) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (9.73, 47.14, -0.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.37, 0.90) - Axis 2: (0.90, 0.26, 0.34) - Axis 3: (-0.36, 0.89, 0.27) + Axis 1: (-0.95, 0.30, -0.07) + Axis 2: (0.05, 0.37, 0.93) + Axis 3: (0.31, 0.88, -0.37) Rotation applied: x=132.6°, y=-4.9°, z=136.3°. diff --git a/100K/text/rot_186.txt b/100K/text/rot_186.txt index a2cdfb45b6d31a4c381bc6539afc75605669ad03..3a8822e3d53476ec282bfbdafccd8d9060670759 100644 --- a/100K/text/rot_186.txt +++ b/100K/text/rot_186.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (57.41, -30.62, 63.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (29.31, -11.36, 36.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.77, -0.57) - Axis 2: (-0.96, 0.16, 0.25) - Axis 3: (0.10, -0.62, 0.78) + Axis 1: (0.72, 0.27, -0.64) + Axis 2: (-0.30, 0.95, 0.06) + Axis 3: (-0.62, -0.14, -0.77) Rotation applied: x=-10.0°, y=-54.4°, z=-124.8°. diff --git a/100K/text/rot_187.txt b/100K/text/rot_187.txt index 0d7cefc38c4641baef925ff753c0c02f0e6453f6..0856af329aed49e92edd11f0a92ffd720eca6532 100644 --- a/100K/text/rot_187.txt +++ b/100K/text/rot_187.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-48.76, 59.80, -47.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.33, 27.28, -28.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.39, 0.90) - Axis 2: (0.46, 0.77, -0.43) - Axis 3: (0.86, -0.50, 0.04) + Axis 1: (-0.88, -0.31, 0.37) + Axis 2: (-0.15, 0.91, 0.40) + Axis 3: (-0.46, 0.30, -0.84) Rotation applied: x=-177.9°, y=-8.8°, z=173.8°. diff --git a/100K/text/rot_188.txt b/100K/text/rot_188.txt index a3666ec8ac2d63218b21f7e782ad535c2b58ba06..802c87ac164fac2944fb67b55d515bcaf39f4613 100644 --- a/100K/text/rot_188.txt +++ b/100K/text/rot_188.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (81.02, -12.29, -38.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (40.17, -6.47, -25.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, 0.33, 0.93) - Axis 2: (-0.52, 0.82, -0.22) - Axis 3: (0.84, 0.46, -0.29) + Axis 1: (-0.08, -0.95, 0.31) + Axis 2: (0.81, 0.11, 0.57) + Axis 3: (-0.58, 0.30, 0.76) Rotation applied: x=153.9°, y=21.4°, z=55.9°. diff --git a/100K/text/rot_189.txt b/100K/text/rot_189.txt index 14492fc6ce853a6e1982390942a5dd75004ad056..9fc5ae270639b2e7a4dc94fa73d2f3d23447c780 100644 --- a/100K/text/rot_189.txt +++ b/100K/text/rot_189.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (81.35, -4.10, 39.93) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.42, -6.41, 17.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.88, 0.23) - Axis 2: (-0.05, 0.23, -0.97) - Axis 3: (0.90, 0.42, 0.05) + Axis 1: (-0.47, -0.48, 0.74) + Axis 2: (0.25, 0.73, 0.63) + Axis 3: (0.85, -0.48, 0.23) Rotation applied: x=82.4°, y=22.6°, z=31.1°. diff --git a/100K/text/rot_19.txt b/100K/text/rot_19.txt index 114d85a8c50d45436a0197664faae5b3054b223f..966bd1694bc060de484db9178c96634a936dbba2 100644 --- a/100K/text/rot_19.txt +++ b/100K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (83.55, -16.96, 30.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (42.79, -14.60, 16.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, -0.91, 0.42) - Axis 2: (0.29, 0.40, 0.87) - Axis 3: (0.96, -0.11, -0.26) + Axis 1: (-0.34, 0.35, 0.87) + Axis 2: (0.67, 0.74, -0.04) + Axis 3: (0.66, -0.57, 0.48) Rotation applied: x=35.7°, y=38.1°, z=-21.3°. diff --git a/100K/text/rot_190.txt b/100K/text/rot_190.txt index c986bfab71a11e43bb70bb558c4760725eba638e..6f9f17dac71320e29291ec57b6ac3bcec4bc6154 100644 --- a/100K/text/rot_190.txt +++ b/100K/text/rot_190.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-87.63, 6.23, 22.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.47, -0.78, 7.97) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.40, -0.74) - Axis 2: (0.47, -0.87, 0.12) - Axis 3: (0.69, 0.28, -0.67) + Axis 1: (-0.00, -0.85, 0.53) + Axis 2: (-0.23, 0.51, 0.83) + Axis 3: (0.97, 0.12, 0.20) Rotation applied: x=144.0°, y=-40.3°, z=-123.0°. diff --git a/100K/text/rot_191.txt b/100K/text/rot_191.txt index a710576cc273300bf53b6e121bb43e35c5f6f22a..85dbaf8dba7f94327d8179961d62e64919b8f07b 100644 --- a/100K/text/rot_191.txt +++ b/100K/text/rot_191.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (42.77, 64.44, -47.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (27.62, 31.41, -23.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.01, -0.26) - Axis 2: (-0.07, 0.95, 0.30) - Axis 3: (0.25, 0.31, -0.92) + Axis 1: (-0.16, 0.58, 0.80) + Axis 2: (-0.56, 0.61, -0.56) + Axis 3: (0.82, 0.53, -0.23) Rotation applied: x=-49.8°, y=72.7°, z=-29.2°. diff --git a/100K/text/rot_192.txt b/100K/text/rot_192.txt index 864cf893cc7c4f6185a6de71372b135da223166b..76d17508bfeaa6c83ef5372d62e02553a96c8812 100644 --- a/100K/text/rot_192.txt +++ b/100K/text/rot_192.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (1.66, -4.23, -90.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-1.20, -7.64, -47.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.96, 0.27) - Axis 2: (0.87, 0.10, -0.48) - Axis 3: (-0.48, 0.26, -0.84) + Axis 1: (-0.99, 0.12, -0.10) + Axis 2: (0.15, 0.85, -0.50) + Axis 3: (-0.03, 0.51, 0.86) Rotation applied: x=-130.8°, y=32.9°, z=167.5°. diff --git a/100K/text/rot_193.txt b/100K/text/rot_193.txt index 00a2f0bb5cb3f0ff5f729a5869b7039524ee66a8..0cddcf7effd51902c64278d4c366fc1bed9e758e 100644 --- a/100K/text/rot_193.txt +++ b/100K/text/rot_193.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-19.87, 21.29, -85.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-15.89, 12.53, -43.68) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.00, -0.10) - Axis 2: (-0.08, 0.70, 0.71) - Axis 3: (0.07, 0.71, -0.70) + Axis 1: (0.03, 0.99, 0.16) + Axis 2: (0.76, 0.08, -0.65) + Axis 3: (-0.65, 0.14, -0.75) Rotation applied: x=-118.3°, y=18.6°, z=88.5°. diff --git a/100K/text/rot_194.txt b/100K/text/rot_194.txt index 70e9b8334a8f700e34057c90f7a37accfa147f47..59e0f01ca9355b81e3a7723f4cb62c3d2ede7b31 100644 --- a/100K/text/rot_194.txt +++ b/100K/text/rot_194.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-83.96, 10.60, 32.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-42.57, 10.44, 19.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.63, 0.77) - Axis 2: (0.38, 0.70, -0.60) - Axis 3: (0.92, -0.32, 0.22) + Axis 1: (0.24, -0.73, 0.64) + Axis 2: (0.72, 0.58, 0.38) + Axis 3: (0.65, -0.37, -0.67) Rotation applied: x=7.5°, y=26.8°, z=137.7°. diff --git a/100K/text/rot_195.txt b/100K/text/rot_195.txt index 2eaad2bcd0be90099452dcfb43b4587500726bc0..0b8783d2c76eaea12b1a76aea9cc33d11fb9910e 100644 --- a/100K/text/rot_195.txt +++ b/100K/text/rot_195.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (87.14, 21.95, -12.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.72, 14.96, -1.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.83, 0.52) - Axis 2: (0.27, 0.46, -0.84) - Axis 3: (0.94, -0.30, 0.14) + Axis 1: (0.33, -0.59, 0.74) + Axis 2: (-0.53, 0.53, 0.66) + Axis 3: (0.78, 0.61, 0.13) Rotation applied: x=-75.7°, y=-29.9°, z=-32.8°. diff --git a/100K/text/rot_196.txt b/100K/text/rot_196.txt index 122e125ef9587ad23c85323b10dfab7e0b41d722..fb65202f2fc6e3cf1761ba607710afd5733c5554 100644 --- a/100K/text/rot_196.txt +++ b/100K/text/rot_196.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (54.48, 34.48, 63.80) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (28.12, 23.43, 31.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.89, 0.31) - Axis 2: (-0.94, 0.33, -0.07) - Axis 3: (0.04, 0.32, 0.95) + Axis 1: (0.75, -0.41, -0.52) + Axis 2: (0.23, -0.58, 0.78) + Axis 3: (-0.63, -0.70, -0.34) Rotation applied: x=101.8°, y=-54.9°, z=130.4°. diff --git a/100K/text/rot_197.txt b/100K/text/rot_197.txt index 6f94b50607271f73aa66241e4f4b76ba7ca7d8c4..cd618cb1968b0aa3ec847185ac66acdff9780c8d 100644 --- a/100K/text/rot_197.txt +++ b/100K/text/rot_197.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (20.48, 86.48, -18.17) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (5.26, 47.06, -8.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.49, -0.21) - Axis 2: (-0.36, -0.24, 0.90) - Axis 3: (0.39, 0.84, 0.38) + Axis 1: (-0.02, 0.29, 0.96) + Axis 2: (0.97, 0.25, -0.06) + Axis 3: (-0.25, 0.93, -0.28) Rotation applied: x=-130.6°, y=-47.2°, z=74.1°. diff --git a/100K/text/rot_198.txt b/100K/text/rot_198.txt index 3b32847204d423af1d4402c4f75bc58873fa7900..ca897b3233edf8019c5cf1c491cea346db86ea6e 100644 --- a/100K/text/rot_198.txt +++ b/100K/text/rot_198.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (9.88, -73.96, 51.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (10.03, -40.35, 24.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.63, 0.46) - Axis 2: (0.71, 0.70, 0.01) - Axis 3: (0.32, -0.34, 0.89) + Axis 1: (-0.74, -0.39, -0.55) + Axis 2: (-0.57, -0.08, 0.82) + Axis 3: (-0.36, 0.92, -0.16) Rotation applied: x=118.9°, y=-52.7°, z=0.0°. diff --git a/100K/text/rot_199.txt b/100K/text/rot_199.txt index 477a81511c295c1b0a75616fccfc6b0c85acaa09..f22ddf9b85e2873c32cecacea148550bd451de46 100644 --- a/100K/text/rot_199.txt +++ b/100K/text/rot_199.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-17.44, 44.99, -76.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-10.53, 18.70, -43.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.65, 0.76) - Axis 2: (0.73, 0.52, -0.44) - Axis 3: (-0.68, 0.55, -0.48) + Axis 1: (-0.99, -0.06, 0.10) + Axis 2: (-0.06, 1.00, 0.05) + Axis 3: (-0.10, 0.04, -0.99) Rotation applied: x=-163.5°, y=14.4°, z=164.5°. diff --git a/100K/text/rot_2.txt b/100K/text/rot_2.txt index e5349aa56823d2acb5cafb1c67eb369f12852242..6728e78666da617a84772e700e649061e1d9dd8b 100644 --- a/100K/text/rot_2.txt +++ b/100K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (48.63, -62.49, -44.26) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (26.94, -29.00, -27.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.31, 0.94) - Axis 2: (0.46, 0.82, 0.34) - Axis 3: (0.88, -0.48, -0.03) + Axis 1: (-0.88, -0.37, -0.30) + Axis 2: (0.20, -0.86, 0.47) + Axis 3: (-0.43, 0.36, 0.83) Rotation applied: x=176.5°, y=-6.6°, z=-3.6°. diff --git a/100K/text/rot_20.txt b/100K/text/rot_20.txt index a640894cb9d70e270128b87962ce928bed9dae63..257981a240063ff268048f262484cb9b75b2bff2 100644 --- a/100K/text/rot_20.txt +++ b/100K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-0.95, 60.41, 67.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-3.84, 28.26, 38.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.22, 0.61) - Axis 2: (-0.39, 0.91, -0.16) - Axis 3: (-0.52, -0.36, -0.78) + Axis 1: (0.65, -0.51, 0.56) + Axis 2: (0.64, 0.77, -0.05) + Axis 3: (-0.41, 0.39, 0.82) Rotation applied: x=-4.0°, y=-50.7°, z=-7.1°. diff --git a/100K/text/rot_200.txt b/100K/text/rot_200.txt index 13b7081bf3b3364dfb77637da3b4a30afd156dc6..5a4d855993697b8b0eb049980cd9a443531375dc 100644 --- a/100K/text/rot_200.txt +++ b/100K/text/rot_200.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (39.91, -50.14, -64.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (20.12, -31.19, -30.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, 0.88, -0.40) - Axis 2: (0.96, 0.18, -0.23) - Axis 3: (0.13, 0.44, 0.89) + Axis 1: (-0.86, -0.37, -0.36) + Axis 2: (-0.18, -0.43, 0.88) + Axis 3: (-0.48, 0.82, 0.30) Rotation applied: x=-78.0°, y=43.7°, z=-138.2°. diff --git a/100K/text/rot_201.txt b/100K/text/rot_201.txt index fd104905440503f0f0fc58ffbc1779e12f0f2696..dd54f6aefdefc884ad129600d64320ed8f890352 100644 --- a/100K/text/rot_201.txt +++ b/100K/text/rot_201.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (18.28, 87.69, 14.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (14.72, 45.58, 4.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.14, 0.11) - Axis 2: (0.06, 0.34, 0.94) - Axis 3: (-0.17, 0.93, -0.32) + Axis 1: (-0.19, 0.27, -0.94) + Axis 2: (0.74, -0.58, -0.32) + Axis 3: (-0.64, -0.76, -0.09) Rotation applied: x=76.7°, y=44.9°, z=104.1°. diff --git a/100K/text/rot_202.txt b/100K/text/rot_202.txt index 7cff8e7ec7d543a4b32f6d229d06d432753ccdbb..71601fa0f3702c79bd8796293841e1ca471159d4 100644 --- a/100K/text/rot_202.txt +++ b/100K/text/rot_202.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (67.63, 57.03, 20.04) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (39.29, 26.79, 7.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.47, 0.17) - Axis 2: (0.26, 0.13, 0.96) - Axis 3: (0.42, 0.87, -0.24) + Axis 1: (-0.00, -0.43, 0.90) + Axis 2: (-0.24, 0.88, 0.42) + Axis 3: (0.97, 0.21, 0.11) Rotation applied: x=80.3°, y=39.3°, z=69.4°. diff --git a/100K/text/rot_203.txt b/100K/text/rot_203.txt index 78de5fffdd630d85238d88f69e1f42aebdfb11fd..4f5d3315ff524cc0f2d36fc2b277fcf7055a94dd 100644 --- a/100K/text/rot_203.txt +++ b/100K/text/rot_203.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (18.87, 84.09, 28.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.28, 45.32, 15.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.55, -0.07) - Axis 2: (0.47, 0.63, -0.62) - Axis 3: (0.30, 0.55, 0.78) + Axis 1: (0.16, 0.21, -0.97) + Axis 2: (0.95, 0.22, 0.21) + Axis 3: (0.25, -0.95, -0.16) Rotation applied: x=-131.2°, y=-77.0°, z=75.2°. diff --git a/100K/text/rot_204.txt b/100K/text/rot_204.txt index 771d4758f09db42096781c460d2e0026db98498a..43abfc6283f8356aeee80032b21e98f6c0c20129 100644 --- a/100K/text/rot_204.txt +++ b/100K/text/rot_204.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (36.20, -76.14, 33.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (22.24, -36.98, 21.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.24, -0.49) - Axis 2: (-0.53, 0.60, 0.61) - Axis 3: (-0.15, -0.77, 0.62) + Axis 1: (-0.55, 0.01, 0.84) + Axis 2: (0.42, 0.87, 0.26) + Axis 3: (0.72, -0.49, 0.48) Rotation applied: x=-51.0°, y=-56.2°, z=-130.4°. diff --git a/100K/text/rot_205.txt b/100K/text/rot_205.txt index 0951318669b115df438bb8ff6fd65d5a9e4c4157..906ec0beab9f70f5de42c45e1676b0a1a19f4a73 100644 --- a/100K/text/rot_205.txt +++ b/100K/text/rot_205.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (19.13, 79.57, 39.12) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (12.73, 39.15, 24.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, -0.16, 0.96) - Axis 2: (-0.75, 0.60, 0.28) - Axis 3: (0.62, 0.78, -0.01) + Axis 1: (-0.96, 0.01, 0.27) + Axis 2: (0.14, -0.83, 0.54) + Axis 3: (0.23, 0.56, 0.80) Rotation applied: x=-7.8°, y=7.2°, z=26.2°. diff --git a/100K/text/rot_206.txt b/100K/text/rot_206.txt index 0072660c116f083e5e6adcd68a47fe96f5957e40..0dc6691393aaa5cffe5d0800aa12367bf7278279 100644 --- a/100K/text/rot_206.txt +++ b/100K/text/rot_206.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-20.07, -88.46, 0.93) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-6.98, -47.46, -3.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.39, 0.88) - Axis 2: (-0.95, -0.29, -0.16) - Axis 3: (-0.19, 0.87, -0.45) + Axis 1: (-0.86, 0.27, -0.43) + Axis 2: (0.51, 0.36, -0.79) + Axis 3: (0.06, 0.89, 0.44) Rotation applied: x=154.2°, y=-27.7°, z=-48.3°. diff --git a/100K/text/rot_207.txt b/100K/text/rot_207.txt index 11cefb46bd6505b417856890372115183fab86b6..9856ed92b9535b13df677d166fce6202275726b4 100644 --- a/100K/text/rot_207.txt +++ b/100K/text/rot_207.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-49.86, 7.67, -75.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-26.22, 9.81, -39.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.91, -0.01) - Axis 2: (0.91, 0.41, 0.03) - Axis 3: (-0.03, 0.00, 1.00) + Axis 1: (0.77, 0.29, -0.57) + Axis 2: (0.11, 0.81, 0.57) + Axis 3: (0.63, -0.50, 0.59) Rotation applied: x=-113.1°, y=62.3°, z=23.8°. diff --git a/100K/text/rot_208.txt b/100K/text/rot_208.txt index e1c2fa987140a100ed8a08faf3ca1bbe935045e8..7aecb3012f60c900751a1bb85722dac250defe17 100644 --- a/100K/text/rot_208.txt +++ b/100K/text/rot_208.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-53.76, 58.20, 44.16) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.10, 34.76, 19.35) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.93, 0.29) - Axis 2: (0.22, 0.24, 0.95) - Axis 3: (0.95, -0.28, -0.14) + Axis 1: (-0.75, -0.07, -0.66) + Axis 2: (-0.60, -0.37, 0.71) + Axis 3: (0.29, -0.93, -0.23) Rotation applied: x=85.4°, y=16.8°, z=170.7°. diff --git a/100K/text/rot_209.txt b/100K/text/rot_209.txt index e2ffac64d20fa251b20d11abcbbb4c059083801e..851c6d9368a53b7049d88f962140a319854bf3cc 100644 --- a/100K/text/rot_209.txt +++ b/100K/text/rot_209.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (82.93, -14.36, -33.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.68, -2.97, -14.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.84, 0.11) - Axis 2: (0.14, 0.04, -0.99) - Axis 3: (0.83, -0.54, 0.09) + Axis 1: (0.36, -0.39, 0.85) + Axis 2: (-0.17, 0.87, 0.47) + Axis 3: (0.92, 0.31, -0.25) Rotation applied: x=-105.2°, y=-31.3°, z=-35.8°. diff --git a/100K/text/rot_21.txt b/100K/text/rot_21.txt index c651e621c1cb430d0c65ebb9cc7e019c9735cce2..c823182727e62a6e3c9413ceb836b1b9eec4aee6 100644 --- a/100K/text/rot_21.txt +++ b/100K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (37.55, -82.26, 7.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (15.18, -45.67, 1.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.69, -0.12) - Axis 2: (0.20, -0.37, 0.91) - Axis 3: (-0.67, 0.63, 0.40) + Axis 1: (-0.27, 0.04, 0.96) + Axis 2: (0.96, -0.05, 0.28) + Axis 3: (-0.06, -1.00, 0.03) Rotation applied: x=78.4°, y=49.3°, z=-38.4°. diff --git a/100K/text/rot_210.txt b/100K/text/rot_210.txt index 58335f4addfbdf7bb71d1e6f5a091fdd6b701552..8a218cb82c818400251079b9dba9246d4a618bd0 100644 --- a/100K/text/rot_210.txt +++ b/100K/text/rot_210.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-22.66, 70.52, 52.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-11.46, 33.81, 32.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.35, 0.89) - Axis 2: (0.89, -0.43, 0.12) - Axis 3: (0.34, 0.83, 0.44) + Axis 1: (-0.93, -0.16, -0.32) + Axis 2: (0.02, -0.91, 0.42) + Axis 3: (-0.36, 0.39, 0.85) Rotation applied: x=-16.9°, y=-26.9°, z=38.5°. diff --git a/100K/text/rot_211.txt b/100K/text/rot_211.txt index 949939c07200bcd2293de7c3e0760d8fe9641eef..8cf0d337057218226cd5619c05908dbe8fe6915b 100644 --- a/100K/text/rot_211.txt +++ b/100K/text/rot_211.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (47.72, -31.66, 70.34) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (28.92, -19.12, 33.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.74, 0.33) - Axis 2: (-0.44, -0.63, 0.64) - Axis 3: (0.68, 0.24, 0.70) + Axis 1: (0.73, 0.68, -0.09) + Axis 2: (-0.22, 0.35, 0.91) + Axis 3: (-0.65, 0.64, -0.41) Rotation applied: x=88.3°, y=-20.0°, z=31.2°. diff --git a/100K/text/rot_212.txt b/100K/text/rot_212.txt index 381244cf7b2376d4ca0917abb11ca7a79f2ce746..9de495c54be5b35b15c2654af5af0f561e822144 100644 --- a/100K/text/rot_212.txt +++ b/100K/text/rot_212.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-66.23, -0.65, 61.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-33.86, 5.25, 33.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.79, -0.60) - Axis 2: (0.07, -0.61, 0.79) - Axis 3: (0.99, -0.05, -0.13) + Axis 1: (0.65, -0.49, 0.58) + Axis 2: (0.61, 0.79, -0.02) + Axis 3: (-0.45, 0.37, 0.82) Rotation applied: x=29.5°, y=12.8°, z=160.6°. diff --git a/100K/text/rot_213.txt b/100K/text/rot_213.txt index e52f5776fb9a3b6fae8a1cad1eb243e1de7802c6..371bdc2c78a7e901ef40d0c4aebcd0eae29d9ba8 100644 --- a/100K/text/rot_213.txt +++ b/100K/text/rot_213.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-60.68, 67.25, -4.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-32.36, 34.66, -8.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.31, 0.95) - Axis 2: (0.27, 0.92, 0.28) - Axis 3: (0.96, -0.24, -0.13) + Axis 1: (0.78, 0.61, 0.11) + Axis 2: (-0.38, 0.34, 0.86) + Axis 3: (0.49, -0.71, 0.50) Rotation applied: x=139.6°, y=0.7°, z=-169.2°. diff --git a/100K/text/rot_214.txt b/100K/text/rot_214.txt index 34410d2d585fcd995289d69d73953d78f94fccb7..a03114e997bf62f3465741d659b517e27ad3eaab 100644 --- a/100K/text/rot_214.txt +++ b/100K/text/rot_214.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (45.22, -47.68, 62.53) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (24.90, -20.24, 35.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.63, -0.52) - Axis 2: (-0.81, 0.52, 0.27) - Axis 3: (-0.10, -0.58, 0.81) + Axis 1: (0.74, -0.04, -0.68) + Axis 2: (0.08, 1.00, 0.03) + Axis 3: (-0.67, 0.07, -0.74) Rotation applied: x=-10.1°, y=-58.1°, z=-146.6°. diff --git a/100K/text/rot_215.txt b/100K/text/rot_215.txt index 0d3ef26e973404d2c5dea618e8821bfbb82354f1..a57a5342d9630f438ad704214af89be2e201a8eb 100644 --- a/100K/text/rot_215.txt +++ b/100K/text/rot_215.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (19.49, -31.08, -82.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (5.84, -13.33, -45.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.13, -0.58) - Axis 2: (0.04, 0.98, 0.17) - Axis 3: (0.60, 0.12, -0.79) + Axis 1: (-0.42, -0.85, 0.31) + Axis 2: (-0.87, 0.48, 0.13) + Axis 3: (0.25, 0.21, 0.94) Rotation applied: x=-161.1°, y=39.8°, z=44.5°. diff --git a/100K/text/rot_216.txt b/100K/text/rot_216.txt index fc0f114d3baffdbf199be85003065698542cdb35..b0af6b301352dad330a39aa19b43deb28b447986 100644 --- a/100K/text/rot_216.txt +++ b/100K/text/rot_216.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (8.37, -23.54, 87.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-0.78, -14.98, 45.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.23, 0.35) - Axis 2: (0.09, 0.72, 0.69) - Axis 3: (-0.41, 0.66, -0.63) + Axis 1: (-0.21, 0.96, 0.20) + Axis 2: (0.90, 0.11, 0.43) + Axis 3: (0.39, 0.27, -0.88) Rotation applied: x=46.5°, y=-15.2°, z=-70.3°. diff --git a/100K/text/rot_217.txt b/100K/text/rot_217.txt index 3d6e885a938836eca08fd249b14d20295c676a14..0652ec0ac2a7903d77bd245d151fcb63d520944e 100644 --- a/100K/text/rot_217.txt +++ b/100K/text/rot_217.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-54.44, 54.06, 48.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-24.04, 30.98, 27.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.38, -0.76) - Axis 2: (0.64, 0.41, -0.65) - Axis 3: (-0.56, 0.83, -0.03) + Axis 1: (-0.16, -0.81, 0.57) + Axis 2: (0.97, -0.02, 0.24) + Axis 3: (-0.18, 0.59, 0.78) Rotation applied: x=14.5°, y=17.7°, z=102.9°. diff --git a/100K/text/rot_218.txt b/100K/text/rot_218.txt index fece652e0d048da2d7bfdeffa675bed459ba767a..e72d7872e1d222c586e166620e8367f3cf1ffa6e 100644 --- a/100K/text/rot_218.txt +++ b/100K/text/rot_218.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (82.22, 27.08, -27.09) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (43.11, 10.48, -18.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.70, 0.61) - Axis 2: (0.78, -0.11, 0.62) - Axis 3: (-0.50, -0.71, 0.50) + Axis 1: (-0.35, 0.54, -0.77) + Axis 2: (-0.38, -0.83, -0.41) + Axis 3: (0.86, -0.15, -0.49) Rotation applied: x=128.8°, y=46.6°, z=80.9°. diff --git a/100K/text/rot_219.txt b/100K/text/rot_219.txt index 69d830e079df4a39858b2eac264e597f70bca87b..9f030100492124d079100619fccdbc6042689823 100644 --- a/100K/text/rot_219.txt +++ b/100K/text/rot_219.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-6.58, -69.70, 57.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (2.28, -36.64, 31.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.42, -0.09) - Axis 2: (0.37, 0.87, 0.33) - Axis 3: (-0.22, -0.26, 0.94) + Axis 1: (0.13, 0.56, 0.82) + Axis 2: (0.91, 0.26, -0.32) + Axis 3: (-0.39, 0.79, -0.48) Rotation applied: x=32.4°, y=-81.5°, z=100.2°. diff --git a/100K/text/rot_22.txt b/100K/text/rot_22.txt index eebcc1fe9b1958cdc7cd893f29bcfb2994cf3cd8..e3fdb298f9e0018b0ac21de3467b37de269a28e6 100644 --- a/100K/text/rot_22.txt +++ b/100K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-57.08, 48.45, 51.21) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-25.61, 27.42, 30.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.23, -0.86) - Axis 2: (-0.71, -0.47, 0.52) - Axis 3: (0.53, -0.85, -0.05) + Axis 1: (0.24, 0.87, -0.42) + Axis 2: (0.94, -0.10, 0.32) + Axis 3: (0.24, -0.47, -0.85) Rotation applied: x=7.5°, y=10.0°, z=99.0°. diff --git a/100K/text/rot_220.txt b/100K/text/rot_220.txt index 04c27fbbbbe3cfcd3059e30717328bea5408c2da..a24da17d2ad9b616621fcca5d6aee7dd90cd823c 100644 --- a/100K/text/rot_220.txt +++ b/100K/text/rot_220.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (85.69, 29.36, -4.87) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.18, 17.37, -7.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.14, 0.96) - Axis 2: (-0.75, 0.66, -0.09) - Axis 3: (0.62, 0.74, 0.26) + Axis 1: (-0.24, 0.96, 0.12) + Axis 2: (-0.53, -0.02, -0.85) + Axis 3: (0.81, 0.27, -0.52) Rotation applied: x=146.6°, y=-10.6°, z=76.4°. diff --git a/100K/text/rot_221.txt b/100K/text/rot_221.txt index 058c65716df4dcd5eb83b11fcfb04355480e8fee..3daff5f25d0c40a2719164af5a1a359bb825d731 100644 --- a/100K/text/rot_221.txt +++ b/100K/text/rot_221.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (52.07, -11.20, 73.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (25.13, -1.13, 41.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.87, 0.50) - Axis 2: (0.99, 0.02, -0.10) - Axis 3: (-0.10, 0.50, -0.86) + Axis 1: (-0.74, -0.35, 0.57) + Axis 2: (-0.48, 0.87, -0.10) + Axis 3: (-0.46, -0.35, -0.82) Rotation applied: x=8.3°, y=-55.3°, z=-128.2°. diff --git a/100K/text/rot_222.txt b/100K/text/rot_222.txt index d30f25ff7b887c7ef5c752d4d78063bea2fa6358..5a9a86963c833b9db6971a4bd9aee3011b5249a2 100644 --- a/100K/text/rot_222.txt +++ b/100K/text/rot_222.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (11.50, -17.04, -88.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (0.45, -7.83, -47.49) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.17, -0.41) - Axis 2: (0.30, -0.91, -0.29) - Axis 3: (-0.33, -0.38, 0.87) + Axis 1: (0.01, -0.96, 0.27) + Axis 2: (0.94, -0.09, -0.34) + Axis 3: (0.35, 0.25, 0.90) Rotation applied: x=-144.5°, y=40.9°, z=78.2°. diff --git a/100K/text/rot_223.txt b/100K/text/rot_223.txt index 605dc034773b77a617f6ae427ef6b72296069017..55654b2a18fadec9e2c4c3544bcdc9f8865c7e24 100644 --- a/100K/text/rot_223.txt +++ b/100K/text/rot_223.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (80.31, 3.67, -42.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (43.02, -3.76, -21.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.82, -0.25) - Axis 2: (0.72, 0.58, 0.38) - Axis 3: (-0.45, -0.02, 0.89) + Axis 1: (0.34, 0.42, 0.85) + Axis 2: (0.23, 0.84, -0.50) + Axis 3: (0.91, -0.36, -0.19) Rotation applied: x=-33.7°, y=75.1°, z=-69.3°. diff --git a/100K/text/rot_224.txt b/100K/text/rot_224.txt index 01322cba003d022f33c89132c96cf7e1a597a1af..4b10e4a4f826bfa7ba576d5005c07c4d22242457 100644 --- a/100K/text/rot_224.txt +++ b/100K/text/rot_224.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (41.21, -5.30, -80.63) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (18.24, -7.19, -43.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.89, -0.40) - Axis 2: (-0.98, 0.20, 0.03) - Axis 3: (-0.05, -0.40, 0.92) + Axis 1: (-0.75, 0.44, -0.50) + Axis 2: (0.61, 0.75, -0.26) + Axis 3: (-0.26, 0.50, 0.83) Rotation applied: x=-154.3°, y=54.1°, z=131.3°. diff --git a/100K/text/rot_225.txt b/100K/text/rot_225.txt index 77b7f3989aefa54b0a569024b6ff718bfdbca007..a25063ba5f0a8b8b9c473f1c445aed3b527c3a8c 100644 --- a/100K/text/rot_225.txt +++ b/100K/text/rot_225.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (69.60, -44.20, -37.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (35.57, -20.69, -24.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, -0.03, 0.99) - Axis 2: (0.01, 1.00, 0.03) - Axis 3: (0.99, -0.01, -0.11) + Axis 1: (-0.61, -0.80, -0.00) + Axis 2: (0.63, -0.48, 0.61) + Axis 3: (-0.48, 0.37, 0.79) Rotation applied: x=162.1°, y=5.4°, z=25.6°. diff --git a/100K/text/rot_226.txt b/100K/text/rot_226.txt index f4bb77ede2694c7c218f8211d39cebbb17d28843..db8edbbe3cadb8f498f4a287a3689c0c47f04828 100644 --- a/100K/text/rot_226.txt +++ b/100K/text/rot_226.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (9.66, -89.56, -10.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (10.83, -46.50, -6.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.18, 0.41) - Axis 2: (0.44, 0.45, 0.78) - Axis 3: (0.05, -0.88, 0.48) + Axis 1: (0.34, -0.15, 0.93) + Axis 2: (0.79, 0.58, -0.20) + Axis 3: (-0.51, 0.80, 0.32) Rotation applied: x=-152.7°, y=-50.3°, z=-67.5°. diff --git a/100K/text/rot_227.txt b/100K/text/rot_227.txt index 41fe7ec9158eefa982412193a8b29ab8149c6201..a28b627db0a65a48ec81dee74d770ea7b9c0a108 100644 --- a/100K/text/rot_227.txt +++ b/100K/text/rot_227.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (25.33, -41.10, -76.79) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (9.36, -25.77, -39.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.94, 0.02) - Axis 2: (-0.94, 0.33, 0.09) - Axis 3: (0.09, -0.01, 1.00) + Axis 1: (-0.79, 0.32, -0.52) + Axis 2: (0.61, 0.50, -0.62) + Axis 3: (-0.07, 0.81, 0.59) Rotation applied: x=-109.1°, y=58.8°, z=163.3°. diff --git a/100K/text/rot_228.txt b/100K/text/rot_228.txt index 139343ee57c742054d1946da497529afd32df2e2..39fa27cbfeb5957461590a76039e0afa257538d6 100644 --- a/100K/text/rot_228.txt +++ b/100K/text/rot_228.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (16.15, 63.39, 62.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (13.63, 30.93, 34.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.33, -0.61) - Axis 2: (0.62, -0.08, -0.78) - Axis 3: (0.31, 0.94, 0.15) + Axis 1: (-0.65, -0.51, 0.57) + Axis 2: (-0.60, 0.80, 0.02) + Axis 3: (-0.46, -0.33, -0.82) Rotation applied: x=29.5°, y=12.0°, z=55.5°. diff --git a/100K/text/rot_229.txt b/100K/text/rot_229.txt index 4276493bdb4a01f2cfa2cf565f15db79fb58c4dc..9d1c2fc9c0497239276026534b88fb9ed6ca14d9 100644 --- a/100K/text/rot_229.txt +++ b/100K/text/rot_229.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-76.95, 47.64, -6.12) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-41.96, 23.49, 2.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.32, 0.71) - Axis 2: (-0.67, -0.24, -0.70) - Axis 3: (-0.40, 0.92, 0.06) + Axis 1: (0.33, 0.75, 0.57) + Axis 2: (-0.10, 0.63, -0.77) + Axis 3: (0.94, -0.20, -0.28) Rotation applied: x=-62.7°, y=-21.8°, z=94.1°. diff --git a/100K/text/rot_23.txt b/100K/text/rot_23.txt index 6243346b0cf515d8b943850ab24f6eb10ddd36de..2c4c34bdc031b8dd825ae771b740b0998e29c0e8 100644 --- a/100K/text/rot_23.txt +++ b/100K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (38.59, -48.54, 66.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (21.00, -20.74, 38.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.62, -0.60) - Axis 2: (-0.84, 0.50, 0.19) - Axis 3: (-0.18, -0.60, 0.78) + Axis 1: (0.81, -0.02, -0.59) + Axis 2: (0.06, 1.00, 0.06) + Axis 3: (0.59, -0.08, 0.81) Rotation applied: x=-6.0°, y=-52.0°, z=-149.3°. diff --git a/100K/text/rot_230.txt b/100K/text/rot_230.txt index f196dc1cbb2f205d08af73a93c2a0fac389618ce..3bc1ecb6f0baaed15527c776d9f2a019554ee509 100644 --- a/100K/text/rot_230.txt +++ b/100K/text/rot_230.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (28.53, 75.92, -40.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (19.61, 40.17, -17.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.45, -0.60) - Axis 2: (0.58, -0.81, -0.02) - Axis 3: (0.48, 0.37, -0.80) + Axis 1: (0.72, -0.46, -0.52) + Axis 2: (0.44, -0.27, 0.85) + Axis 3: (-0.53, -0.85, 0.01) Rotation applied: x=-50.7°, y=46.2°, z=-2.2°. diff --git a/100K/text/rot_231.txt b/100K/text/rot_231.txt index 03f496a6daa4029c6e4643e6a59f8a560cbd32fe..82972ccc55f5c28866350018347b0c8ac71b4cbd 100644 --- a/100K/text/rot_231.txt +++ b/100K/text/rot_231.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (3.44, -88.40, 20.02) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.03, -45.33, 16.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.10, 0.98) - Axis 2: (-0.83, 0.51, 0.21) - Axis 3: (0.52, 0.85, -0.01) + Axis 1: (-0.99, -0.09, 0.13) + Axis 2: (0.04, 0.65, 0.76) + Axis 3: (-0.15, 0.75, -0.64) Rotation applied: x=-32.5°, y=-6.3°, z=-147.1°. diff --git a/100K/text/rot_232.txt b/100K/text/rot_232.txt index e6f63ace813255cb6419337a7d4f4562a0b5ad95..15975b2b260cf23580afb85daee3338a8085e160 100644 --- a/100K/text/rot_232.txt +++ b/100K/text/rot_232.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-0.94, 70.70, -56.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.24, 35.18, -32.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.08, 0.42) - Axis 2: (0.09, 0.92, 0.37) - Axis 3: (-0.42, 0.37, -0.83) + Axis 1: (-0.36, -0.52, -0.77) + Axis 2: (0.81, -0.58, 0.01) + Axis 3: (-0.45, -0.62, 0.64) Rotation applied: x=162.2°, y=65.4°, z=-170.2°. diff --git a/100K/text/rot_233.txt b/100K/text/rot_233.txt index d311ac7822bc305033222a1feb181c833e60e23a..e908343f2f20e1000745fbf214a0b40a9c951e71 100644 --- a/100K/text/rot_233.txt +++ b/100K/text/rot_233.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-89.73, 0.46, -13.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.78, -4.50, -3.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.91, 0.23) - Axis 2: (0.35, 0.09, 0.93) - Axis 3: (0.86, -0.41, -0.29) + Axis 1: (-0.21, 0.36, 0.91) + Axis 2: (-0.41, 0.81, -0.42) + Axis 3: (0.89, 0.46, 0.03) Rotation applied: x=-94.7°, y=-42.1°, z=146.9°. diff --git a/100K/text/rot_234.txt b/100K/text/rot_234.txt index ce0364c2194bccdf8426942638d8eef300f93ea0..6ad0fdc7dc2c4fd8d2ce64342cbb7b4ca6f88034 100644 --- a/100K/text/rot_234.txt +++ b/100K/text/rot_234.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (67.90, 23.53, -55.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (37.35, 16.56, -25.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.92, -0.25) - Axis 2: (0.21, -0.32, 0.92) - Axis 3: (0.93, -0.23, -0.29) + Axis 1: (0.71, -0.43, 0.56) + Axis 2: (0.22, -0.62, -0.76) + Axis 3: (-0.67, -0.66, 0.34) Rotation applied: x=-97.8°, y=-8.5°, z=-20.0°. diff --git a/100K/text/rot_235.txt b/100K/text/rot_235.txt index 4e22f87c08cda6a17a85f84ac80b0770501f84e8..2f3e98feb3afd68bc54a5a09393e3a0d785ad483 100644 --- a/100K/text/rot_235.txt +++ b/100K/text/rot_235.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-1.07, -75.47, 50.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.55, -36.79, 31.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.14, -0.79) - Axis 2: (-0.55, 0.78, 0.29) - Axis 3: (0.58, 0.61, -0.55) + Axis 1: (0.81, -0.26, -0.52) + Axis 2: (0.49, 0.79, 0.36) + Axis 3: (0.32, -0.55, 0.78) Rotation applied: x=-23.3°, y=-38.4°, z=-165.4°. diff --git a/100K/text/rot_236.txt b/100K/text/rot_236.txt index 39867f2cd117c455e3277815cec5efa1d2823575..989857c988307eeb8c0ef719c5a2ce41552834e6 100644 --- a/100K/text/rot_236.txt +++ b/100K/text/rot_236.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (56.35, 67.92, 20.95) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (25.43, 39.61, 10.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.85, -0.36) - Axis 2: (0.82, 0.14, -0.55) - Axis 3: (0.42, 0.51, 0.75) + Axis 1: (-0.40, 0.15, 0.91) + Axis 2: (0.88, -0.23, 0.42) + Axis 3: (-0.28, -0.96, 0.04) Rotation applied: x=-178.1°, y=-66.4°, z=88.4°. diff --git a/100K/text/rot_237.txt b/100K/text/rot_237.txt index 2960415f71304f6d6c30e34adaa3ec97b3468133..385ba608ebc476b7008f7736c0be93358ab6ff26 100644 --- a/100K/text/rot_237.txt +++ b/100K/text/rot_237.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-2.95, -29.71, -85.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-4.98, -11.19, -46.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.43, -0.46) - Axis 2: (0.38, 0.90, 0.19) - Axis 3: (0.49, -0.03, -0.87) + Axis 1: (-0.64, -0.69, 0.34) + Axis 2: (-0.64, 0.72, 0.27) + Axis 3: (-0.43, -0.05, -0.90) Rotation applied: x=-151.3°, y=44.5°, z=31.8°. diff --git a/100K/text/rot_238.txt b/100K/text/rot_238.txt index 1a3f3c1d2be1e57a9e96cb62606cdca368201a4d..73be3b3779151f18925cfe9f18e183696ef50c2c 100644 --- a/100K/text/rot_238.txt +++ b/100K/text/rot_238.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-71.00, 22.21, -51.89) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-38.81, 15.92, -23.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.54, 0.55) - Axis 2: (0.72, 0.68, 0.16) - Axis 3: (0.28, -0.50, 0.82) + Axis 1: (0.44, 0.81, -0.38) + Axis 2: (-0.05, -0.40, -0.91) + Axis 3: (0.90, -0.42, 0.13) Rotation applied: x=-64.5°, y=41.5°, z=85.7°. diff --git a/100K/text/rot_239.txt b/100K/text/rot_239.txt index 53a5557fa632a0e44298735be9cbac595d56d5fe..58875707ab5ecf8df862c69d9e4ec1dd36f7fdd4 100644 --- a/100K/text/rot_239.txt +++ b/100K/text/rot_239.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (14.89, 40.52, 79.78) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (8.88, 26.36, 39.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.85, 0.16) - Axis 2: (-0.75, 0.33, -0.58) - Axis 3: (-0.44, 0.41, 0.80) + Axis 1: (0.88, -0.47, -0.01) + Axis 2: (-0.25, -0.50, 0.83) + Axis 3: (-0.40, -0.73, -0.56) Rotation applied: x=78.8°, y=-27.4°, z=144.1°. diff --git a/100K/text/rot_24.txt b/100K/text/rot_24.txt index 5d6aef32cbf9687abd418ec80f88bbfb30f06090..8750e3cbafc927477846887d9e04cd4cfb7e3894 100644 --- a/100K/text/rot_24.txt +++ b/100K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (49.15, 70.01, -30.17) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (30.55, 33.45, -16.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.22, -0.12) - Axis 2: (0.11, 0.80, 0.58) - Axis 3: (0.22, 0.55, -0.80) + Axis 1: (0.00, 0.31, 0.95) + Axis 2: (-0.49, 0.83, -0.27) + Axis 3: (0.87, 0.46, -0.15) Rotation applied: x=32.2°, y=77.9°, z=42.1°. diff --git a/100K/text/rot_240.txt b/100K/text/rot_240.txt index aa51c0f4525211a4e4f9a8a8992e97314f359e68..18c6840d6abf84051e7a263b14af4f68623445f1 100644 --- a/100K/text/rot_240.txt +++ b/100K/text/rot_240.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (27.81, 31.38, 80.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (10.02, 14.13, 44.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.01, 0.63) - Axis 2: (0.09, 0.99, 0.13) - Axis 3: (-0.63, 0.16, -0.76) + Axis 1: (-0.33, 0.89, -0.32) + Axis 2: (0.93, 0.37, 0.06) + Axis 3: (-0.17, 0.27, 0.95) Rotation applied: x=14.0°, y=-39.2°, z=-48.3°. diff --git a/100K/text/rot_241.txt b/100K/text/rot_241.txt index 99f074cc804cca5b58cd7e1658fdefd426acebe9..934cd72a5bf7cc855eb1b40937da543df0e84033 100644 --- a/100K/text/rot_241.txt +++ b/100K/text/rot_241.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (18.49, -19.92, -86.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.52, -8.51, -47.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.03, -0.51) - Axis 2: (-0.18, 0.95, 0.25) - Axis 3: (0.48, 0.31, -0.82) + Axis 1: (0.17, 0.95, -0.26) + Axis 2: (0.94, -0.24, -0.23) + Axis 3: (-0.28, -0.21, -0.94) Rotation applied: x=-152.6°, y=39.1°, z=64.0°. diff --git a/100K/text/rot_242.txt b/100K/text/rot_242.txt index 31c89278670d3ddefa4d9f3f6ef97bb66b5f0a6b..06f2bff690140404934dda043858de39c47fc422 100644 --- a/100K/text/rot_242.txt +++ b/100K/text/rot_242.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (14.09, -38.93, 80.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (13.09, -19.34, 42.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.21, -0.08) - Axis 2: (0.22, 0.97, -0.12) - Axis 3: (-0.05, 0.13, 0.99) + Axis 1: (0.10, 0.87, 0.49) + Axis 2: (0.80, 0.22, -0.56) + Axis 3: (-0.59, 0.45, -0.67) Rotation applied: x=59.8°, y=-56.7°, z=84.1°. diff --git a/100K/text/rot_243.txt b/100K/text/rot_243.txt index ec87ad76e61165d3ac63870f83266ced03cb9e89..4762d94ecbef4aee036ca802d27792c8ed5cda92 100644 --- a/100K/text/rot_243.txt +++ b/100K/text/rot_243.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (90.44, -6.53, -2.46) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (47.66, -5.27, 4.21) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, -0.03, 0.94) - Axis 2: (0.54, 0.82, -0.17) - Axis 3: (0.77, -0.57, -0.30) + Axis 1: (-0.00, 1.00, 0.08) + Axis 2: (0.45, 0.07, -0.89) + Axis 3: (0.89, -0.03, 0.45) Rotation applied: x=-39.0°, y=10.5°, z=-62.6°. diff --git a/100K/text/rot_244.txt b/100K/text/rot_244.txt index c955244a8071643e96b10205927d1a156c5d99f1..6cda33756133a079b87582c88eccf7c9e0005e45 100644 --- a/100K/text/rot_244.txt +++ b/100K/text/rot_244.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (74.43, 4.45, 51.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (41.05, -2.69, 24.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.91, 0.05) - Axis 2: (-0.10, 0.01, 1.00) - Axis 3: (0.91, 0.41, 0.08) + Axis 1: (0.60, 0.27, -0.75) + Axis 2: (-0.19, -0.86, -0.47) + Axis 3: (0.78, -0.42, 0.46) Rotation applied: x=64.7°, y=21.2°, z=22.4°. diff --git a/100K/text/rot_245.txt b/100K/text/rot_245.txt index 056e0b9ba5f9628d3b99d9635965eeae8828c04b..d04743233a42c0154ff6e1453644d0441bf58d0a 100644 --- a/100K/text/rot_245.txt +++ b/100K/text/rot_245.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (49.36, 32.03, 69.04) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (24.60, 12.21, 39.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, 0.47, -0.84) - Axis 2: (0.25, -0.88, -0.41) - Axis 3: (0.93, 0.09, 0.36) + Axis 1: (-0.76, 0.63, 0.15) + Axis 2: (0.61, 0.77, -0.18) + Axis 3: (0.23, 0.05, 0.97) Rotation applied: x=10.2°, y=-8.8°, z=-18.2°. diff --git a/100K/text/rot_246.txt b/100K/text/rot_246.txt index b94687ca7d3e0aae741c5a2d03088c22a8f559d9..b7d6f330f0d58b712937c8fa5b137078e8fda3d5 100644 --- a/100K/text/rot_246.txt +++ b/100K/text/rot_246.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-87.44, 23.84, -3.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.20, 9.07, 2.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.68, 0.50) - Axis 2: (0.52, 0.20, 0.83) - Axis 3: (0.66, -0.71, -0.25) + Axis 1: (0.05, 0.61, 0.79) + Axis 2: (-0.25, 0.78, -0.58) + Axis 3: (0.97, 0.17, -0.19) Rotation applied: x=-74.1°, y=-36.5°, z=117.2°. diff --git a/100K/text/rot_247.txt b/100K/text/rot_247.txt index 580eb0f01945e30ed790cca83bc143521a1dd6aa..410431a23d72a37060ac711387dff05f8fb8197a 100644 --- a/100K/text/rot_247.txt +++ b/100K/text/rot_247.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (35.91, 54.98, -62.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (24.23, 27.76, -30.97) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.23, -0.28) - Axis 2: (0.24, -0.97, -0.01) - Axis 3: (-0.27, -0.07, 0.96) + Axis 1: (-0.31, 0.75, 0.59) + Axis 2: (-0.60, 0.32, -0.73) + Axis 3: (0.74, 0.58, -0.34) Rotation applied: x=-77.7°, y=59.6°, z=-45.2°. diff --git a/100K/text/rot_248.txt b/100K/text/rot_248.txt index 50453cd02e065c88119e05e16f61e608414efcc6..b129a0c16cfcdd2b98df7d2ec83528058e8630c4 100644 --- a/100K/text/rot_248.txt +++ b/100K/text/rot_248.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-67.60, -17.22, 57.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-31.75, -10.39, 34.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, -0.55, 0.75) - Axis 2: (0.65, 0.73, 0.21) - Axis 3: (0.67, -0.41, -0.62) + Axis 1: (0.11, 0.85, 0.51) + Axis 2: (0.92, -0.28, 0.26) + Axis 3: (0.37, 0.44, -0.82) Rotation applied: x=-16.0°, y=-41.1°, z=114.1°. diff --git a/100K/text/rot_249.txt b/100K/text/rot_249.txt index 65574eb0f1814705c9482b92eef1f5928be2b51b..b1a649a1c0b4076739548c1057248b6c88c1ccfa 100644 --- a/100K/text/rot_249.txt +++ b/100K/text/rot_249.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-54.09, 67.04, -28.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-33.01, 32.78, -12.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.31, 0.06) - Axis 2: (0.11, -0.15, 0.98) - Axis 3: (-0.30, 0.94, 0.18) + Axis 1: (-0.04, 0.45, 0.89) + Axis 2: (0.43, 0.82, -0.39) + Axis 3: (0.90, -0.37, 0.23) Rotation applied: x=-108.3°, y=-36.5°, z=106.2°. diff --git a/100K/text/rot_25.txt b/100K/text/rot_25.txt index 7f9beb8d383434354e85feedf8feb9713a620b6c..b68a2eb2432db20f478a5d9332df2553965499b7 100644 --- a/100K/text/rot_25.txt +++ b/100K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (34.52, -82.35, 15.95) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (14.53, -44.05, 12.86) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.27, 0.93) - Axis 2: (-0.97, 0.09, -0.23) - Axis 3: (0.02, 0.96, 0.28) + Axis 1: (-0.78, -0.49, -0.40) + Axis 2: (-0.60, 0.40, 0.69) + Axis 3: (0.18, -0.78, 0.60) Rotation applied: x=-17.0°, y=20.5°, z=-118.3°. diff --git a/100K/text/rot_250.txt b/100K/text/rot_250.txt index 8a86f19b4cac8de0f9ef8be968cb3e32ca2f7c72..b0beb363ebc7c497e35bf090c84ea50a81f68e7b 100644 --- a/100K/text/rot_250.txt +++ b/100K/text/rot_250.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-9.87, -5.32, 90.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (0.47, -1.81, 48.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.16, -0.41) - Axis 2: (0.33, 0.85, -0.40) - Axis 3: (0.29, -0.50, -0.82) + Axis 1: (0.06, 0.99, 0.14) + Axis 2: (0.93, 0.00, -0.37) + Axis 3: (-0.36, 0.15, -0.92) Rotation applied: x=38.7°, y=-34.0°, z=97.2°. diff --git a/100K/text/rot_251.txt b/100K/text/rot_251.txt index d5593ed09d8c1990f9f6ca365e0a8e68b7337cb8..8f7ecdec5a5bd05695347e75c8141f1ade8bb3de 100644 --- a/100K/text/rot_251.txt +++ b/100K/text/rot_251.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-22.75, 22.54, 84.87) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-7.31, 15.29, 45.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.38, -0.45) - Axis 2: (-0.05, -0.72, 0.70) - Axis 3: (-0.59, 0.58, 0.56) + Axis 1: (-0.34, 0.91, -0.25) + Axis 2: (0.91, 0.26, -0.32) + Axis 3: (0.23, 0.34, 0.91) Rotation applied: x=40.5°, y=-11.3°, z=120.7°. diff --git a/100K/text/rot_252.txt b/100K/text/rot_252.txt index ddbbe0a267ad5bc12a862c745f3c739f1996384c..af29d3ba9e31d5317a2b02a4244a44c63bd58dcc 100644 --- a/100K/text/rot_252.txt +++ b/100K/text/rot_252.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-17.40, 33.18, -82.61) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-9.65, 22.80, -41.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.90, 0.10) - Axis 2: (0.81, 0.33, 0.50) - Axis 3: (-0.41, -0.29, 0.86) + Axis 1: (0.91, 0.40, -0.12) + Axis 2: (-0.16, 0.60, 0.79) + Axis 3: (0.38, -0.70, 0.61) Rotation applied: x=-104.7°, y=33.7°, z=29.8°. diff --git a/100K/text/rot_253.txt b/100K/text/rot_253.txt index c30d51cdca483d256cf92b5db445e4788f1aaebd..7544583c5d4511b960da1ecb79d7e895725c8016 100644 --- a/100K/text/rot_253.txt +++ b/100K/text/rot_253.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (54.69, -71.90, -8.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (24.19, -41.30, -5.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.83, 0.14) - Axis 2: (0.59, -0.25, 0.77) - Axis 3: (-0.60, 0.50, 0.63) + Axis 1: (-0.09, -0.06, -0.99) + Axis 2: (0.98, 0.17, -0.10) + Axis 3: (0.17, -0.98, 0.04) Rotation applied: x=48.0°, y=64.0°, z=-51.3°. diff --git a/100K/text/rot_254.txt b/100K/text/rot_254.txt index 8800b87e33a49cdb0e345f6d36f8f58c1a743ad5..dc2a4a2da3ca1193d6796a20f26b03b8d36eb2a5 100644 --- a/100K/text/rot_254.txt +++ b/100K/text/rot_254.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (86.80, -23.36, 12.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.65, -15.20, 1.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.78, 0.60) - Axis 2: (-0.25, 0.55, -0.80) - Axis 3: (0.95, 0.31, -0.08) + Axis 1: (-0.35, -0.66, 0.66) + Axis 2: (0.51, 0.46, 0.73) + Axis 3: (0.79, -0.59, -0.17) Rotation applied: x=108.9°, y=25.4°, z=34.9°. diff --git a/100K/text/rot_255.txt b/100K/text/rot_255.txt index 6b65a2f2c36c4eb57bc6c36384ec2fe075df25dc..2d204f96a67666da6ddba706482c326abec25b78 100644 --- a/100K/text/rot_255.txt +++ b/100K/text/rot_255.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (87.86, 7.59, -21.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.09, 2.47, -16.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.50, 0.85) - Axis 2: (-0.67, 0.58, -0.47) - Axis 3: (0.73, 0.64, -0.23) + Axis 1: (0.11, -0.87, 0.48) + Axis 2: (0.60, 0.44, 0.66) + Axis 3: (0.79, -0.21, -0.58) Rotation applied: x=137.6°, y=25.0°, z=66.5°. diff --git a/100K/text/rot_256.txt b/100K/text/rot_256.txt index 25c9f8224c40facd7ed2b6f12017f4187e8855f9..783eaabb8c21c46adadd5a939d0f04373e53451e 100644 --- a/100K/text/rot_256.txt +++ b/100K/text/rot_256.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (70.12, 51.57, -25.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (35.26, 31.29, -9.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.94, -0.28) - Axis 2: (-0.07, -0.29, 0.95) - Axis 3: (0.98, 0.16, 0.12) + Axis 1: (0.54, -0.19, 0.82) + Axis 2: (0.71, -0.42, -0.56) + Axis 3: (-0.45, -0.89, 0.10) Rotation applied: x=-93.3°, y=-31.8°, z=1.2°. diff --git a/100K/text/rot_257.txt b/100K/text/rot_257.txt index c81f0bd6086c6f58e3e5f9a487b9e083582f9077..1fe8f4198c76277c658eafbcfa28a417dc6c840a 100644 --- a/100K/text/rot_257.txt +++ b/100K/text/rot_257.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (73.91, -47.59, -22.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (36.32, -26.85, -16.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, -0.68, -0.69) - Axis 2: (0.31, -0.73, 0.61) - Axis 3: (0.92, 0.06, -0.40) + Axis 1: (-0.31, -0.65, 0.69) + Axis 2: (0.84, 0.16, 0.52) + Axis 3: (-0.46, 0.74, 0.50) Rotation applied: x=129.6°, y=38.9°, z=28.4°. diff --git a/100K/text/rot_258.txt b/100K/text/rot_258.txt index 16529d804d35086d3e56cecfd210990b7d1f01db..9957f375e3503fdddde623e9715af0ca6533e929 100644 --- a/100K/text/rot_258.txt +++ b/100K/text/rot_258.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-75.66, -31.10, 39.19) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-36.78, -20.50, 23.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.93, -0.32) - Axis 2: (-0.74, -0.34, -0.58) - Axis 3: (0.65, -0.14, -0.75) + Axis 1: (0.21, 0.40, 0.89) + Axis 2: (0.82, -0.56, 0.06) + Axis 3: (0.53, 0.72, -0.44) Rotation applied: x=-52.6°, y=-68.3°, z=132.9°. diff --git a/100K/text/rot_259.txt b/100K/text/rot_259.txt index f8c1390e034dda60b0c2a8c05caac2fd4ffb62c3..28fe29c2fe9719b687a2940f11f066584bcf402d 100644 --- a/100K/text/rot_259.txt +++ b/100K/text/rot_259.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-21.95, -53.72, 69.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-16.99, -28.68, 34.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.01, 0.09) - Axis 2: (-0.08, -0.35, -0.93) - Axis 3: (-0.04, 0.94, -0.35) + Axis 1: (-0.00, 0.84, 0.55) + Axis 2: (0.74, -0.36, 0.56) + Axis 3: (0.67, 0.41, -0.62) Rotation applied: x=62.5°, y=5.5°, z=-90.5°. diff --git a/100K/text/rot_26.txt b/100K/text/rot_26.txt index 9d3c32b2a48473ea6d1e20334e7e787d7df664a8..01ac40e5545cba0cd62a7fb1af7aca061afa9887 100644 --- a/100K/text/rot_26.txt +++ b/100K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-0.19, 89.63, 13.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.66, 47.74, 4.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.36, 0.22) - Axis 2: (0.09, 0.35, 0.93) - Axis 3: (-0.41, 0.87, -0.28) + Axis 1: (-0.36, 0.22, -0.91) + Axis 2: (0.81, -0.41, -0.42) + Axis 3: (-0.46, -0.89, -0.03) Rotation applied: x=84.7°, y=41.8°, z=122.6°. diff --git a/100K/text/rot_260.txt b/100K/text/rot_260.txt index e067cdd742b4dbbcefc4d51cceb6829672ca0671..5e1abd5848f1dfc25f0878ba7c77eec55480a0a4 100644 --- a/100K/text/rot_260.txt +++ b/100K/text/rot_260.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (84.31, 20.00, 26.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (42.64, 15.80, 15.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.99, 0.08) - Axis 2: (0.74, -0.00, -0.67) - Axis 3: (0.67, -0.11, 0.73) + Axis 1: (-0.20, -0.11, 0.97) + Axis 2: (-0.66, 0.75, -0.05) + Axis 3: (0.72, 0.66, 0.22) Rotation applied: x=-97.1°, y=-73.1°, z=-18.8°. diff --git a/100K/text/rot_261.txt b/100K/text/rot_261.txt index 559f56774f0a639129a7ad2b4fdd764baf5457e3..7efd68f107623c60fd358b2d387c1aa950f71845 100644 --- a/100K/text/rot_261.txt +++ b/100K/text/rot_261.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-10.78, 65.85, 61.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-10.03, 36.90, 29.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.74, -0.42) - Axis 2: (0.76, 0.63, 0.18) - Axis 3: (-0.40, 0.23, 0.89) + Axis 1: (0.82, 0.41, -0.41) + Axis 2: (0.48, -0.09, 0.87) + Axis 3: (0.32, -0.91, -0.27) Rotation applied: x=105.6°, y=-45.9°, z=-174.2°. diff --git a/100K/text/rot_262.txt b/100K/text/rot_262.txt index 2fba7b148ece78cfdc7e7de42c440d6c83f9dbc4..241704a53134d0425abe04dee17ecd4aa8be0d73 100644 --- a/100K/text/rot_262.txt +++ b/100K/text/rot_262.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (42.17, 47.51, 64.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (23.97, 28.88, 30.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.61, 0.43) - Axis 2: (-0.73, 0.43, -0.52) - Axis 3: (-0.13, 0.67, 0.73) + Axis 1: (0.70, -0.72, -0.04) + Axis 2: (0.19, 0.24, -0.95) + Axis 3: (-0.69, -0.66, -0.30) Rotation applied: x=96.8°, y=-25.2°, z=118.6°. diff --git a/100K/text/rot_263.txt b/100K/text/rot_263.txt index 24f4ba2d62fa59278b7e9e8a419b6dd8df148a63..91aebd502ac2e6b82781f1bea41969d2537f85ac 100644 --- a/100K/text/rot_263.txt +++ b/100K/text/rot_263.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-24.31, -80.72, -33.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-7.33, -44.38, -17.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.47, 0.31) - Axis 2: (0.38, 0.05, 0.92) - Axis 3: (0.42, 0.88, -0.22) + Axis 1: (0.02, -0.46, 0.89) + Axis 2: (0.98, 0.20, 0.08) + Axis 3: (-0.21, 0.87, 0.45) Rotation applied: x=-135.6°, y=-37.1°, z=-104.9°. diff --git a/100K/text/rot_264.txt b/100K/text/rot_264.txt index 788709131baf702928d62a27dedc40d0821f680c..695f537a731f216582980fc1be25a3262fd6058c 100644 --- a/100K/text/rot_264.txt +++ b/100K/text/rot_264.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (79.52, 34.30, -26.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (39.12, 21.66, -17.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.47, 0.87) - Axis 2: (-0.67, 0.60, 0.44) - Axis 3: (0.73, 0.64, 0.23) + Axis 1: (-0.10, 0.84, 0.53) + Axis 2: (0.81, -0.24, 0.53) + Axis 3: (0.57, 0.48, -0.66) Rotation applied: x=176.2°, y=-23.3°, z=66.8°. diff --git a/100K/text/rot_265.txt b/100K/text/rot_265.txt index 4c3226058e027e3e41abef94fa0057832612d881..7024ebf813313dff21450b750360d9f91ce8cc96 100644 --- a/100K/text/rot_265.txt +++ b/100K/text/rot_265.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (28.72, 51.09, -69.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (10.51, 25.30, -39.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.30, -0.83) - Axis 2: (-0.88, 0.20, 0.42) - Axis 3: (-0.04, -0.93, 0.36) + Axis 1: (-0.67, 0.73, 0.16) + Axis 2: (0.75, 0.64, 0.17) + Axis 3: (-0.02, -0.24, 0.97) Rotation applied: x=-169.2°, y=8.4°, z=111.1°. diff --git a/100K/text/rot_266.txt b/100K/text/rot_266.txt index c8b6cae8330020c2821bf45f81c0114bfa6f5d00..496e263348a2dd8bfbb6712545b9ebc402e8d9e5 100644 --- a/100K/text/rot_266.txt +++ b/100K/text/rot_266.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-13.80, -89.31, -7.88) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-7.75, -47.48, 1.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, -0.43, 0.89) - Axis 2: (-0.71, 0.57, 0.41) - Axis 3: (0.68, 0.70, 0.21) + Axis 1: (-0.98, 0.06, 0.16) + Axis 2: (0.17, 0.37, 0.91) + Axis 3: (0.01, -0.93, 0.37) Rotation applied: x=-49.3°, y=0.1°, z=-157.4°. diff --git a/100K/text/rot_267.txt b/100K/text/rot_267.txt index cdbc1437d41acc3783d38238f92da0121dc88754..e113b3b4a481e13649b972bb76963bd1eb199e28 100644 --- a/100K/text/rot_267.txt +++ b/100K/text/rot_267.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (3.87, 31.09, -85.13) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-3.36, 18.44, -44.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.17, -0.32) - Axis 2: (-0.13, 0.65, 0.75) - Axis 3: (0.34, 0.74, -0.58) + Axis 1: (0.13, 0.95, 0.27) + Axis 2: (0.89, 0.01, -0.45) + Axis 3: (-0.43, 0.30, -0.85) Rotation applied: x=-130.9°, y=11.2°, z=76.2°. diff --git a/100K/text/rot_268.txt b/100K/text/rot_268.txt index 65928a30c01ec458e25852fb56c710c6b665f0de..f7491aa101d65b13cce87a02d6311af753ecf1c7 100644 --- a/100K/text/rot_268.txt +++ b/100K/text/rot_268.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (79.22, -14.46, -41.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.24, -8.69, -16.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.07, -0.68) - Axis 2: (-0.42, -0.74, 0.53) - Axis 3: (-0.54, 0.67, 0.51) + Axis 1: (0.05, 1.00, -0.09) + Axis 2: (-0.01, -0.09, -1.00) + Axis 3: (1.00, -0.05, -0.00) Rotation applied: x=-68.0°, y=13.0°, z=-71.7°. diff --git a/100K/text/rot_269.txt b/100K/text/rot_269.txt index ea4dd0b1701397a031a227658831466f3d7c656b..3ff5d7966c42d8085b4b73835d8482eb2328c985 100644 --- a/100K/text/rot_269.txt +++ b/100K/text/rot_269.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (50.93, -13.29, 73.88) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (31.63, -6.35, 35.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.24, 0.29) - Axis 2: (-0.07, -0.87, 0.49) - Axis 3: (0.37, 0.43, 0.82) + Axis 1: (0.23, 0.97, 0.11) + Axis 2: (0.46, -0.01, -0.89) + Axis 3: (0.86, -0.26, 0.44) Rotation applied: x=88.2°, y=-31.4°, z=64.5°. diff --git a/100K/text/rot_27.txt b/100K/text/rot_27.txt index cafc6c1611a54ce7a931753c6f46c3faf20ead1d..8bf2379eccb9a58bfcaa5ab14f6cd9fd72ab6226 100644 --- a/100K/text/rot_27.txt +++ b/100K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-64.45, 54.55, 33.15) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-30.39, 30.35, 21.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, 0.22, 0.95) - Axis 2: (0.87, 0.40, -0.30) - Axis 3: (-0.44, 0.89, -0.10) + Axis 1: (0.42, 0.84, -0.34) + Axis 2: (0.80, -0.17, 0.57) + Axis 3: (0.42, -0.52, -0.75) Rotation applied: x=-8.7°, y=12.5°, z=90.8°. diff --git a/100K/text/rot_270.txt b/100K/text/rot_270.txt index 7a23388746d0b5d5f0435ce62940e29957f43055..db19ac1b547a7d99ffd3139e149e911ef406108f 100644 --- a/100K/text/rot_270.txt +++ b/100K/text/rot_270.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (58.57, -36.24, 59.03) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (34.52, -14.69, 30.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.40, 0.16) - Axis 2: (-0.38, 0.91, 0.18) - Axis 3: (0.22, -0.10, 0.97) + Axis 1: (-0.21, 0.65, 0.73) + Axis 2: (0.32, 0.75, -0.58) + Axis 3: (0.92, -0.11, 0.37) Rotation applied: x=100.0°, y=-71.8°, z=83.2°. diff --git a/100K/text/rot_271.txt b/100K/text/rot_271.txt index d6496c1c20014c03263b7987749de55fccb563c7..9d899ec45ba3bc80ee006722b184a2de159a540e 100644 --- a/100K/text/rot_271.txt +++ b/100K/text/rot_271.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-10.83, 65.59, -61.72) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-0.93, 37.19, -30.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.79, -0.28) - Axis 2: (-0.83, 0.56, 0.02) - Axis 3: (-0.14, -0.25, 0.96) + Axis 1: (-0.73, 0.34, 0.60) + Axis 2: (0.67, 0.15, 0.73) + Axis 3: (-0.16, -0.93, 0.34) Rotation applied: x=-76.5°, y=60.4°, z=-2.2°. diff --git a/100K/text/rot_272.txt b/100K/text/rot_272.txt index 1435ee0c56404b3b4723907bda8223a8985db44d..d3f04c785d706bf2a5e1fa4e40f76bbbf4515dfb 100644 --- a/100K/text/rot_272.txt +++ b/100K/text/rot_272.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-18.63, 81.95, 34.13) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-6.34, 45.61, 14.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.64, 0.31) - Axis 2: (0.24, 0.20, 0.95) - Axis 3: (-0.67, 0.74, 0.01) + Axis 1: (-0.62, 0.25, -0.74) + Axis 2: (0.75, -0.07, -0.65) + Axis 3: (0.22, 0.96, 0.15) Rotation applied: x=87.5°, y=24.1°, z=140.2°. diff --git a/100K/text/rot_273.txt b/100K/text/rot_273.txt index 0cd1395d91349b47d2c67286bdcf68da09821007..15f0fc4774590eb9b487dd9ecceae6721ce13d6f 100644 --- a/100K/text/rot_273.txt +++ b/100K/text/rot_273.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (33.21, 16.16, 82.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (19.44, 13.68, 41.86) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.73, 0.07) - Axis 2: (-0.70, 0.61, -0.37) - Axis 3: (-0.23, 0.30, 0.93) + Axis 1: (0.73, -0.63, -0.25) + Axis 2: (-0.28, -0.61, 0.74) + Axis 3: (-0.62, -0.47, -0.62) Rotation applied: x=73.4°, y=-41.8°, z=133.4°. diff --git a/100K/text/rot_274.txt b/100K/text/rot_274.txt index 64c6bc5494d1959c08f74011a89619c5462da7fc..898c194ad3d761d11e3a1ee97d2e3d9f1c39a1b1 100644 --- a/100K/text/rot_274.txt +++ b/100K/text/rot_274.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (78.88, -39.18, 21.70) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (42.46, -21.92, 5.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.59, 0.76) - Axis 2: (0.00, 0.79, -0.62) - Axis 3: (0.96, 0.17, 0.22) + Axis 1: (-0.56, -0.76, 0.33) + Axis 2: (0.35, 0.15, 0.92) + Axis 3: (0.75, -0.63, -0.19) Rotation applied: x=117.1°, y=4.7°, z=29.8°. diff --git a/100K/text/rot_275.txt b/100K/text/rot_275.txt index 5552628976c120a1d401ca5cf11da3fdbceaa53a..f3df6607403be42d3ff23b6df941320f802e0214 100644 --- a/100K/text/rot_275.txt +++ b/100K/text/rot_275.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-53.82, 44.60, 57.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-32.14, 19.11, 30.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.40, -0.05) - Axis 2: (-0.37, 0.89, -0.27) - Axis 3: (-0.15, 0.23, 0.96) + Axis 1: (0.25, -0.56, 0.79) + Axis 2: (0.37, 0.81, 0.46) + Axis 3: (0.89, -0.18, -0.41) Rotation applied: x=84.7°, y=-79.0°, z=-83.0°. diff --git a/100K/text/rot_276.txt b/100K/text/rot_276.txt index 919c548eeb0fea2514e0b42c889437ac87edf54f..bdf536e42b9c8573a79b39eb6dceb19478c14d6b 100644 --- a/100K/text/rot_276.txt +++ b/100K/text/rot_276.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (82.99, 10.60, 35.05) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.24, 10.66, 15.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.69, 0.54) - Axis 2: (-0.71, 0.67, 0.21) - Axis 3: (0.51, 0.28, 0.81) + Axis 1: (-0.29, 0.67, 0.68) + Axis 2: (-0.28, 0.62, -0.73) + Axis 3: (0.92, 0.40, -0.01) Rotation applied: x=141.0°, y=-55.2°, z=74.8°. diff --git a/100K/text/rot_277.txt b/100K/text/rot_277.txt index d2288189de90380b2cb4930ee2211aa22600d63b..4330a049a568b74884bed0b80d38ba014b914c0e 100644 --- a/100K/text/rot_277.txt +++ b/100K/text/rot_277.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (87.05, 11.31, 22.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.28, 9.65, 16.21) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.84, 0.54) - Axis 2: (0.64, 0.37, -0.68) - Axis 3: (0.77, -0.40, 0.50) + Axis 1: (-0.06, -0.57, 0.82) + Axis 2: (-0.67, 0.63, 0.39) + Axis 3: (0.74, 0.52, 0.42) Rotation applied: x=-57.9°, y=-48.9°, z=-51.5°. diff --git a/100K/text/rot_278.txt b/100K/text/rot_278.txt index 2ff5bc964c1311f1fa990ebcd55d9f4b8790fdee..dec5020382aae5d871afa10ef6e4170203e1fc01 100644 --- a/100K/text/rot_278.txt +++ b/100K/text/rot_278.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (63.35, 62.09, -18.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (29.33, 36.09, -12.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, -0.61, 0.70) - Axis 2: (0.76, -0.25, -0.60) - Axis 3: (-0.54, -0.75, -0.38) + Axis 1: (0.27, -0.62, -0.74) + Axis 2: (0.90, -0.11, 0.42) + Axis 3: (-0.34, -0.78, 0.53) Rotation applied: x=-174.3°, y=-36.7°, z=79.2°. diff --git a/100K/text/rot_279.txt b/100K/text/rot_279.txt index 2f63c02d678733b898062d0867ce5a906a0c6b81..c25b546ea77931760cae52506e9a6381ea2534ec 100644 --- a/100K/text/rot_279.txt +++ b/100K/text/rot_279.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (64.65, 27.81, -57.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (35.14, 19.20, -26.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.96, -0.19) - Axis 2: (0.25, -0.23, 0.94) - Axis 3: (0.95, -0.14, -0.28) + Axis 1: (0.75, -0.31, 0.58) + Axis 2: (-0.29, 0.63, 0.72) + Axis 3: (-0.59, -0.71, 0.39) Rotation applied: x=-101.4°, y=-9.2°, z=-12.7°. diff --git a/100K/text/rot_28.txt b/100K/text/rot_28.txt index 5b0a0f42b173b56333a4a3c3b32c3dccc9a0b960..7d763b675a517174f032e632ae47f48fdbbb97c5 100644 --- a/100K/text/rot_28.txt +++ b/100K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (22.09, -5.40, -87.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (9.20, -8.10, -46.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.96, 0.28) - Axis 2: (0.96, 0.03, -0.26) - Axis 3: (-0.26, 0.28, -0.92) + Axis 1: (-0.93, 0.18, -0.32) + Axis 2: (0.32, 0.83, -0.45) + Axis 3: (0.19, -0.52, -0.83) Rotation applied: x=-135.2°, y=45.7°, z=160.8°. diff --git a/100K/text/rot_280.txt b/100K/text/rot_280.txt index 7293e9f5ef78028bdf0646b07a236222c7cda3b6..ab0c32d899ac1392c2412fdcdd7174c8b22cf343 100644 --- a/100K/text/rot_280.txt +++ b/100K/text/rot_280.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (78.36, 45.05, 7.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (41.45, 24.42, -1.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.01, 0.89) - Axis 2: (0.79, -0.47, 0.39) - Axis 3: (-0.41, -0.88, -0.22) + Axis 1: (-0.41, 0.90, -0.15) + Axis 2: (-0.29, -0.28, -0.92) + Axis 3: (0.86, 0.34, -0.38) Rotation applied: x=131.3°, y=-0.9°, z=88.6°. diff --git a/100K/text/rot_281.txt b/100K/text/rot_281.txt index 5b557ac9279306a089cf49b67b393791b0b09891..bf9f441e6a7e9c66d0a9779c693d99ac750b452a 100644 --- a/100K/text/rot_281.txt +++ b/100K/text/rot_281.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (11.35, 59.68, 67.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (7.53, 27.13, 39.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, -0.50, 0.87) - Axis 2: (0.78, -0.54, -0.31) - Axis 3: (0.62, 0.68, 0.39) + Axis 1: (-1.00, 0.01, 0.05) + Axis 2: (0.00, -0.97, 0.23) + Axis 3: (0.06, 0.23, 0.97) Rotation applied: x=5.3°, y=-12.8°, z=22.1°. diff --git a/100K/text/rot_282.txt b/100K/text/rot_282.txt index 947207df2ef62ca8615fede7e9e7b28dab351879..8eec029d3dfc62a861fdbaef1ce3519facf56e95 100644 --- a/100K/text/rot_282.txt +++ b/100K/text/rot_282.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-8.18, -7.21, 90.05) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-2.59, -9.33, 47.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.97, 0.24) - Axis 2: (0.90, -0.14, -0.42) - Axis 3: (0.44, 0.19, 0.88) + Axis 1: (-0.98, -0.04, -0.17) + Axis 2: (-0.13, 0.84, 0.53) + Axis 3: (0.12, 0.54, -0.83) Rotation applied: x=50.9°, y=-37.0°, z=7.6°. diff --git a/100K/text/rot_283.txt b/100K/text/rot_283.txt index cf972b5ab65ea72b3992141f6a44ea4553e0d460..99abc5fd59f68096418f80a247438e6ff811e9bc 100644 --- a/100K/text/rot_283.txt +++ b/100K/text/rot_283.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-38.66, -82.00, 2.94) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-24.96, -41.14, -1.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.10, -0.18) - Axis 2: (0.21, 0.41, -0.89) - Axis 3: (0.02, 0.91, 0.42) + Axis 1: (-0.20, 0.21, 0.96) + Axis 2: (-0.57, 0.77, -0.29) + Axis 3: (0.80, 0.60, 0.03) Rotation applied: x=83.8°, y=50.5°, z=-83.9°. diff --git a/100K/text/rot_284.txt b/100K/text/rot_284.txt index 3f96ec20a22fc54aa41d693d410b3b788da3f0dd..d09959ec4fdca9d6da3c054dd01f8da4ea384fd4 100644 --- a/100K/text/rot_284.txt +++ b/100K/text/rot_284.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-65.98, -5.73, 61.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-38.68, -1.65, 28.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.48, -0.35) - Axis 2: (0.02, 0.61, 0.79) - Axis 3: (0.59, 0.63, -0.50) + Axis 1: (-0.33, -0.89, -0.32) + Axis 2: (0.23, -0.41, 0.89) + Axis 3: (0.92, -0.22, -0.34) Rotation applied: x=88.5°, y=-5.7°, z=-123.3°. diff --git a/100K/text/rot_285.txt b/100K/text/rot_285.txt index 729f83d1da288694ec6cdcabc503d9e0fd7e9e97..be0e06a50de528b7cadc1b6aafe6fe2e112fb83b 100644 --- a/100K/text/rot_285.txt +++ b/100K/text/rot_285.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-0.63, -75.26, 50.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.82, -38.19, 28.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.18, -0.31) - Axis 2: (0.03, 0.89, 0.45) - Axis 3: (0.36, 0.41, -0.84) + Axis 1: (0.23, -0.48, -0.85) + Axis 2: (0.85, 0.52, -0.06) + Axis 3: (0.46, -0.71, 0.53) Rotation applied: x=-29.2°, y=-72.5°, z=176.3°. diff --git a/100K/text/rot_286.txt b/100K/text/rot_286.txt index 80534611a5242699bc33ec2aafb0382ad0b74b7e..d747de81f6f03f39ad76a0ef9d20399b24c2739e 100644 --- a/100K/text/rot_286.txt +++ b/100K/text/rot_286.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-54.02, -70.36, 18.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-30.49, -36.97, 4.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.04, -0.69) - Axis 2: (-0.69, 0.10, 0.71) - Axis 3: (-0.04, -0.99, 0.10) + Axis 1: (-0.57, 0.67, 0.48) + Axis 2: (-0.16, 0.49, -0.86) + Axis 3: (0.81, 0.56, 0.17) Rotation applied: x=113.3°, y=13.2°, z=-74.0°. diff --git a/100K/text/rot_287.txt b/100K/text/rot_287.txt index 84d23616cabedf1b924ccc2492159c380e74d568..181f1c7bd93dd1ed797e95514f3494ce5f6dda17 100644 --- a/100K/text/rot_287.txt +++ b/100K/text/rot_287.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (12.12, -75.30, -49.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.65, -42.00, -23.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, -0.74, 0.42) - Axis 2: (-0.84, 0.53, -0.12) - Axis 3: (0.13, 0.41, 0.90) + Axis 1: (-0.73, 0.21, -0.65) + Axis 2: (0.67, 0.03, -0.74) + Axis 3: (0.14, 0.98, 0.16) Rotation applied: x=-56.3°, y=59.1°, z=-163.7°. diff --git a/100K/text/rot_288.txt b/100K/text/rot_288.txt index c6f5cc202e79cf60044375f6a29d1524fa9dbffd..7ff3aa852ebd87320a90e96af7c1edcadca34644 100644 --- a/100K/text/rot_288.txt +++ b/100K/text/rot_288.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-28.96, -77.39, -37.42) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-9.86, -41.92, -21.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.31, 0.66) - Axis 2: (0.69, -0.04, 0.73) - Axis 3: (-0.25, -0.95, 0.19) + Axis 1: (-0.37, 0.58, -0.72) + Axis 2: (0.92, 0.31, -0.23) + Axis 3: (-0.09, 0.75, 0.65) Rotation applied: x=-161.5°, y=-28.8°, z=-84.5°. diff --git a/100K/text/rot_289.txt b/100K/text/rot_289.txt index 0f95ee3d6a6baeaa36ead6a72ced27dce410736e..7c9d37aa9a063e4b131e2051e5223b0d78b0289d 100644 --- a/100K/text/rot_289.txt +++ b/100K/text/rot_289.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-22.63, -76.59, 43.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-12.75, -42.97, 17.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.59, -0.64) - Axis 2: (-0.79, -0.00, 0.61) - Axis 3: (0.36, -0.81, 0.47) + Axis 1: (0.87, -0.45, -0.18) + Axis 2: (0.18, -0.05, 0.98) + Axis 3: (-0.45, -0.89, 0.03) Rotation applied: x=108.4°, y=-8.5°, z=-47.5°. diff --git a/100K/text/rot_29.txt b/100K/text/rot_29.txt index 03e204eff6435db5705b4130cd048525cd3f9997..f3632bc8ab73e1b71d4bebbf3724ac2e6a64f61a 100644 --- a/100K/text/rot_29.txt +++ b/100K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (29.83, 24.45, 82.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (19.13, 8.19, 43.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, -0.80, 0.44) - Axis 2: (-0.65, 0.07, 0.75) - Axis 3: (0.63, 0.60, 0.49) + Axis 1: (-0.88, -0.33, 0.33) + Axis 2: (-0.23, 0.92, 0.32) + Axis 3: (-0.42, 0.21, -0.89) Rotation applied: x=41.9°, y=-6.4°, z=30.3°. diff --git a/100K/text/rot_290.txt b/100K/text/rot_290.txt index 4e37609b63043bc3d03a09d8c4a550f22b687295..4e35778134fcbedd1f11097c9bda37f3d83793dc 100644 --- a/100K/text/rot_290.txt +++ b/100K/text/rot_290.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (2.82, -6.69, -90.42) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-2.91, 0.23, -48.05) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.34, -0.37) - Axis 2: (0.16, 0.89, 0.43) - Axis 3: (0.47, 0.31, -0.82) + Axis 1: (0.45, 0.88, -0.13) + Axis 2: (0.79, -0.46, -0.41) + Axis 3: (-0.42, 0.08, -0.90) Rotation applied: x=-138.2°, y=33.7°, z=54.0°. diff --git a/100K/text/rot_291.txt b/100K/text/rot_291.txt index 34ad7633cc903ed1e613b88f729fec44657c0bfa..8dc0179032bf0a1a1684166ef102726e055cb4cd 100644 --- a/100K/text/rot_291.txt +++ b/100K/text/rot_291.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-32.48, -84.56, 4.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-12.15, -46.32, 4.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.63, -0.12) - Axis 2: (0.25, 0.47, 0.84) - Axis 3: (0.59, 0.62, -0.52) + Axis 1: (-0.18, 0.04, 0.98) + Axis 2: (-0.98, -0.14, -0.17) + Axis 3: (-0.13, 0.99, -0.07) Rotation applied: x=-99.6°, y=-57.2°, z=-139.6°. diff --git a/100K/text/rot_292.txt b/100K/text/rot_292.txt index b1fb39d4cb81cbd7b3131b1b7affc81aded299c8..f25c789a1a30d9dcebe2c6d2b16deca43dceb0a2 100644 --- a/100K/text/rot_292.txt +++ b/100K/text/rot_292.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-52.77, 73.78, 0.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-24.63, 41.09, 4.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.47, 0.87) - Axis 2: (0.97, 0.10, -0.20) - Axis 3: (-0.18, 0.87, -0.45) + Axis 1: (-0.67, -0.58, 0.47) + Axis 2: (0.64, -0.12, 0.76) + Axis 3: (-0.38, 0.81, 0.45) Rotation applied: x=-23.3°, y=29.1°, z=72.2°. diff --git a/100K/text/rot_293.txt b/100K/text/rot_293.txt index 59a62c617857633ed71ce554a5d1bdb8bc838420..dc2bcddbded3f01129586f4b18af4815b4ca61e6 100644 --- a/100K/text/rot_293.txt +++ b/100K/text/rot_293.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-18.56, -40.93, 78.79) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-15.15, -22.72, 39.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.07, 0.10) - Axis 2: (0.05, 0.53, 0.85) - Axis 3: (-0.11, 0.85, -0.52) + Axis 1: (-0.07, 0.92, 0.37) + Axis 2: (0.76, -0.19, 0.62) + Axis 3: (0.64, 0.33, -0.69) Rotation applied: x=62.4°, y=-5.6°, z=-86.1°. diff --git a/100K/text/rot_294.txt b/100K/text/rot_294.txt index 89cd1f7e774d2442ff1b4b364636562daaf05549..33751ec106f4a3ab30cead9744ca6da7a771f6d6 100644 --- a/100K/text/rot_294.txt +++ b/100K/text/rot_294.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-60.03, 23.64, 63.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-28.10, 10.35, 37.69) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.51, 0.84) - Axis 2: (0.91, 0.40, 0.02) - Axis 3: (-0.35, 0.76, 0.55) + Axis 1: (-0.52, -0.80, -0.30) + Axis 2: (-0.76, 0.60, -0.27) + Axis 3: (-0.40, -0.09, 0.91) Rotation applied: x=-6.9°, y=-30.5°, z=83.8°. diff --git a/100K/text/rot_295.txt b/100K/text/rot_295.txt index 549c1d533c7bf292b667be8c4d503d318e755fea..9f6e6326ff4f82ed88c2ded56ebb51af47b1402f 100644 --- a/100K/text/rot_295.txt +++ b/100K/text/rot_295.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-54.14, -15.06, 71.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-31.40, -11.95, 34.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.47, -0.32) - Axis 2: (-0.56, 0.75, 0.35) - Axis 3: (-0.08, -0.47, 0.88) + Axis 1: (-0.44, 0.86, -0.26) + Axis 2: (-0.26, -0.40, -0.88) + Axis 3: (0.86, 0.32, -0.40) Rotation applied: x=92.8°, y=-39.3°, z=-77.0°. diff --git a/100K/text/rot_296.txt b/100K/text/rot_296.txt index 251ac75451c067c94a04c065970f1c1bdabdd6e5..60f52b800a569ea8038f2896e44d5f9edd73c7d5 100644 --- a/100K/text/rot_296.txt +++ b/100K/text/rot_296.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (24.02, -4.65, -87.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (12.82, -8.24, -45.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.90, 0.17) - Axis 2: (0.85, 0.43, -0.29) - Axis 3: (0.34, -0.03, 0.94) + Axis 1: (-0.91, -0.29, -0.31) + Axis 2: (0.07, -0.83, 0.55) + Axis 3: (-0.42, 0.47, 0.77) Rotation applied: x=-126.0°, y=45.7°, z=-166.2°. diff --git a/100K/text/rot_297.txt b/100K/text/rot_297.txt index aebac459dc5eb941e475b0ef18d8ea68488a6547..43c3880f1b34f0e50e73b72523491ef6640ffd7d 100644 --- a/100K/text/rot_297.txt +++ b/100K/text/rot_297.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (32.63, 1.50, 84.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (17.57, 6.57, 44.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.88, -0.15) - Axis 2: (-0.86, 0.47, -0.20) - Axis 3: (-0.25, -0.04, 0.97) + Axis 1: (0.86, -0.32, -0.41) + Axis 2: (-0.06, -0.84, 0.54) + Axis 3: (-0.51, -0.44, -0.74) Rotation applied: x=54.4°, y=-51.5°, z=163.3°. diff --git a/100K/text/rot_298.txt b/100K/text/rot_298.txt index 0ea5d1e9352754a3cd6701ec045f97917d7af6f4..1ffd7cb8555fced462e4fedb5e05035581b63e16 100644 --- a/100K/text/rot_298.txt +++ b/100K/text/rot_298.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-65.31, 21.17, -59.28) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-37.68, 13.20, -26.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.12, 0.50) - Axis 2: (-0.42, -0.73, -0.54) - Axis 3: (-0.30, 0.67, -0.68) + Axis 1: (0.20, 0.98, 0.01) + Axis 2: (0.22, -0.04, -0.97) + Axis 3: (0.95, -0.20, 0.23) Rotation applied: x=-79.2°, y=21.4°, z=95.4°. diff --git a/100K/text/rot_299.txt b/100K/text/rot_299.txt index 7ef3758919bf27f6035e8dca85a396b6ab9cd279..54d3ce8268bdbc7becb27c040dbfec43d3b611f2 100644 --- a/100K/text/rot_299.txt +++ b/100K/text/rot_299.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (43.14, -74.12, -29.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (27.49, -35.89, -16.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.29, 0.53) - Axis 2: (0.36, 0.49, 0.80) - Axis 3: (-0.49, 0.83, -0.28) + Axis 1: (0.54, -0.11, 0.83) + Axis 2: (0.43, 0.89, -0.16) + Axis 3: (0.72, -0.45, -0.53) Rotation applied: x=-154.2°, y=-37.1°, z=-41.2°. diff --git a/100K/text/rot_3.txt b/100K/text/rot_3.txt index 2166d4d24d98de984bf4abcad6ecfd4e8b38dc84..c392f13888cde88eb6ef0cf3eefbd30a447c682a 100644 --- a/100K/text/rot_3.txt +++ b/100K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-53.50, 10.18, 72.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-23.56, 4.97, 41.68) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.32, -0.81) - Axis 2: (-0.72, -0.67, 0.17) - Axis 3: (0.49, -0.67, -0.56) + Axis 1: (-0.26, -0.95, -0.16) + Axis 2: (-0.95, 0.29, -0.15) + Axis 3: (-0.19, -0.11, 0.98) Rotation applied: x=4.6°, y=-25.8°, z=97.6°. diff --git a/100K/text/rot_30.txt b/100K/text/rot_30.txt index 4740bca2d0f0d28589e67cf431501ce85c3521b6..f44fec58dc7cbfe415545ffddf891f5d5d7287f2 100644 --- a/100K/text/rot_30.txt +++ b/100K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-43.40, -9.70, -79.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.96, -4.63, -38.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.25, 0.19) - Axis 2: (-0.12, 0.84, 0.52) - Axis 3: (-0.29, 0.47, -0.83) + Axis 1: (0.23, -0.97, 0.08) + Axis 2: (-0.54, -0.06, 0.84) + Axis 3: (0.81, 0.24, 0.54) Rotation applied: x=-99.1°, y=31.0°, z=112.0°. diff --git a/100K/text/rot_300.txt b/100K/text/rot_300.txt index 3d1476967d5aea85e7909cedf3af6f7165569a65..f8d5cba2b66911f75edaffa6a141c29c15ba84b6 100644 --- a/100K/text/rot_300.txt +++ b/100K/text/rot_300.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (34.49, 75.68, 36.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (22.16, 36.72, 21.87) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.25, -0.79) - Axis 2: (-0.58, 0.57, 0.59) - Axis 3: (0.60, 0.79, -0.17) + Axis 1: (-0.79, -0.02, 0.61) + Axis 2: (0.31, -0.88, 0.37) + Axis 3: (0.53, 0.48, 0.70) Rotation applied: x=7.7°, y=23.9°, z=29.8°. diff --git a/100K/text/rot_301.txt b/100K/text/rot_301.txt index cae69c334c159433dcfd43b41575bddfbe98e51e..1821d92d99b5efa08b3124b647ff530340146ef4 100644 --- a/100K/text/rot_301.txt +++ b/100K/text/rot_301.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-87.15, 19.36, 16.07) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.29, 8.41, 3.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, -0.06, 0.88) - Axis 2: (-0.26, 0.94, 0.21) - Axis 3: (0.84, 0.33, -0.43) + Axis 1: (0.27, 0.95, -0.13) + Axis 2: (0.27, -0.20, -0.94) + Axis 3: (0.93, -0.22, 0.31) Rotation applied: x=134.6°, y=-16.9°, z=-132.2°. diff --git a/100K/text/rot_302.txt b/100K/text/rot_302.txt index 899e0ad684e7def5671a26985f460a1644e19dfc..36bde1aa724b3c9b11ec7a276467f26ffb42b839 100644 --- a/100K/text/rot_302.txt +++ b/100K/text/rot_302.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (32.13, 34.57, 77.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (21.81, 19.75, 38.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.10, 0.08) - Axis 2: (-0.13, 0.60, -0.79) - Axis 3: (-0.03, 0.79, 0.61) + Axis 1: (0.16, -0.95, 0.27) + Axis 2: (-0.64, 0.11, 0.76) + Axis 3: (0.75, 0.29, 0.59) Rotation applied: x=72.9°, y=-11.6°, z=94.2°. diff --git a/100K/text/rot_303.txt b/100K/text/rot_303.txt index 84ecf9404142acf19b0139242d7e4446a05986db..a6a242ac58945f4066bdcb97a78ffeb7a88c0423 100644 --- a/100K/text/rot_303.txt +++ b/100K/text/rot_303.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (29.72, -85.30, -8.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (11.27, -46.11, -7.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.56, -0.36) - Axis 2: (0.05, -0.58, 0.81) - Axis 3: (-0.67, 0.59, 0.46) + Axis 1: (-0.39, -0.14, 0.91) + Axis 2: (0.91, -0.21, 0.36) + Axis 3: (-0.14, -0.97, -0.21) Rotation applied: x=101.7°, y=50.6°, z=-25.9°. diff --git a/100K/text/rot_304.txt b/100K/text/rot_304.txt index 427426c275d7d68bb9eac8f45f25804876559a37..09fbfaa2491d72494ed9464af22f8ca4bce944d2 100644 --- a/100K/text/rot_304.txt +++ b/100K/text/rot_304.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (30.86, -72.81, 44.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (11.81, -37.99, 27.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.02, 0.91) - Axis 2: (-0.91, -0.04, -0.42) - Axis 3: (-0.04, 1.00, 0.00) + Axis 1: (-0.68, -0.62, -0.38) + Axis 2: (-0.73, 0.54, 0.43) + Axis 3: (0.06, -0.57, 0.82) Rotation applied: x=0.6°, y=10.6°, z=-111.8°. diff --git a/100K/text/rot_305.txt b/100K/text/rot_305.txt index cc266183daaf75c84a3f23b0d3b0100d357f9881..a03e027164d1669ae8c27590307afc6b8c0ab34d 100644 --- a/100K/text/rot_305.txt +++ b/100K/text/rot_305.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (89.03, -16.35, 5.86) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (45.80, -14.19, 4.23) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.86, -0.49) - Axis 2: (-0.54, -0.48, -0.70) - Axis 3: (0.83, -0.17, -0.53) + Axis 1: (-0.06, 0.44, 0.89) + Axis 2: (0.63, 0.71, -0.32) + Axis 3: (0.78, -0.54, 0.32) Rotation applied: x=16.4°, y=50.9°, z=-35.8°. diff --git a/100K/text/rot_306.txt b/100K/text/rot_306.txt index f2ef8c1f2f6b8f985b92aa4b94889160294bc17d..dc7280f3066b4de751e0ec6fd8e7cbb5dbfd346d 100644 --- a/100K/text/rot_306.txt +++ b/100K/text/rot_306.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (84.24, -33.62, 0.92) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.51, -17.23, 6.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, 0.23, 0.88) - Axis 2: (-0.73, -0.49, 0.48) - Axis 3: (-0.54, 0.84, 0.04) + Axis 1: (0.28, 0.90, -0.32) + Axis 2: (0.35, -0.41, -0.84) + Axis 3: (0.89, -0.12, 0.43) Rotation applied: x=-49.3°, y=-10.4°, z=-80.1°. diff --git a/100K/text/rot_307.txt b/100K/text/rot_307.txt index 84cea5be91a7f5ad15e30076f6b004fe5a45ff58..e9fbae3a24997963512a477fd845e3d174dd24de 100644 --- a/100K/text/rot_307.txt +++ b/100K/text/rot_307.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-66.04, -37.53, 49.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-31.91, -24.80, 26.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, 0.99, 0.07) - Axis 2: (0.93, 0.05, 0.38) - Axis 3: (0.37, 0.09, -0.92) + Axis 1: (-0.52, -0.03, -0.85) + Axis 2: (-0.69, 0.61, 0.40) + Axis 3: (-0.51, -0.79, 0.33) Rotation applied: x=115.8°, y=-84.1°, z=-43.2°. diff --git a/100K/text/rot_308.txt b/100K/text/rot_308.txt index c8c3fe3187c3b1561a0dd5391350adaa02bae284..7d8d001698c3da81c98431463b2550a4df62c5ad 100644 --- a/100K/text/rot_308.txt +++ b/100K/text/rot_308.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-25.66, 33.48, 80.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-10.08, 13.82, 45.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.67, -0.71) - Axis 2: (0.96, 0.04, -0.26) - Axis 3: (0.14, 0.74, 0.66) + Axis 1: (-0.85, -0.50, -0.15) + Axis 2: (-0.51, 0.86, 0.00) + Axis 3: (-0.13, -0.08, 0.99) Rotation applied: x=14.5°, y=-28.7°, z=50.7°. diff --git a/100K/text/rot_309.txt b/100K/text/rot_309.txt index 2e5d2e86a6fcce390a8742463772f5f821c53fc8..52bc2ff9026e310dc4630cf964cb3c5c7b758410 100644 --- a/100K/text/rot_309.txt +++ b/100K/text/rot_309.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (67.55, -32.35, -51.17) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (35.56, -12.15, -30.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.53, 0.85) - Axis 2: (0.15, 0.84, 0.53) - Axis 3: (0.99, -0.14, -0.05) + Axis 1: (-0.70, -0.56, -0.43) + Axis 2: (0.47, -0.83, 0.31) + Axis 3: (-0.54, 0.02, 0.84) Rotation applied: x=-171.9°, y=-10.6°, z=14.4°. diff --git a/100K/text/rot_31.txt b/100K/text/rot_31.txt index 02dd105cb493e4f35c4d27e8479d0838d5aee75b..006256b682e9ccd0270a93ad9afc0133d4fe4b17 100644 --- a/100K/text/rot_31.txt +++ b/100K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-51.46, 48.45, 56.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-31.68, 24.76, 26.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.30, -0.49) - Axis 2: (0.24, 0.95, 0.18) - Axis 3: (0.52, 0.03, -0.85) + Axis 1: (-0.46, -0.80, 0.38) + Axis 2: (0.38, 0.22, 0.90) + Axis 3: (0.80, -0.56, -0.20) Rotation applied: x=110.5°, y=-43.1°, z=-142.4°. diff --git a/100K/text/rot_310.txt b/100K/text/rot_310.txt index e6024280aae0cc8c657f94a72a8c2c45debc8659..764e064233ac54d094cca0f794adf98516cd11e0 100644 --- a/100K/text/rot_310.txt +++ b/100K/text/rot_310.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-89.24, -13.31, 9.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-46.35, -12.55, 3.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.83, -0.50) - Axis 2: (0.63, -0.53, 0.56) - Axis 3: (0.73, 0.18, -0.66) + Axis 1: (0.09, -0.49, 0.87) + Axis 2: (-0.53, 0.71, 0.46) + Axis 3: (0.84, 0.50, 0.20) Rotation applied: x=-179.1°, y=-56.6°, z=-133.7°. diff --git a/100K/text/rot_311.txt b/100K/text/rot_311.txt index 1ba49d3c658aa25777f59f481b7ddb9398538ef2..7ee2101d0193a6eeeb54f84af3339bb0ddfa958a 100644 --- a/100K/text/rot_311.txt +++ b/100K/text/rot_311.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (20.13, 44.94, -76.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (13.89, 19.23, -41.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.41, 0.41) - Axis 2: (0.48, 0.88, 0.06) - Axis 3: (0.33, -0.24, 0.91) + Axis 1: (0.61, 0.54, 0.57) + Axis 2: (-0.53, 0.82, -0.21) + Axis 3: (0.59, 0.17, -0.79) Rotation applied: x=-161.3°, y=58.2°, z=-161.2°. diff --git a/100K/text/rot_312.txt b/100K/text/rot_312.txt index c1147ad5e9e979bcfb339460173b891fbe1b891d..a56f19f8e45ab1177ee751c81c52c939677c9ffa 100644 --- a/100K/text/rot_312.txt +++ b/100K/text/rot_312.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (73.02, -47.71, 24.92) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (36.52, -29.68, 10.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.97, -0.14) - Axis 2: (0.16, -0.18, 0.97) - Axis 3: (0.97, -0.16, -0.19) + Axis 1: (-0.46, -0.09, 0.89) + Axis 2: (0.75, 0.49, 0.44) + Axis 3: (0.48, -0.87, 0.16) Rotation applied: x=77.9°, y=36.7°, z=-5.5°. diff --git a/100K/text/rot_313.txt b/100K/text/rot_313.txt index d440bc96ac3b932ab30e66c222c88d298642132e..326d60174ca3afe600c14904ccc96be661f4e616 100644 --- a/100K/text/rot_313.txt +++ b/100K/text/rot_313.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-67.15, 29.59, -53.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-39.06, 15.30, -23.62) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.22, 0.44) - Axis 2: (0.26, 0.54, 0.80) - Axis 3: (-0.41, 0.81, -0.41) + Axis 1: (0.01, 0.93, 0.38) + Axis 2: (0.24, 0.36, -0.90) + Axis 3: (0.97, -0.10, 0.22) Rotation applied: x=-86.2°, y=1.0°, z=105.1°. diff --git a/100K/text/rot_314.txt b/100K/text/rot_314.txt index 7f9632a379be59efe2b39487616a93455200a0da..5ec0ee553bebad426b58fcdba94bce0b10b300af 100644 --- a/100K/text/rot_314.txt +++ b/100K/text/rot_314.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-16.96, 64.07, -61.93) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-5.71, 30.88, -36.49) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.07, 0.73) - Axis 2: (0.29, 0.94, 0.18) - Axis 3: (-0.67, 0.33, -0.66) + Axis 1: (-0.66, -0.55, -0.50) + Axis 2: (-0.71, 0.67, 0.21) + Axis 3: (-0.22, -0.50, 0.84) Rotation applied: x=168.2°, y=42.7°, z=-171.1°. diff --git a/100K/text/rot_315.txt b/100K/text/rot_315.txt index 95c96af5a573b579da3aa25746f31b6b23b4068b..665ce66629cd454ac41cb56bc244a078c0466a50 100644 --- a/100K/text/rot_315.txt +++ b/100K/text/rot_315.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (18.49, -44.98, -76.57) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.25, -23.03, -42.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.31, -0.40) - Axis 2: (0.31, -0.95, 0.06) - Axis 3: (-0.40, -0.08, 0.91) + Axis 1: (-0.02, -0.82, 0.57) + Axis 2: (0.96, -0.18, -0.22) + Axis 3: (0.28, 0.54, 0.79) Rotation applied: x=-160.5°, y=57.9°, z=66.2°. diff --git a/100K/text/rot_316.txt b/100K/text/rot_316.txt index 424dafe8e8240f1aee4cd333fa66f72296fe226a..0599e45758af38f6a5862af11ed5bcc22f3d8cb4 100644 --- a/100K/text/rot_316.txt +++ b/100K/text/rot_316.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-39.73, 18.98, -79.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-19.29, 4.83, -43.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, -0.62, -0.69) - Axis 2: (-0.32, -0.79, 0.53) - Axis 3: (0.87, -0.03, 0.49) + Axis 1: (-0.79, -0.59, 0.17) + Axis 2: (-0.60, 0.80, -0.04) + Axis 3: (0.11, 0.13, 0.99) Rotation applied: x=-157.2°, y=12.1°, z=-160.5°. diff --git a/100K/text/rot_317.txt b/100K/text/rot_317.txt index f81ba8a25aa5bdc70a176e971bc28055814c54b8..767eb6fe9bbe1d3e69aeb3b81a4853703beb6caa 100644 --- a/100K/text/rot_317.txt +++ b/100K/text/rot_317.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (22.77, -44.15, 75.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (16.41, -25.77, 37.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.77, 0.25) - Axis 2: (0.66, 0.63, -0.41) - Axis 3: (0.47, 0.08, 0.88) + Axis 1: (0.78, 0.59, 0.20) + Axis 2: (-0.44, 0.28, 0.85) + Axis 3: (0.45, -0.75, 0.48) Rotation applied: x=86.2°, y=-37.3°, z=25.8°. diff --git a/100K/text/rot_318.txt b/100K/text/rot_318.txt index 813da93342fb2675914970c8879f90e3dbd4cee9..3aaa286e193d553276345d32ec7808684bcd3d2d 100644 --- a/100K/text/rot_318.txt +++ b/100K/text/rot_318.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-47.99, -8.65, 76.49) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-23.85, -10.17, 40.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.97, 0.15) - Axis 2: (-0.98, 0.18, -0.02) - Axis 3: (0.01, 0.15, 0.99) + Axis 1: (-0.80, 0.02, -0.59) + Axis 2: (-0.32, 0.84, 0.45) + Axis 3: (0.50, 0.55, -0.67) Rotation applied: x=49.1°, y=-63.7°, z=6.0°. diff --git a/100K/text/rot_319.txt b/100K/text/rot_319.txt index fb9b0abda338fe72e85da5a299001f75b3acd8fc..21ec864e9c0a851e6b21af888d67d6f8dfa21858 100644 --- a/100K/text/rot_319.txt +++ b/100K/text/rot_319.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (79.67, 23.82, 36.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.27, 12.92, 13.79) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.14, 0.68) - Axis 2: (0.46, -0.64, 0.62) - Axis 3: (0.52, 0.76, 0.39) + Axis 1: (-0.09, 0.97, -0.24) + Axis 2: (-0.02, -0.24, -0.97) + Axis 3: (1.00, 0.09, -0.04) Rotation applied: x=111.2°, y=-4.0°, z=74.2°. diff --git a/100K/text/rot_32.txt b/100K/text/rot_32.txt index 2f36bcb500f8e38ec2c2dafb2b8cdd438664d21e..35978167992da319e4ac9e5cb53bfe43149b5b15 100644 --- a/100K/text/rot_32.txt +++ b/100K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-48.73, 63.60, -42.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-28.22, 34.90, -17.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.24, 0.58) - Axis 2: (0.63, 0.27, 0.73) - Axis 3: (-0.02, -0.93, 0.36) + Axis 1: (0.55, 0.76, 0.34) + Axis 2: (0.26, 0.24, -0.94) + Axis 3: (0.79, -0.60, 0.07) Rotation applied: x=-76.8°, y=0.1°, z=73.4°. diff --git a/100K/text/rot_320.txt b/100K/text/rot_320.txt index d594e0614e6c43336892735862d7f74e1b2b19e7..7bc0fb30277fabfea707be4c954d5d9d6c645e4c 100644 --- a/100K/text/rot_320.txt +++ b/100K/text/rot_320.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-56.04, 44.74, 55.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-31.84, 18.54, 30.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.61, 0.24) - Axis 2: (-0.65, 0.65, -0.39) - Axis 3: (-0.08, 0.45, 0.89) + Axis 1: (-0.51, 0.23, -0.83) + Axis 2: (-0.18, -0.97, -0.16) + Axis 3: (0.84, -0.07, -0.54) Rotation applied: x=-11.5°, y=-76.1°, z=27.8°. diff --git a/100K/text/rot_321.txt b/100K/text/rot_321.txt index 7dc69ab8c0d2d23855ca5eb9fef5480006ff1e9b..95a0c842ac693b5ff7b17bbaa225d15c0f7f0596 100644 --- a/100K/text/rot_321.txt +++ b/100K/text/rot_321.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-72.48, 51.06, 19.15) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-34.70, 31.25, 11.69) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, 0.75, 0.59) - Axis 2: (0.64, 0.31, -0.70) - Axis 3: (0.71, -0.58, 0.39) + Axis 1: (-0.08, -0.56, 0.82) + Axis 2: (0.89, 0.33, 0.31) + Axis 3: (-0.44, 0.76, 0.47) Rotation applied: x=15.4°, y=41.1°, z=118.0°. diff --git a/100K/text/rot_322.txt b/100K/text/rot_322.txt index 030d460dd3acf0c1e92ca48d3fe2e80575b279ed..d877b8b8a0c0dcb2cfc9622ad3073ff731b22772 100644 --- a/100K/text/rot_322.txt +++ b/100K/text/rot_322.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (4.77, -49.83, 75.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.71, -30.67, 36.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, -0.96, -0.26) - Axis 2: (0.84, 0.21, -0.50) - Axis 3: (0.53, -0.18, 0.83) + Axis 1: (-0.99, -0.11, -0.10) + Axis 2: (-0.14, 0.47, 0.87) + Axis 3: (0.05, -0.88, 0.47) Rotation applied: x=85.8°, y=-31.4°, z=-4.8°. diff --git a/100K/text/rot_323.txt b/100K/text/rot_323.txt index 752d40d7fb20955a692fca4ef719ec936d1405df..04218e5e4a0eb5a76ff5880ee8bf778c706ed321 100644 --- a/100K/text/rot_323.txt +++ b/100K/text/rot_323.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-44.06, -35.85, 70.72) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-18.22, -19.21, 40.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.45, -0.60) - Axis 2: (0.48, 0.87, 0.11) - Axis 3: (0.57, -0.21, -0.79) + Axis 1: (-0.02, -0.84, -0.54) + Axis 2: (1.00, -0.03, 0.01) + Axis 3: (-0.02, -0.54, 0.84) Rotation applied: x=0.6°, y=-50.2°, z=117.5°. diff --git a/100K/text/rot_324.txt b/100K/text/rot_324.txt index aa54098c5f191aeaaadc3f8e77c1c0da43ee5e82..3a21cb73fe17da64a39570618029fdd4b672fc0c 100644 --- a/100K/text/rot_324.txt +++ b/100K/text/rot_324.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (17.08, -23.00, 86.07) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (8.18, -17.70, 44.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.92, -0.16) - Axis 2: (0.59, -0.35, -0.72) - Axis 3: (0.72, -0.16, 0.67) + Axis 1: (-0.92, 0.34, 0.19) + Axis 2: (0.38, 0.70, 0.60) + Axis 3: (-0.07, -0.63, 0.77) Rotation applied: x=58.5°, y=-16.5°, z=-18.8°. diff --git a/100K/text/rot_325.txt b/100K/text/rot_325.txt index 2d07a97d40aa5c9244f37264eaf0ecd7bfc490af..4b0a2abef5a3d82b7b2dfd28473dc4537f5157d1 100644 --- a/100K/text/rot_325.txt +++ b/100K/text/rot_325.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-63.18, -27.09, 59.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-36.95, -15.29, 26.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.03, -0.45) - Axis 2: (-0.33, 0.65, 0.69) - Axis 3: (0.31, 0.76, -0.57) + Axis 1: (-0.12, 0.97, 0.20) + Axis 2: (-0.28, 0.16, -0.95) + Axis 3: (0.95, 0.17, -0.26) Rotation applied: x=95.6°, y=-11.7°, z=-98.2°. diff --git a/100K/text/rot_326.txt b/100K/text/rot_326.txt index 84d8b9e8e1a43684cf601fa832bae92d50e15776..ff99c2d40eb342aa545780a8fc5216d7913fa379 100644 --- a/100K/text/rot_326.txt +++ b/100K/text/rot_326.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (11.97, -21.17, 87.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.20, -8.73, 47.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.56, 0.55) - Axis 2: (0.78, 0.38, 0.49) - Axis 3: (-0.07, -0.73, 0.68) + Axis 1: (-0.64, -0.77, -0.02) + Axis 2: (-0.74, 0.63, -0.23) + Axis 3: (-0.19, 0.13, 0.97) Rotation applied: x=31.4°, y=-23.3°, z=-116.5°. diff --git a/100K/text/rot_327.txt b/100K/text/rot_327.txt index b7c755ea92d0ad06c3287db8129030445b633b94..4a981f331c7189f818109bc05a444a85301e8178 100644 --- a/100K/text/rot_327.txt +++ b/100K/text/rot_327.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (68.47, -58.06, -13.04) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (39.51, -26.18, -8.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.45, 0.57) - Axis 2: (0.10, 0.72, 0.69) - Axis 3: (-0.72, 0.53, -0.46) + Axis 1: (0.47, 0.25, 0.85) + Axis 2: (0.11, 0.94, -0.33) + Axis 3: (0.87, -0.25, -0.41) Rotation applied: x=-166.1°, y=-45.0°, z=-12.6°. diff --git a/100K/text/rot_328.txt b/100K/text/rot_328.txt index 5a8b7450562c979c6363bf024ba6c4f6297a8f2a..4827dd4ebb972e638f26acaabd0c65ad8619c6cd 100644 --- a/100K/text/rot_328.txt +++ b/100K/text/rot_328.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (6.07, -13.68, -89.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.48, -12.70, -46.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, 0.99, 0.17) - Axis 2: (0.89, 0.11, -0.45) - Axis 3: (-0.46, 0.13, -0.88) + Axis 1: (-0.99, 0.04, -0.15) + Axis 2: (-0.12, -0.80, 0.59) + Axis 3: (-0.10, 0.60, 0.80) Rotation applied: x=-123.8°, y=36.2°, z=175.5°. diff --git a/100K/text/rot_329.txt b/100K/text/rot_329.txt index 2aecc99c6cafdace963589bbd542f6667eb7be61..246c30a88d154340583e47d40a8708b00ce9c2cc 100644 --- a/100K/text/rot_329.txt +++ b/100K/text/rot_329.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-86.63, 26.74, 2.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.29, 8.95, -0.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.60, -0.59) - Axis 2: (0.28, -0.79, 0.54) - Axis 3: (0.79, -0.12, -0.60) + Axis 1: (0.22, 0.54, -0.81) + Axis 2: (0.21, -0.84, -0.50) + Axis 3: (0.95, 0.06, 0.30) Rotation applied: x=178.4°, y=-50.2°, z=-157.6°. diff --git a/100K/text/rot_33.txt b/100K/text/rot_33.txt index 1af9de4f08a517f3541d56796a384249197e960f..a13ce0f7ae614ef439e15ccb7ecba86ea1254c85 100644 --- a/100K/text/rot_33.txt +++ b/100K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-73.80, 12.57, -51.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-40.49, 1.13, -26.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.90, 0.27) - Axis 2: (0.11, 0.24, -0.96) - Axis 3: (0.93, -0.37, 0.01) + Axis 1: (-0.62, 0.07, 0.78) + Axis 2: (-0.23, 0.94, -0.26) + Axis 3: (0.75, 0.34, 0.57) Rotation applied: x=-129.3°, y=-24.3°, z=165.9°. diff --git a/100K/text/rot_330.txt b/100K/text/rot_330.txt index 933017a11499c1258e39962c53903891c794aa0f..c6c9a1ecd04f93f2f7870b2e87acdabeca128a3e 100644 --- a/100K/text/rot_330.txt +++ b/100K/text/rot_330.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (17.39, -82.62, -33.15) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (8.70, -45.76, -12.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, -0.59, 0.76) - Axis 2: (0.87, -0.17, -0.45) - Axis 3: (0.40, 0.79, 0.47) + Axis 1: (-0.95, -0.31, 0.05) + Axis 2: (0.02, 0.12, 0.99) + Axis 3: (-0.31, 0.94, -0.11) Rotation applied: x=-61.2°, y=12.6°, z=-139.2°. diff --git a/100K/text/rot_331.txt b/100K/text/rot_331.txt index d62894004e2afa839abb3f1e8a45fff9bbd2ae16..eb8862f8e0819dbf027978295ac78098ed11f73c 100644 --- a/100K/text/rot_331.txt +++ b/100K/text/rot_331.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-6.49, 79.41, -43.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-8.35, 42.97, -20.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.32, 0.07) - Axis 2: (0.07, -0.01, 1.00) - Axis 3: (0.32, 0.95, -0.02) + Axis 1: (-0.29, -0.54, -0.79) + Axis 2: (0.80, 0.32, -0.51) + Axis 3: (0.53, -0.78, 0.34) Rotation applied: x=-107.8°, y=-25.0°, z=69.6°. diff --git a/100K/text/rot_332.txt b/100K/text/rot_332.txt index b0d7547a914416873575a04eba3feff2c6282533..d859ab7cb8ba2559b81d12d8ed3ce8fbc9ab450d 100644 --- a/100K/text/rot_332.txt +++ b/100K/text/rot_332.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (24.09, -72.72, -48.57) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (12.21, -41.63, -20.86) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.72, -0.63) - Axis 2: (0.90, -0.02, -0.44) - Axis 3: (0.33, 0.69, 0.64) + Axis 1: (-0.93, -0.37, -0.06) + Axis 2: (-0.02, -0.09, 1.00) + Axis 3: (-0.37, 0.93, 0.08) Rotation applied: x=-69.0°, y=22.2°, z=-137.8°. diff --git a/100K/text/rot_333.txt b/100K/text/rot_333.txt index cd54c70a83213fc097cdb8bc141052d12bc9dcb9..ff448f62694afc00347d409fd5f00b92a96e5d0f 100644 --- a/100K/text/rot_333.txt +++ b/100K/text/rot_333.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-1.57, -52.96, -73.63) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-4.42, -31.56, -36.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.33, 0.90, -0.27) - Axis 2: (0.85, -0.41, -0.32) - Axis 3: (-0.40, -0.12, -0.91) + Axis 1: (-0.91, 0.30, -0.29) + Axis 2: (0.39, 0.37, -0.85) + Axis 3: (0.15, 0.88, 0.45) Rotation applied: x=-90.6°, y=42.1°, z=174.9°. diff --git a/100K/text/rot_334.txt b/100K/text/rot_334.txt index a79d401f8f6aad8b4c47158c3433d23f3d9ab4f1..2e3312929d26f73351feb10a1fbd77b604095587 100644 --- a/100K/text/rot_334.txt +++ b/100K/text/rot_334.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-16.77, -0.52, 89.14) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-7.74, 5.42, 47.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.83, -0.40) - Axis 2: (0.57, -0.56, 0.60) - Axis 3: (0.72, -0.01, -0.69) + Axis 1: (-0.90, 0.42, -0.09) + Axis 2: (0.42, 0.82, -0.39) + Axis 3: (0.09, 0.39, 0.92) Rotation applied: x=42.6°, y=-21.1°, z=163.6°. diff --git a/100K/text/rot_335.txt b/100K/text/rot_335.txt index 90a1f606771f6b0634f4b15a7f4128af00c1f2b6..7d1220da8cd3e1500fbf903c8319e692f253b960 100644 --- a/100K/text/rot_335.txt +++ b/100K/text/rot_335.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-53.45, 71.59, 15.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.76, 36.77, 13.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.07, 0.93) - Axis 2: (-0.93, 0.00, -0.36) - Axis 3: (-0.03, 1.00, 0.07) + Axis 1: (-0.75, -0.59, -0.29) + Axis 2: (0.19, -0.61, 0.76) + Axis 3: (-0.63, 0.52, 0.58) Rotation applied: x=-39.8°, y=-13.1°, z=66.7°. diff --git a/100K/text/rot_336.txt b/100K/text/rot_336.txt index 3ff6082014d705c8cc1a5c9faa13690e641b7387..b7d8b0321c3ab3141317e27e50142573b6426498 100644 --- a/100K/text/rot_336.txt +++ b/100K/text/rot_336.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-78.33, 5.84, -45.38) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-40.62, 8.83, -24.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, -0.95, -0.04) - Axis 2: (0.84, 0.30, -0.44) - Axis 3: (0.43, 0.11, 0.90) + Axis 1: (-0.44, -0.14, 0.89) + Axis 2: (0.41, 0.85, 0.33) + Axis 3: (0.80, -0.51, 0.31) Rotation applied: x=-17.4°, y=87.3°, z=113.3°. diff --git a/100K/text/rot_337.txt b/100K/text/rot_337.txt index 65f884e6b18b46feb690b18df1d5e1474f2abd83..e8d8f4467a49fef7e7acc058b2c6697b7f64a048 100644 --- a/100K/text/rot_337.txt +++ b/100K/text/rot_337.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-63.47, 62.61, 16.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-37.04, 28.83, 10.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.46, 0.07) - Axis 2: (0.35, -0.56, 0.76) - Axis 3: (-0.31, 0.69, 0.65) + Axis 1: (0.14, -0.01, 0.99) + Axis 2: (0.28, 0.96, -0.02) + Axis 3: (0.95, -0.28, -0.14) Rotation applied: x=-102.9°, y=-66.7°, z=109.0°. diff --git a/100K/text/rot_338.txt b/100K/text/rot_338.txt index 9eca675e21e9cb4d5110cde1930f0e3c594bfa43..4bed744850081294d869944de382452ba9dc479d 100644 --- a/100K/text/rot_338.txt +++ b/100K/text/rot_338.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (85.47, -18.82, -23.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (43.11, -13.92, -16.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.89, 0.45) - Axis 2: (-0.64, 0.34, -0.69) - Axis 3: (0.77, 0.30, -0.56) + Axis 1: (0.05, -0.49, 0.87) + Axis 2: (0.72, 0.63, 0.31) + Axis 3: (-0.69, 0.61, 0.38) Rotation applied: x=117.7°, y=54.5°, z=44.7°. diff --git a/100K/text/rot_339.txt b/100K/text/rot_339.txt index 64ebf2d59c451d83225e770a9a61bb3d12301ece..43afe38b948c4a93e5e8c5ae09895c74ce4d1408 100644 --- a/100K/text/rot_339.txt +++ b/100K/text/rot_339.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (9.32, 62.40, 65.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (9.02, 29.63, 36.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.42, -0.78) - Axis 2: (0.78, -0.22, -0.58) - Axis 3: (0.41, 0.88, 0.23) + Axis 1: (-0.85, -0.37, 0.37) + Axis 2: (-0.44, 0.89, -0.14) + Axis 3: (-0.27, -0.28, -0.92) Rotation applied: x=16.6°, y=2.5°, z=43.9°. diff --git a/100K/text/rot_34.txt b/100K/text/rot_34.txt index b4d0167565388f8d36ba8f00e0b2508ceeb9dcbc..aea261ae9aae4334372ab553976d733e88fe8a14 100644 --- a/100K/text/rot_34.txt +++ b/100K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (32.32, -15.32, -83.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (15.40, -13.63, -43.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.99, -0.12) - Axis 2: (0.97, 0.14, -0.18) - Axis 3: (0.19, -0.09, 0.98) + Axis 1: (0.90, 0.02, 0.43) + Axis 2: (-0.25, -0.79, 0.56) + Axis 3: (0.35, -0.61, -0.71) Rotation applied: x=-122.6°, y=53.0°, z=179.0°. diff --git a/100K/text/rot_340.txt b/100K/text/rot_340.txt index d8a5f4bf251842d2157d666ef813f9f44619c8cd..76e3be59a470ae943042711e9d7e63d551eb0b8d 100644 --- a/100K/text/rot_340.txt +++ b/100K/text/rot_340.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (85.71, -27.83, -10.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (46.81, -9.20, -6.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, 0.71, -0.48) - Axis 2: (0.22, -0.65, -0.73) - Axis 3: (0.83, -0.27, 0.48) + Axis 1: (0.30, 0.33, 0.90) + Axis 2: (-0.22, 0.94, -0.27) + Axis 3: (0.93, 0.12, -0.35) Rotation applied: x=-159.9°, y=-48.9°, z=4.4°. diff --git a/100K/text/rot_341.txt b/100K/text/rot_341.txt index 0126945f69d9861a4ccd1789ca0965bedba73b00..fe65be380013e041efc979ea1541805b481666bf 100644 --- a/100K/text/rot_341.txt +++ b/100K/text/rot_341.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (38.30, -78.26, 25.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (15.60, -42.38, 16.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.32, 0.84) - Axis 2: (-0.88, -0.02, -0.47) - Axis 3: (-0.17, 0.95, 0.27) + Axis 1: (-0.59, -0.56, -0.58) + Axis 2: (-0.80, 0.31, 0.51) + Axis 3: (0.11, -0.76, 0.64) Rotation applied: x=-2.0°, y=26.4°, z=-105.7°. diff --git a/100K/text/rot_342.txt b/100K/text/rot_342.txt index be008fa71ed0dba45e09880a7e11edbbaef4d8e7..ab17b195c97ca3fb77152bffc31eec18c7b2599a 100644 --- a/100K/text/rot_342.txt +++ b/100K/text/rot_342.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-2.75, -56.99, 70.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-0.02, -25.68, 40.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, 0.41, 0.76) - Axis 2: (-0.62, 0.78, -0.02) - Axis 3: (0.60, 0.46, -0.65) + Axis 1: (-0.88, 0.33, 0.34) + Axis 2: (-0.40, -0.90, -0.15) + Axis 3: (0.25, -0.26, 0.93) Rotation applied: x=-0.4°, y=-35.4°, z=-175.1°. diff --git a/100K/text/rot_343.txt b/100K/text/rot_343.txt index 1b7f112d294f201d1a57548123609cea22569bb6..daece1297674ab1437a4bd81bb30dc055bff6de0 100644 --- a/100K/text/rot_343.txt +++ b/100K/text/rot_343.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (83.05, 30.74, -19.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (44.31, 12.08, -14.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.71, 0.50) - Axis 2: (0.70, -0.01, 0.71) - Axis 3: (-0.51, -0.70, 0.50) + Axis 1: (0.28, -0.45, 0.84) + Axis 2: (0.27, 0.88, 0.38) + Axis 3: (0.92, -0.12, -0.37) Rotation applied: x=117.5°, y=49.8°, z=76.3°. diff --git a/100K/text/rot_344.txt b/100K/text/rot_344.txt index e8e57738b07dfafcc5fcafa96405dd8dc8d833d6..56c45a9805ab0d76e0757a48c57b6ec488da93de 100644 --- a/100K/text/rot_344.txt +++ b/100K/text/rot_344.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-51.02, -74.83, 5.05) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-28.20, -38.15, 8.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, -0.22, 0.96) - Axis 2: (-0.43, 0.89, 0.14) - Axis 3: (0.89, 0.39, 0.23) + Axis 1: (0.87, -0.49, 0.07) + Axis 2: (0.21, 0.48, 0.85) + Axis 3: (-0.45, -0.72, 0.52) Rotation applied: x=-35.0°, y=7.8°, z=177.8°. diff --git a/100K/text/rot_345.txt b/100K/text/rot_345.txt index 84fd5cdf5a0ec0a126d544f7edc65da4f6328bb2..a9e84c99ad717ce524d5847edc1e4a20fbcf9ffe 100644 --- a/100K/text/rot_345.txt +++ b/100K/text/rot_345.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-28.59, 7.21, 85.78) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-19.23, -0.09, 44.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.36, 0.06) - Axis 2: (-0.32, 0.89, 0.33) - Axis 3: (0.17, -0.29, 0.94) + Axis 1: (-0.40, 0.87, -0.29) + Axis 2: (-0.59, -0.49, -0.65) + Axis 3: (0.70, 0.09, -0.71) Rotation applied: x=63.9°, y=-44.4°, z=-66.2°. diff --git a/100K/text/rot_346.txt b/100K/text/rot_346.txt index c5934bdb068a1deb04e5f0cd9f70be8bae22a33e..b80fd4d019f947bbd8e0854e54f879cac37eea39 100644 --- a/100K/text/rot_346.txt +++ b/100K/text/rot_346.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-70.88, 33.26, -45.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-40.92, 14.22, -20.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.61, 0.13) - Axis 2: (0.05, 0.14, 0.99) - Axis 3: (-0.63, 0.78, -0.08) + Axis 1: (0.29, -0.60, -0.74) + Axis 2: (-0.16, -0.80, 0.59) + Axis 3: (0.94, 0.06, 0.33) Rotation applied: x=-104.2°, y=-21.4°, z=125.8°. diff --git a/100K/text/rot_347.txt b/100K/text/rot_347.txt index 78b33f8b1685b86b12f822103e265aa60d593fe3..d060240de40d0f53fca077f0884703f3832c00b8 100644 --- a/100K/text/rot_347.txt +++ b/100K/text/rot_347.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (37.87, 39.19, 72.51) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (17.36, 25.65, 36.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, 0.99, -0.12) - Axis 2: (1.00, 0.04, 0.06) - Axis 3: (0.07, -0.12, -0.99) + Axis 1: (0.84, 0.01, -0.54) + Axis 2: (0.44, -0.59, 0.67) + Axis 3: (-0.31, -0.80, -0.50) Rotation applied: x=82.3°, y=-59.3°, z=169.4°. diff --git a/100K/text/rot_348.txt b/100K/text/rot_348.txt index 9938e9c12c09c532f35d13ec78a020b3d317706a..6ff9253f3901d5d90dd9cbb41a035f18192bf176 100644 --- a/100K/text/rot_348.txt +++ b/100K/text/rot_348.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-84.87, 15.91, -27.78) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-43.25, 13.83, -15.97) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.99, 0.03) - Axis 2: (-0.75, -0.09, 0.65) - Axis 3: (0.64, 0.12, 0.76) + Axis 1: (-0.23, 0.04, 0.97) + Axis 2: (0.61, 0.79, 0.11) + Axis 3: (0.76, -0.62, 0.20) Rotation applied: x=73.3°, y=75.2°, z=-166.7°. diff --git a/100K/text/rot_349.txt b/100K/text/rot_349.txt index ad2263a2ca7ff38a7c3f9a9d55afd896da0ae68e..09a5ca2296b1f7f302bd05dca2436c7f34237f3c 100644 --- a/100K/text/rot_349.txt +++ b/100K/text/rot_349.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (88.72, -17.08, 8.05) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (47.94, -4.02, 1.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, 0.57, -0.65) - Axis 2: (0.38, -0.82, -0.43) - Axis 3: (0.78, 0.04, 0.62) + Axis 1: (0.14, 0.65, 0.74) + Axis 2: (-0.28, 0.75, -0.60) + Axis 3: (0.95, 0.12, -0.28) Rotation applied: x=167.6°, y=-47.9°, z=36.4°. diff --git a/100K/text/rot_35.txt b/100K/text/rot_35.txt index 9e95b5e054e1241216456de05c79d7f588ad24b0..fa765b747e0a0cdcb8474e3d48c49ef3e1c2821b 100644 --- a/100K/text/rot_35.txt +++ b/100K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (85.28, -8.50, 29.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (46.35, -7.28, 10.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.72, 0.53) - Axis 2: (-0.17, 0.51, -0.84) - Axis 3: (0.88, 0.47, 0.10) + Axis 1: (-0.36, -0.72, 0.59) + Axis 2: (0.27, 0.53, 0.80) + Axis 3: (0.89, -0.45, -0.00) Rotation applied: x=101.0°, y=16.5°, z=41.9°. diff --git a/100K/text/rot_350.txt b/100K/text/rot_350.txt index d646ffcafefb45ef17fb830edba6fc08108541a7..2b600d3983e0fdc0d2b4afc1045fbd3483f78ab4 100644 --- a/100K/text/rot_350.txt +++ b/100K/text/rot_350.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (26.69, 13.56, 85.63) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (16.04, 1.70, 45.35) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.89, 0.43) - Axis 2: (-0.68, 0.23, 0.69) - Axis 3: (0.72, 0.39, 0.58) + Axis 1: (-0.97, -0.09, 0.23) + Axis 2: (0.00, 0.94, 0.35) + Axis 3: (-0.25, 0.33, -0.91) Rotation applied: x=41.6°, y=-12.5°, z=14.4°. diff --git a/100K/text/rot_351.txt b/100K/text/rot_351.txt index ef4b4e81e0364a252a3e713aad916ffa3f396fda..c59ffb41fe26a6b680c58940e411c2cedc52a4d8 100644 --- a/100K/text/rot_351.txt +++ b/100K/text/rot_351.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (15.77, 81.95, 35.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (6.46, 45.66, 13.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.67, 0.75) - Axis 2: (0.93, 0.24, 0.27) - Axis 3: (-0.36, 0.71, 0.61) + Axis 1: (-0.96, 0.19, 0.18) + Axis 2: (0.19, 0.05, 0.98) + Axis 3: (0.18, 0.98, -0.09) Rotation applied: x=123.5°, y=-24.9°, z=144.1°. diff --git a/100K/text/rot_352.txt b/100K/text/rot_352.txt index 3e1a9db4e077eae8cbfa07bcd9138a4e5736ebff..57e91465bc6b8126fa9e2f8661862a652cd65268 100644 --- a/100K/text/rot_352.txt +++ b/100K/text/rot_352.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-78.05, -44.75, -11.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-42.11, -23.32, -0.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, 0.37, -0.88) - Axis 2: (0.02, -0.92, -0.38) - Axis 3: (0.96, -0.09, 0.27) + Axis 1: (-0.57, 0.81, 0.11) + Axis 2: (-0.34, -0.11, -0.93) + Axis 3: (0.75, 0.57, -0.34) Rotation applied: x=-49.8°, y=3.8°, z=150.8°. diff --git a/100K/text/rot_353.txt b/100K/text/rot_353.txt index a3a0c0b007bd80d6e9cf0bb871550edfd7a76aef..e84d5657c69e6489afa6206b37336bc81fbc8818 100644 --- a/100K/text/rot_353.txt +++ b/100K/text/rot_353.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-44.44, -31.94, 72.34) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-19.67, -21.24, 38.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.96, -0.13) - Axis 2: (0.96, 0.27, 0.10) - Axis 3: (-0.13, 0.10, 0.99) + Axis 1: (-0.68, -0.32, -0.66) + Axis 2: (0.68, -0.59, -0.43) + Axis 3: (0.25, 0.74, -0.62) Rotation applied: x=48.5°, y=-68.3°, z=32.8°. diff --git a/100K/text/rot_354.txt b/100K/text/rot_354.txt index e30acdc40f89cda1d6cf64124bfcec481c194d2e..50c6a470941ef3519995a7e4f7e786b55c99709a 100644 --- a/100K/text/rot_354.txt +++ b/100K/text/rot_354.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-18.62, -29.20, 83.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-9.93, -9.90, 46.05) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.74, 0.64) - Axis 2: (-0.66, 0.59, -0.47) - Axis 3: (0.73, 0.33, -0.61) + Axis 1: (-0.97, 0.25, -0.04) + Axis 2: (0.25, 0.96, -0.11) + Axis 3: (-0.01, 0.12, 0.99) Rotation applied: x=24.8°, y=-20.0°, z=-178.3°. diff --git a/100K/text/rot_355.txt b/100K/text/rot_355.txt index e3ca105e7dd8942a61f80dc96a288c6a52dac106..b6c5fc006e5c30993f553229dd94f1c466d1d06e 100644 --- a/100K/text/rot_355.txt +++ b/100K/text/rot_355.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (16.65, 84.41, 28.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (14.40, 43.17, 15.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.01, -0.47) - Axis 2: (0.44, -0.33, -0.84) - Axis 3: (0.15, 0.95, -0.29) + Axis 1: (-0.40, -0.30, 0.87) + Axis 2: (0.73, -0.68, 0.10) + Axis 3: (0.56, 0.67, 0.49) Rotation applied: x=30.8°, y=38.8°, z=64.8°. diff --git a/100K/text/rot_356.txt b/100K/text/rot_356.txt index bd784e2f35026f1cd1cd5180b14dfcfee5e7872c..d30a37f1f20ff1226c34eeb0d821d9a406b05309 100644 --- a/100K/text/rot_356.txt +++ b/100K/text/rot_356.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (22.19, 15.05, 86.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (11.85, 2.21, 46.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, 0.83, -0.52) - Axis 2: (0.63, -0.51, -0.58) - Axis 3: (0.75, 0.22, 0.62) + Axis 1: (-0.96, 0.24, 0.12) + Axis 2: (0.26, 0.93, 0.26) + Axis 3: (0.05, -0.28, 0.96) Rotation applied: x=34.7°, y=-17.7°, z=-1.7°. diff --git a/100K/text/rot_357.txt b/100K/text/rot_357.txt index 9c2e6703c6329de1150cada8cb58f6726561369c..71e66eebe3253ff0c0501b6118a0feb4eb1e4cd3 100644 --- a/100K/text/rot_357.txt +++ b/100K/text/rot_357.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-45.14, 11.80, 77.79) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-25.20, 11.59, 39.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.98, 0.14) - Axis 2: (-0.50, 0.06, -0.87) - Axis 3: (0.86, 0.19, -0.48) + Axis 1: (-0.90, -0.11, -0.42) + Axis 2: (-0.17, -0.81, 0.57) + Axis 3: (-0.40, 0.58, 0.71) Rotation applied: x=59.6°, y=-2.9°, z=-172.3°. diff --git a/100K/text/rot_358.txt b/100K/text/rot_358.txt index 925d655217b08868d68f60f5306b895e788ef3dc..489a0436a6a231debcc783380b05d4fd5b4a9c13 100644 --- a/100K/text/rot_358.txt +++ b/100K/text/rot_358.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (60.91, 37.35, 55.89) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (35.85, 15.45, 28.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.69, -0.22) - Axis 2: (-0.22, 0.09, 0.97) - Axis 3: (0.69, 0.72, 0.09) + Axis 1: (0.55, 0.39, -0.74) + Axis 2: (0.19, -0.92, -0.34) + Axis 3: (0.81, -0.05, 0.58) Rotation applied: x=54.2°, y=20.2°, z=39.9°. diff --git a/100K/text/rot_359.txt b/100K/text/rot_359.txt index 798578268f2e987d14746c41b00b2b98f9361795..5df9349e495f548270711a91b1fda0cc30cf35ba 100644 --- a/100K/text/rot_359.txt +++ b/100K/text/rot_359.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (73.18, -29.76, -44.57) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (41.97, -13.37, -19.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.51, -0.33) - Axis 2: (-0.17, -0.33, 0.93) - Axis 3: (-0.58, 0.80, 0.17) + Axis 1: (-0.17, 0.76, -0.63) + Axis 2: (-0.14, -0.65, -0.75) + Axis 3: (0.98, 0.04, -0.22) Rotation applied: x=-92.5°, y=-14.8°, z=-62.3°. diff --git a/100K/text/rot_36.txt b/100K/text/rot_36.txt index 0241480e4e5b908d60d0031b452d50fd3639b46d..d013d147dc4638d278531e50695244e1b6b890b4 100644 --- a/100K/text/rot_36.txt +++ b/100K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (18.64, 49.96, 73.38) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (12.03, 21.64, 41.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.62, 0.78) - Axis 2: (-0.75, 0.44, 0.49) - Axis 3: (0.65, 0.65, 0.40) + Axis 1: (-0.98, -0.06, 0.19) + Axis 2: (-0.07, 0.99, -0.08) + Axis 3: (-0.19, -0.09, -0.98) Rotation applied: x=16.4°, y=-8.5°, z=22.8°. diff --git a/100K/text/rot_360.txt b/100K/text/rot_360.txt index 06435f6f3ffb6bda585ea42ca3e814265379f433..45682dd74708a9b8ffe3af9e927c813e543d948d 100644 --- a/100K/text/rot_360.txt +++ b/100K/text/rot_360.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-8.22, 5.95, 90.14) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-5.53, 8.79, 47.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.96, 0.26) - Axis 2: (0.79, -0.22, 0.58) - Axis 3: (0.61, 0.16, -0.77) + Axis 1: (-1.00, 0.03, -0.02) + Axis 2: (0.04, 0.85, -0.52) + Axis 3: (0.00, 0.52, 0.85) Rotation applied: x=51.1°, y=-26.3°, z=-177.2°. diff --git a/100K/text/rot_361.txt b/100K/text/rot_361.txt index c6becb85263c19941fa973b31653e2352e023a3d..66adbe7178ef4253761cfe5ff411dd9be307eb22 100644 --- a/100K/text/rot_361.txt +++ b/100K/text/rot_361.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (19.85, -51.17, 72.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (4.91, -28.62, 38.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.21, 0.48) - Axis 2: (0.36, 0.44, 0.82) - Axis 3: (-0.38, 0.87, -0.30) + Axis 1: (0.03, 0.86, 0.51) + Axis 2: (0.97, -0.15, 0.21) + Axis 3: (0.26, 0.48, -0.84) Rotation applied: x=38.7°, y=5.3°, z=-79.7°. diff --git a/100K/text/rot_362.txt b/100K/text/rot_362.txt index 86edd67f2656de921d98964cd026609e0209af35..187c30036fd0b15dfe4e696ded2302024b75e6a0 100644 --- a/100K/text/rot_362.txt +++ b/100K/text/rot_362.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (85.84, 1.84, -29.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (46.31, -3.94, -12.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.60, -0.58) - Axis 2: (0.58, 0.77, 0.25) - Axis 3: (0.60, -0.20, -0.77) + Axis 1: (0.14, 0.72, 0.68) + Axis 2: (0.23, 0.65, -0.73) + Axis 3: (0.96, -0.26, 0.08) Rotation applied: x=-33.3°, y=53.0°, z=-61.5°. diff --git a/100K/text/rot_363.txt b/100K/text/rot_363.txt index 3a35b8475e073013eb6171df6da6d294611d6dce..f74d50eb11d9a874fc817fb36a48b7819cc423d0 100644 --- a/100K/text/rot_363.txt +++ b/100K/text/rot_363.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (89.38, -7.58, 13.45) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (47.40, -7.91, 2.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.85, 0.42) - Axis 2: (-0.33, 0.31, -0.89) - Axis 3: (0.89, 0.42, -0.19) + Axis 1: (-0.25, -0.54, 0.81) + Axis 2: (0.44, 0.68, 0.59) + Axis 3: (0.86, -0.50, -0.07) Rotation applied: x=98.0°, y=34.2°, z=37.8°. diff --git a/100K/text/rot_364.txt b/100K/text/rot_364.txt index 29ffd4c5259b5aad0ef806604b5325fd6d334c37..266b4f10eb53d1acc5e81b8ce3b80b5520135007 100644 --- a/100K/text/rot_364.txt +++ b/100K/text/rot_364.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (23.10, 87.49, -6.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (8.77, 47.31, 1.22) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.54, 0.50) - Axis 2: (0.22, -0.50, 0.84) - Axis 3: (0.71, 0.67, 0.22) + Axis 1: (-0.62, 0.03, -0.78) + Axis 2: (-0.76, -0.24, 0.60) + Axis 3: (0.17, -0.97, -0.17) Rotation applied: x=-74.9°, y=-34.8°, z=28.1°. diff --git a/100K/text/rot_365.txt b/100K/text/rot_365.txt index 322f282fdf69f275b795afbd557cd187953a064a..0a52cb92ae09f056b8a367fc17e72d42cbe86743 100644 --- a/100K/text/rot_365.txt +++ b/100K/text/rot_365.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (51.39, -30.21, 68.37) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (22.30, -17.65, 38.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.11, 0.81) - Axis 2: (0.57, 0.65, 0.50) - Axis 3: (-0.58, 0.75, -0.31) + Axis 1: (0.09, 0.96, 0.25) + Axis 2: (0.99, -0.06, -0.15) + Axis 3: (-0.13, 0.26, -0.96) Rotation applied: x=13.9°, y=-3.8°, z=-74.8°. diff --git a/100K/text/rot_37.txt b/100K/text/rot_37.txt index 86c392d521d4db1f7b794bfe1109fce9f58dcc6a..7a81d38f90044b7e1a0217ca6e2164ffa2fb8ebe 100644 --- a/100K/text/rot_37.txt +++ b/100K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (59.52, 29.80, 61.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (33.28, 19.66, 28.69) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.53, 0.47) - Axis 2: (-0.70, 0.63, -0.35) - Axis 3: (0.11, 0.57, 0.81) + Axis 1: (-0.53, 0.82, 0.22) + Axis 2: (0.10, 0.32, -0.94) + Axis 3: (0.84, 0.47, 0.25) Rotation applied: x=103.4°, y=-34.9°, z=104.2°. diff --git a/100K/text/rot_38.txt b/100K/text/rot_38.txt index 871736444795016a4759c6097491e63a1c97f3e0..181feb4cdc1d88161b8a4a7612de6fd5e7b5fc6d 100644 --- a/100K/text/rot_38.txt +++ b/100K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-90.14, -6.32, -7.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.74, 2.26, -5.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.92, -0.02) - Axis 2: (-0.54, -0.24, 0.80) - Axis 3: (0.75, 0.30, 0.59) + Axis 1: (-0.01, 0.03, 1.00) + Axis 2: (0.41, 0.91, -0.02) + Axis 3: (0.91, -0.41, 0.02) Rotation applied: x=65.1°, y=62.6°, z=-160.0°. diff --git a/100K/text/rot_39.txt b/100K/text/rot_39.txt index c87d6c65d0064ee8b363e1a91e6c81f235125486..4e44dff4947fb42105e267294a8d60e60eb8bc85 100644 --- a/100K/text/rot_39.txt +++ b/100K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (84.18, 33.54, -4.04) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (42.46, 22.00, -5.49) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.63, 0.78) - Axis 2: (0.73, -0.56, -0.40) - Axis 3: (0.68, 0.54, 0.49) + Axis 1: (-0.18, 0.74, 0.64) + Axis 2: (-0.68, 0.38, -0.63) + Axis 3: (0.71, 0.55, -0.44) Rotation applied: x=168.3°, y=-37.4°, z=68.3°. diff --git a/100K/text/rot_4.txt b/100K/text/rot_4.txt index f56d02fe1896935ed4f688ad5b6c5ccb3a13076a..85b169456e2aa9c3f78f15fdcf95ce6af7dde9b9 100644 --- a/100K/text/rot_4.txt +++ b/100K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (45.73, -63.95, -45.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (19.52, -37.24, -23.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.88, 0.16) - Axis 2: (-0.85, 0.36, -0.39) - Axis 3: (-0.28, 0.31, 0.91) + Axis 1: (-0.49, 0.14, -0.86) + Axis 2: (-0.85, -0.27, 0.45) + Axis 3: (0.16, -0.95, -0.25) Rotation applied: x=-39.2°, y=79.9°, z=-134.1°. diff --git a/100K/text/rot_40.txt b/100K/text/rot_40.txt index d213819f16dc1395f54877f50edb0604ef4c5eb7..deebe4efa567a60f9383f6cd57839dfce0f7b47c 100644 --- a/100K/text/rot_40.txt +++ b/100K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-4.73, 46.61, 77.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (2.31, 27.46, 39.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.41, -0.18) - Axis 2: (0.05, -0.49, 0.87) - Axis 3: (-0.44, 0.77, 0.46) + Axis 1: (-0.35, 0.83, -0.43) + Axis 2: (0.84, 0.07, -0.54) + Axis 3: (-0.42, -0.55, -0.73) Rotation applied: x=57.6°, y=-2.0°, z=114.5°. diff --git a/100K/text/rot_41.txt b/100K/text/rot_41.txt index e861f85596868471ecafd8926bfa547fd2260834..53b6b74cdee5681819177cd4ae44f77c1b603287 100644 --- a/100K/text/rot_41.txt +++ b/100K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-1.57, 89.44, 15.02) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-5.23, 46.42, 11.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.24, 0.41) - Axis 2: (0.18, -0.62, 0.76) - Axis 3: (0.43, 0.75, 0.50) + Axis 1: (0.44, -0.06, 0.89) + Axis 2: (0.77, 0.54, -0.34) + Axis 3: (-0.46, 0.84, 0.29) Rotation applied: x=-71.3°, y=-52.2°, z=40.9°. diff --git a/100K/text/rot_42.txt b/100K/text/rot_42.txt index 0fbc5a3a42caf00d34fcdb2d8409237a794c3b68..e93f01a0164290b09696eb0f7857dba591d2c8c9 100644 --- a/100K/text/rot_42.txt +++ b/100K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (69.69, 34.78, -46.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (33.60, 18.02, -29.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, 0.20, 0.97) - Axis 2: (0.87, -0.50, -0.02) - Axis 3: (0.48, 0.85, -0.24) + Axis 1: (-0.41, 0.91, -0.08) + Axis 2: (0.76, 0.39, 0.52) + Axis 3: (0.51, 0.15, -0.85) Rotation applied: x=165.2°, y=12.3°, z=87.3°. diff --git a/100K/text/rot_43.txt b/100K/text/rot_43.txt index c596b06f47767a59f6fba6a23df3d4c985bbbdc1..963df0ceb2f1a86d5f017bc9f31b15834553ff32 100644 --- a/100K/text/rot_43.txt +++ b/100K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-65.51, -61.42, -12.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-36.94, -30.81, -1.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.18, 0.88) - Axis 2: (-0.25, 0.97, 0.07) - Axis 3: (0.86, 0.18, 0.47) + Axis 1: (-0.69, 0.68, -0.26) + Axis 2: (-0.07, -0.42, -0.90) + Axis 3: (0.72, 0.60, -0.34) Rotation applied: x=-39.3°, y=22.8°, z=163.7°. diff --git a/100K/text/rot_44.txt b/100K/text/rot_44.txt index fb52125833bd435c960eca54f66abfec3ec4afa9..fcd9e715fba763cbb4b1be39116a7ec1f4c1bc48 100644 --- a/100K/text/rot_44.txt +++ b/100K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (69.69, 51.77, -26.29) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (33.18, 30.23, -17.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, -0.45, 0.86) - Axis 2: (-0.78, 0.43, 0.45) - Axis 3: (0.57, 0.78, 0.25) + Axis 1: (0.28, -0.79, -0.55) + Axis 2: (0.85, -0.06, 0.52) + Axis 3: (-0.45, -0.61, 0.65) Rotation applied: x=176.8°, y=-24.5°, z=79.5°. diff --git a/100K/text/rot_45.txt b/100K/text/rot_45.txt index 838ce44054d562ac72fcca27850070242337cbe0..cddd75f67975c3173bb21956281106714122feef 100644 --- a/100K/text/rot_45.txt +++ b/100K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-63.73, -25.45, 59.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-36.46, -8.47, 30.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.81, 0.27) - Axis 2: (-0.26, 0.15, -0.95) - Axis 3: (0.81, 0.57, -0.13) + Axis 1: (0.67, 0.25, 0.70) + Axis 2: (-0.01, 0.95, -0.32) + Axis 3: (0.75, -0.20, -0.63) Rotation applied: x=51.2°, y=17.7°, z=-152.8°. diff --git a/100K/text/rot_46.txt b/100K/text/rot_46.txt index 66f876c9a003e3d2f71cd1c2d8993720363ffd0a..e061a4a7a8272a04cf8ee7e089696edb1b82a1ac 100644 --- a/100K/text/rot_46.txt +++ b/100K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-18.51, -73.49, 49.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-5.40, -37.37, 29.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.21, -0.57) - Axis 2: (-0.07, 0.90, 0.42) - Axis 3: (0.60, 0.37, -0.71) + Axis 1: (-0.44, 0.51, 0.73) + Axis 2: (-0.86, -0.48, -0.18) + Axis 3: (-0.26, 0.71, -0.66) Rotation applied: x=-29.0°, y=-55.6°, z=173.8°. diff --git a/100K/text/rot_47.txt b/100K/text/rot_47.txt index dd12c03f00d3d3d4a55cffdc4c0c477878c6a0e9..3746bcbd7f582e9a1e060197254b9e8c48c5a196 100644 --- a/100K/text/rot_47.txt +++ b/100K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (10.53, 4.26, -89.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-0.21, 2.30, -48.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.27, -0.43) - Axis 2: (-0.47, 0.74, 0.47) - Axis 3: (-0.19, -0.61, 0.77) + Axis 1: (0.23, -0.97, 0.06) + Axis 2: (0.92, 0.19, -0.35) + Axis 3: (0.33, 0.13, 0.93) Rotation applied: x=-141.5°, y=29.1°, z=92.6°. diff --git a/100K/text/rot_48.txt b/100K/text/rot_48.txt index c1f4c25085a5866b11dabf2d7789033d178b1f04..2adc0f165ed0884a60f9d8c840ab05c4886926b5 100644 --- a/100K/text/rot_48.txt +++ b/100K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (33.17, -84.28, 5.03) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (12.39, -46.51, 0.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.64, 0.02) - Axis 2: (0.31, -0.35, 0.88) - Axis 3: (-0.56, 0.68, 0.47) + Axis 1: (0.12, -0.10, -0.99) + Axis 2: (0.99, -0.11, 0.13) + Axis 3: (-0.12, -0.99, 0.08) Rotation applied: x=65.9°, y=54.0°, z=-52.0°. diff --git a/100K/text/rot_49.txt b/100K/text/rot_49.txt index 6099b3dc0444320eb0704e13f11851f5b9efbf40..db5d66fb850e1c18fb06ffd5d62e340ef61e93dd 100644 --- a/100K/text/rot_49.txt +++ b/100K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (12.00, 67.58, -59.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (3.58, 32.51, -35.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.36, 0.92) - Axis 2: (0.93, 0.28, -0.24) - Axis 3: (-0.34, 0.89, -0.30) + Axis 1: (-0.95, 0.32, 0.05) + Axis 2: (0.32, 0.88, 0.35) + Axis 3: (-0.07, -0.35, 0.93) Rotation applied: x=178.5°, y=10.0°, z=137.0°. diff --git a/100K/text/rot_5.txt b/100K/text/rot_5.txt index eafdabb4efa19341e1016c5a47428d1170d190e9..3f26968ce7ac96f398f86c5d40bfc85f63c15962 100644 --- a/100K/text/rot_5.txt +++ b/100K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-11.18, 75.20, -49.48) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-4.54, 42.86, -21.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.77, 0.62) - Axis 2: (0.90, -0.19, 0.40) - Axis 3: (0.43, 0.60, -0.67) + Axis 1: (-0.98, -0.17, 0.10) + Axis 2: (0.09, 0.10, 0.99) + Axis 3: (-0.18, 0.98, -0.09) Rotation applied: x=-68.5°, y=24.9°, z=30.8°. diff --git a/100K/text/rot_50.txt b/100K/text/rot_50.txt index 4c194849c7e19b191734b5d41539eb6a583cd751..6dcb63b4b8276b1dd6d6e9b7442d5dcd46ac97e1 100644 --- a/100K/text/rot_50.txt +++ b/100K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (16.58, -78.76, 41.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (3.37, -41.45, 24.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.12, 0.73) - Axis 2: (-0.73, 0.05, -0.68) - Axis 3: (-0.05, 0.99, 0.12) + Axis 1: (-0.53, -0.55, -0.65) + Axis 2: (-0.83, 0.50, 0.26) + Axis 3: (-0.18, -0.67, 0.72) Rotation applied: x=15.2°, y=23.7°, z=-108.1°. diff --git a/100K/text/rot_51.txt b/100K/text/rot_51.txt index b43ea761661e4452115c5a3111f26fa10d80543f..d0f43368e5c4ee3a273730006e60e292946bc9f2 100644 --- a/100K/text/rot_51.txt +++ b/100K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-61.84, -49.96, -43.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-28.34, -29.01, -25.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.39, 0.82) - Axis 2: (-0.68, 0.46, -0.57) - Axis 3: (0.60, 0.80, -0.07) + Axis 1: (-0.17, 0.83, -0.54) + Axis 2: (0.94, -0.02, -0.34) + Axis 3: (-0.29, -0.56, -0.77) Rotation applied: x=-171.6°, y=-17.9°, z=-104.1°. diff --git a/100K/text/rot_52.txt b/100K/text/rot_52.txt index ce3bf63df6c12ae72a1f3af483da6ab0c517d14c..6f021882e9ae8b967e4a2ae537df256e821f46fb 100644 --- a/100K/text/rot_52.txt +++ b/100K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-90.70, -0.26, -0.92) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.74, 2.59, -5.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.68, 0.66) - Axis 2: (-0.50, 0.47, 0.73) - Axis 3: (0.81, 0.55, 0.19) + Axis 1: (0.07, 0.74, 0.67) + Axis 2: (0.47, 0.57, -0.68) + Axis 3: (0.88, -0.36, 0.31) Rotation applied: x=117.0°, y=29.8°, z=-126.1°. diff --git a/100K/text/rot_53.txt b/100K/text/rot_53.txt index 00d26220747ca9899f809458981604ede66447bd..3e619919bd218bfa976a335d34697874684f11d0 100644 --- a/100K/text/rot_53.txt +++ b/100K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (50.63, 13.93, -73.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (28.44, 1.82, -38.79) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.73, 0.06) - Axis 2: (0.73, 0.68, 0.03) - Axis 3: (0.02, -0.07, 1.00) + Axis 1: (0.63, 0.47, 0.62) + Axis 2: (-0.14, 0.85, -0.51) + Axis 3: (0.76, -0.23, -0.60) Rotation applied: x=-119.6°, y=65.6°, z=-143.8°. diff --git a/100K/text/rot_54.txt b/100K/text/rot_54.txt index 2a72bbed1599ce8c1911254346f4e6d728babb82..d82c6c0bb146897d5c4a7127f853eadb08e5b674 100644 --- a/100K/text/rot_54.txt +++ b/100K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-15.50, 85.61, -25.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-5.50, 47.02, -8.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, 0.59, 0.80) - Axis 2: (0.94, -0.31, 0.11) - Axis 3: (0.32, 0.74, -0.59) + Axis 1: (-0.94, -0.16, 0.30) + Axis 2: (-0.32, 0.16, -0.93) + Axis 3: (-0.11, 0.97, 0.20) Rotation applied: x=-46.3°, y=28.5°, z=37.3°. diff --git a/100K/text/rot_55.txt b/100K/text/rot_55.txt index 223ea4f069cc3679fb078da660a610f0eba73305..cc38d8be30d44d019f3f94c1a892110f5fd0a275 100644 --- a/100K/text/rot_55.txt +++ b/100K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-12.03, -86.69, -23.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-4.41, -44.47, -17.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.05, 1.00) - Axis 2: (0.92, 0.39, -0.04) - Axis 3: (-0.39, 0.92, -0.04) + Axis 1: (-0.97, 0.23, -0.04) + Axis 2: (-0.18, -0.66, 0.73) + Axis 3: (0.14, 0.71, 0.69) Rotation applied: x=154.8°, y=-0.8°, z=-40.7°. diff --git a/100K/text/rot_56.txt b/100K/text/rot_56.txt index 0680748b089d03b342ff4dc2dcc04017d2159cea..df1e8b2fa4645c1af30dbfafab9a6ee4753d0530 100644 --- a/100K/text/rot_56.txt +++ b/100K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-85.73, 17.38, -23.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-46.58, 3.63, -11.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.87, -0.20) - Axis 2: (0.19, -0.31, 0.93) - Axis 3: (0.87, -0.38, -0.31) + Axis 1: (-0.34, 0.01, 0.94) + Axis 2: (-0.27, 0.96, -0.11) + Axis 3: (0.90, 0.29, 0.32) Rotation applied: x=-128.5°, y=-43.3°, z=164.0°. diff --git a/100K/text/rot_57.txt b/100K/text/rot_57.txt index 50ebff6dfd6aa53432bc3c9a12d8d19364f07fed..683f1a13f3190a1ba2f1bfa784dd970a0f832d7f 100644 --- a/100K/text/rot_57.txt +++ b/100K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-86.77, -13.65, 22.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.04, -1.87, 10.05) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, -0.89, -0.06) - Axis 2: (-0.23, -0.18, 0.96) - Axis 3: (0.86, 0.42, 0.29) + Axis 1: (0.30, 0.15, 0.94) + Axis 2: (0.28, 0.93, -0.23) + Axis 3: (0.91, -0.33, -0.24) Rotation applied: x=63.0°, y=42.8°, z=-156.4°. diff --git a/100K/text/rot_58.txt b/100K/text/rot_58.txt index 636a0530d19ccc327c948d8b8a2d99c9d6834254..d7e32000965a7a02d8019b52090eada2973a34df 100644 --- a/100K/text/rot_58.txt +++ b/100K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (49.15, -37.97, -66.11) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (22.54, -17.43, -38.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.03, -0.85) - Axis 2: (0.04, -1.00, -0.06) - Axis 3: (0.85, 0.07, -0.53) + Axis 1: (-0.49, -0.84, 0.22) + Axis 2: (-0.86, 0.44, -0.25) + Axis 3: (-0.12, 0.32, 0.94) Rotation applied: x=176.9°, y=26.8°, z=34.3°. diff --git a/100K/text/rot_59.txt b/100K/text/rot_59.txt index 07d7609f5bc59f3d8327bb15e94c1bd341465d97..a17569b20792e8f7e6e00a682675d88e40746ed1 100644 --- a/100K/text/rot_59.txt +++ b/100K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-35.25, -20.69, 80.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-23.46, -8.13, 41.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.61, 0.17) - Axis 2: (-0.45, -0.34, -0.83) - Axis 3: (0.45, 0.72, -0.53) + Axis 1: (-0.59, -0.72, -0.36) + Axis 2: (0.48, -0.67, 0.56) + Axis 3: (0.64, -0.16, -0.75) Rotation applied: x=57.9°, y=-6.7°, z=-127.5°. diff --git a/100K/text/rot_6.txt b/100K/text/rot_6.txt index 1810dadda802ba3063534ab7d75b8fee3110e5be..95f6ca640b02d83a41c4dc6d78b2758632684c0c 100644 --- a/100K/text/rot_6.txt +++ b/100K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (76.77, 12.03, -46.80) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (38.19, 3.39, -29.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 0.67, 0.74) - Axis 2: (0.85, -0.37, 0.36) - Axis 3: (0.52, 0.65, -0.56) + Axis 1: (-0.38, 0.71, -0.59) + Axis 2: (-0.67, -0.65, -0.36) + Axis 3: (0.64, -0.26, -0.72) Rotation applied: x=151.9°, y=42.0°, z=83.1°. diff --git a/100K/text/rot_60.txt b/100K/text/rot_60.txt index 2aef2b44a7eeccd8a54141cd4a2f454c63c6127a..1b8a460dc5eeab60718c0a45b00c4b6aca193d01 100644 --- a/100K/text/rot_60.txt +++ b/100K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-33.68, 22.24, 81.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-17.09, 17.34, 41.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, -0.95, -0.20) - Axis 2: (0.48, -0.31, 0.82) - Axis 3: (0.84, -0.12, -0.53) + Axis 1: (-0.89, 0.27, -0.36) + Axis 2: (0.44, 0.72, -0.54) + Axis 3: (-0.11, 0.64, 0.76) Rotation applied: x=56.2°, y=-6.5°, z=165.7°. diff --git a/100K/text/rot_61.txt b/100K/text/rot_61.txt index cfcfb101d78c95857f613224cbffab8269231291..7db4759dd6dc8ff01af7780dcdb96719700e62b6 100644 --- a/100K/text/rot_61.txt +++ b/100K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-74.55, 43.23, -28.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-42.32, 20.33, -10.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.46, 0.39) - Axis 2: (0.35, 0.18, 0.92) - Axis 3: (-0.49, 0.87, 0.02) + Axis 1: (0.02, 0.68, 0.73) + Axis 2: (0.11, 0.73, -0.68) + Axis 3: (0.99, -0.10, 0.06) Rotation applied: x=-86.8°, y=-25.0°, z=108.9°. diff --git a/100K/text/rot_62.txt b/100K/text/rot_62.txt index 9bc0e899c2131f886057c9997b28e7ebba2a5364..b5c3201939f12d93f240be760ebeddd3e6f8626a 100644 --- a/100K/text/rot_62.txt +++ b/100K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (15.46, 73.28, -51.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (13.86, 37.94, -26.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.32, -0.18) - Axis 2: (-0.37, 0.88, 0.29) - Axis 3: (-0.07, -0.34, 0.94) + Axis 1: (0.29, -0.52, -0.80) + Axis 2: (0.77, -0.37, 0.52) + Axis 3: (-0.57, -0.77, 0.29) Rotation applied: x=-60.7°, y=75.9°, z=-20.2°. diff --git a/100K/text/rot_63.txt b/100K/text/rot_63.txt index 24326b9bdc21db756f70a83e1cfdc963241ab8b6..a1278500a11c0bcc5117d1b3181f2839a9c2be1c 100644 --- a/100K/text/rot_63.txt +++ b/100K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-29.00, 20.15, 83.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-18.79, 14.68, 41.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.90, -0.02) - Axis 2: (-0.66, -0.33, -0.68) - Axis 3: (0.62, 0.28, -0.74) + Axis 1: (-0.88, -0.47, -0.11) + Axis 2: (0.25, -0.62, 0.74) + Axis 3: (-0.42, 0.62, 0.66) Rotation applied: x=69.5°, y=-21.2°, z=-155.4°. diff --git a/100K/text/rot_64.txt b/100K/text/rot_64.txt index 8d8d05a2db4b2e42faf921d99e166e1c81a78e2e..22f551717f5b0aef2563dfc713a9b8d8abdbaad2 100644 --- a/100K/text/rot_64.txt +++ b/100K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (12.77, -79.97, -40.86) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (8.79, -44.33, -16.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.54, -0.55) - Axis 2: (0.62, -0.05, -0.78) - Axis 3: (0.45, 0.84, 0.30) + Axis 1: (0.80, 0.43, -0.42) + Axis 2: (0.41, 0.13, 0.90) + Axis 3: (0.45, -0.89, -0.07) Rotation applied: x=-78.7°, y=-4.4°, z=-132.5°. diff --git a/100K/text/rot_65.txt b/100K/text/rot_65.txt index d7ec69a0acca77793453bd296f8ea9f9df2e6c24..2b79a112ecf88675d3c742dc56965f856e834c83 100644 --- a/100K/text/rot_65.txt +++ b/100K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (38.52, -77.43, -27.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (15.07, -42.93, -15.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.71, -0.02) - Axis 2: (0.53, -0.54, 0.66) - Axis 3: (0.48, -0.45, -0.75) + Axis 1: (0.11, -0.20, 0.97) + Axis 2: (-0.99, 0.01, 0.11) + Axis 3: (0.03, 0.98, 0.20) Rotation applied: x=71.7°, y=75.1°, z=-41.0°. diff --git a/100K/text/rot_66.txt b/100K/text/rot_66.txt index 90ed5e6e64e39484b23d40a472658f58eadd54b1..049f5a0f8f3bc561d370efcee08465507e7ba9e8 100644 --- a/100K/text/rot_66.txt +++ b/100K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-41.28, -78.89, -17.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-24.91, -40.96, -4.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.33, 0.84) - Axis 2: (-0.55, 0.84, 0.05) - Axis 3: (0.72, 0.44, 0.54) + Axis 1: (-0.85, 0.42, -0.32) + Axis 2: (-0.14, 0.41, 0.90) + Axis 3: (0.51, 0.81, -0.29) Rotation applied: x=-40.2°, y=27.0°, z=-178.0°. diff --git a/100K/text/rot_67.txt b/100K/text/rot_67.txt index ec86a6845e76a654f538eb209a7e0fc24d614945..3bb1721cd22288322f00afd17639cefd51c24f41 100644 --- a/100K/text/rot_67.txt +++ b/100K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-9.22, 42.34, 79.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-4.79, 17.19, 44.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, 0.66, -0.68) - Axis 2: (-0.81, 0.56, 0.16) - Axis 3: (-0.49, -0.50, -0.72) + Axis 1: (-0.96, 0.12, -0.26) + Axis 2: (0.12, 0.99, 0.02) + Axis 3: (0.26, -0.02, -0.96) Rotation applied: x=12.5°, y=-35.2°, z=14.1°. diff --git a/100K/text/rot_68.txt b/100K/text/rot_68.txt index 4b58df160c87a5f505738039303b2f66d943eb22..c3cf6db76fcabd6b3e0a6e6df23bf3d0804cb0e5 100644 --- a/100K/text/rot_68.txt +++ b/100K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-71.36, 10.13, 55.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-39.72, 0.26, 27.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.61, -0.31) - Axis 2: (-0.61, 0.78, -0.13) - Axis 3: (-0.32, -0.09, 0.94) + Axis 1: (-0.33, 0.66, -0.68) + Axis 2: (-0.04, -0.73, -0.69) + Axis 3: (0.94, 0.20, -0.27) Rotation applied: x=114.2°, y=-64.3°, z=-93.3°. diff --git a/100K/text/rot_69.txt b/100K/text/rot_69.txt index e7b0ee938ed8d810e9ed7cb8c7ea38977c5fe7eb..f65ce508ed18372cb5a9866b805dbd207f9fb192 100644 --- a/100K/text/rot_69.txt +++ b/100K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-88.88, 18.14, 0.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-46.04, 13.27, 4.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.42, 0.88) - Axis 2: (0.65, 0.74, -0.18) - Axis 3: (0.73, -0.52, 0.45) + Axis 1: (-0.10, -0.89, 0.45) + Axis 2: (0.55, 0.33, 0.77) + Axis 3: (0.83, -0.32, -0.45) Rotation applied: x=-24.2°, y=28.3°, z=114.7°. diff --git a/100K/text/rot_7.txt b/100K/text/rot_7.txt index 7b8a82a4481092e088dbde917f29be22189db54e..634d91fc89e324793fa36739200843457d5486ae 100644 --- a/100K/text/rot_7.txt +++ b/100K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (5.05, -20.15, -88.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (8.26, -9.09, -46.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.44, 0.38) - Axis 2: (-0.58, 0.50, -0.65) - Axis 3: (-0.10, 0.74, 0.66) + Axis 1: (-0.48, 0.86, -0.15) + Axis 2: (-0.76, -0.50, -0.41) + Axis 3: (0.42, 0.09, -0.90) Rotation applied: x=-135.5°, y=18.1°, z=-68.6°. diff --git a/100K/text/rot_70.txt b/100K/text/rot_70.txt index 5b7f987e129d3ede6ca4c441689457e8ec07de55..2d153d139a21abc5bf338f73174217f38180d772 100644 --- a/100K/text/rot_70.txt +++ b/100K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (55.43, 31.92, -64.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (29.12, 11.65, -36.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.78, 0.47) - Axis 2: (0.91, 0.33, 0.26) - Axis 3: (-0.05, -0.54, 0.84) + Axis 1: (0.72, -0.09, 0.69) + Axis 2: (-0.16, -0.99, 0.03) + Axis 3: (-0.67, 0.13, 0.73) Rotation applied: x=174.4°, y=60.8°, z=136.9°. diff --git a/100K/text/rot_71.txt b/100K/text/rot_71.txt index 79ececf354c2171c633c1f118e71fdc83a4374bf..19284dcafe7b7fcc6c3882ed60fb10901606f7f2 100644 --- a/100K/text/rot_71.txt +++ b/100K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (89.98, 11.47, -0.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (47.15, 8.29, 5.05) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, 0.66, 0.71) - Axis 2: (0.41, 0.60, -0.69) - Axis 3: (0.88, -0.46, 0.13) + Axis 1: (0.18, -0.78, 0.60) + Axis 2: (-0.52, 0.44, 0.73) + Axis 3: (0.83, 0.44, 0.33) Rotation applied: x=-60.5°, y=-25.0°, z=-47.6°. diff --git a/100K/text/rot_72.txt b/100K/text/rot_72.txt index 730c4afa5f2bc792128cc8e77cb75f754fe40284..927b4c895a0ae1e1d2982ea32e2beb3532b07da4 100644 --- a/100K/text/rot_72.txt +++ b/100K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-74.79, 17.27, -48.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-37.37, 14.39, -26.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, -0.99, 0.12) - Axis 2: (0.89, 0.01, -0.46) - Axis 3: (0.45, 0.14, 0.88) + Axis 1: (-0.45, 0.12, 0.88) + Axis 2: (0.61, 0.77, 0.21) + Axis 3: (0.65, -0.63, 0.42) Rotation applied: x=146.9°, y=83.4°, z=-96.6°. diff --git a/100K/text/rot_73.txt b/100K/text/rot_73.txt index 2c641208fb389ced28ad06524f98c5af1f00d4de..008bae81a9cfb0ed1abd01b1febf299161246f05 100644 --- a/100K/text/rot_73.txt +++ b/100K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (66.73, -57.53, 21.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (31.46, -34.76, 10.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.86, 0.29) - Axis 2: (0.45, 0.09, 0.89) - Axis 3: (0.79, -0.50, -0.35) + Axis 1: (-0.13, 0.33, 0.94) + Axis 2: (0.94, 0.35, 0.00) + Axis 3: (-0.33, 0.88, -0.35) Rotation applied: x=43.0°, y=44.9°, z=-43.8°. diff --git a/100K/text/rot_74.txt b/100K/text/rot_74.txt index 89fd34096509fcea947c30025e099b82a1201dce..dd5f4381772ea123e6020cc02ebc0e5ffaf1b9e7 100644 --- a/100K/text/rot_74.txt +++ b/100K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (32.39, -74.78, -39.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (12.57, -42.44, -18.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.80, 0.42) - Axis 2: (-0.90, 0.34, -0.27) - Axis 3: (-0.07, 0.50, 0.87) + Axis 1: (-0.66, 0.02, -0.75) + Axis 2: (-0.74, -0.11, 0.66) + Axis 3: (0.07, -0.99, -0.08) Rotation applied: x=-40.2°, y=63.1°, z=-138.4°. diff --git a/100K/text/rot_75.txt b/100K/text/rot_75.txt index 51bafd43d0d29e83823c4a1cc02ba15d6c26afcc..3544d273ff896dc60b5ed120e6b5aefca6ce56ac 100644 --- a/100K/text/rot_75.txt +++ b/100K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (20.29, 71.97, 51.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (16.13, 37.81, 25.05) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.06, -0.09) - Axis 2: (-0.09, -0.07, 0.99) - Axis 3: (-0.06, 1.00, 0.07) + Axis 1: (0.01, -0.65, 0.76) + Axis 2: (0.76, -0.49, -0.43) + Axis 3: (0.65, 0.58, 0.48) Rotation applied: x=62.2°, y=22.2°, z=90.6°. diff --git a/100K/text/rot_76.txt b/100K/text/rot_76.txt index 6ce8a5d0a9b12ac1ad87ad9e7158294b9f44bef3..edd6113f84c989ef1c92c3026bee95dbe064f7e8 100644 --- a/100K/text/rot_76.txt +++ b/100K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-58.91, 35.15, -59.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.58, 16.93, -35.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.14, 0.87) - Axis 2: (-0.21, 0.98, 0.04) - Axis 3: (0.86, 0.16, 0.49) + Axis 1: (-0.36, -0.89, -0.28) + Axis 2: (-0.90, 0.26, 0.34) + Axis 3: (0.23, -0.38, 0.90) Rotation applied: x=169.6°, y=27.6°, z=-139.6°. diff --git a/100K/text/rot_77.txt b/100K/text/rot_77.txt index a3d354e07b8f1ec257c190d6b8b0462f31675a71..8e19ae8c537123649be07c62db4b0b52849e5fa3 100644 --- a/100K/text/rot_77.txt +++ b/100K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-90.40, 5.45, -5.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.28, 8.66, -2.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, -0.91, -0.31) - Axis 2: (-0.56, -0.41, 0.72) - Axis 3: (0.78, 0.03, 0.62) + Axis 1: (0.01, -0.27, 0.96) + Axis 2: (0.50, 0.83, 0.23) + Axis 3: (0.86, -0.48, -0.14) Rotation applied: x=28.1°, y=60.9°, z=160.9°. diff --git a/100K/text/rot_78.txt b/100K/text/rot_78.txt index a16ab1b7fdb3eb436d013c0994296bbfffa6b128..16bd3bb74377551180a88a25f1c23df6b7d4425b 100644 --- a/100K/text/rot_78.txt +++ b/100K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-30.08, 72.35, 45.70) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-20.86, 37.87, 21.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.39, -0.50) - Axis 2: (0.49, 0.87, -0.08) - Axis 3: (-0.40, 0.31, 0.86) + Axis 1: (0.60, 0.53, -0.60) + Axis 2: (-0.53, -0.30, -0.79) + Axis 3: (0.60, -0.79, -0.10) Rotation applied: x=126.6°, y=-53.7°, z=-170.1°. diff --git a/100K/text/rot_79.txt b/100K/text/rot_79.txt index 371cf55428a67d80af38fcae4bf6d666d5a794a5..cb2f1f9c9c1c1986436148b763f820042aeea553 100644 --- a/100K/text/rot_79.txt +++ b/100K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-45.32, 37.49, -69.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-27.22, 15.03, -36.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, 0.72, 0.49) - Axis 2: (0.49, 0.23, -0.84) - Axis 3: (0.72, -0.65, 0.24) + Axis 1: (-0.80, 0.23, 0.55) + Axis 2: (-0.15, -0.97, 0.19) + Axis 3: (0.58, 0.06, 0.81) Rotation applied: x=-141.8°, y=-8.4°, z=151.3°. diff --git a/100K/text/rot_8.txt b/100K/text/rot_8.txt index 85f4d3ad84da9ac0804fc652c038b9f007e20a15..391b95a2b0236ce5ddb3cb188df3cac65e327feb 100644 --- a/100K/text/rot_8.txt +++ b/100K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (4.45, -18.36, 88.72) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (7.82, -11.48, 46.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.62, -0.16) - Axis 2: (0.62, 0.68, -0.39) - Axis 3: (0.13, 0.40, 0.91) + Axis 1: (-0.55, -0.81, -0.22) + Axis 2: (0.74, -0.34, -0.58) + Axis 3: (-0.40, 0.48, -0.78) Rotation applied: x=56.4°, y=-40.1°, z=58.3°. diff --git a/100K/text/rot_80.txt b/100K/text/rot_80.txt index 2e8ea9622644e01053e4397b743d749920a1947e..d19025b8e565fb54be366a63e821ac4cec0b753c 100644 --- a/100K/text/rot_80.txt +++ b/100K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-0.11, -69.18, -58.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-5.31, -38.02, -29.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.66, 0.29) - Axis 2: (-0.70, 0.71, -0.08) - Axis 3: (0.15, 0.26, 0.95) + Axis 1: (-0.63, 0.44, -0.64) + Axis 2: (0.71, -0.02, -0.70) + Axis 3: (0.32, 0.90, 0.31) Rotation applied: x=-71.9°, y=62.7°, z=170.7°. diff --git a/100K/text/rot_81.txt b/100K/text/rot_81.txt index 6a3266ac6574b77c53f356a945cde84646269df6..e85b4df23554643a96d6ccc9eb2d4a3517fa24b0 100644 --- a/100K/text/rot_81.txt +++ b/100K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-25.13, 77.01, -40.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-7.75, 41.50, -23.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.56, 0.14) - Axis 2: (0.41, -0.73, -0.55) - Axis 3: (-0.41, 0.39, -0.82) + Axis 1: (-0.05, 0.38, 0.92) + Axis 2: (0.98, -0.17, 0.12) + Axis 3: (0.20, 0.91, -0.37) Rotation applied: x=114.8°, y=79.2°, z=171.0°. diff --git a/100K/text/rot_82.txt b/100K/text/rot_82.txt index 32f076d6c9a308e7608a69adedcafc79f6f0d510..b1e276be5b6a1f349166f6a2eefa3a58c8fe8e19 100644 --- a/100K/text/rot_82.txt +++ b/100K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (27.40, -84.72, 17.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (9.09, -46.59, 8.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.57, 0.17) - Axis 2: (0.35, -0.22, 0.91) - Axis 3: (-0.48, 0.79, 0.38) + Axis 1: (-0.04, 0.27, 0.96) + Axis 2: (0.98, -0.16, 0.09) + Axis 3: (0.18, 0.95, -0.26) Rotation applied: x=52.8°, y=47.6°, z=-66.5°. diff --git a/100K/text/rot_83.txt b/100K/text/rot_83.txt index a5d3747dc0ba2adafb2311b49b30ebd83d3fcdce..911190ce015d021369faab25dd06d42db14dde2d 100644 --- a/100K/text/rot_83.txt +++ b/100K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-4.23, 43.82, -79.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-2.94, 18.03, -44.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.66, 0.73) - Axis 2: (0.79, 0.54, -0.30) - Axis 3: (0.59, -0.53, 0.61) + Axis 1: (-0.99, -0.09, -0.09) + Axis 2: (0.09, -1.00, -0.02) + Axis 3: (-0.08, -0.03, 1.00) Rotation applied: x=-165.7°, y=24.7°, z=165.2°. diff --git a/100K/text/rot_84.txt b/100K/text/rot_84.txt index fb91428c4c9914ccf47b4aa80163419b0350a1e9..f2e5cba485e00db4cd01e85d1b1650b583dd0bca 100644 --- a/100K/text/rot_84.txt +++ b/100K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-89.89, -12.07, 1.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-47.29, -7.54, -4.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, -0.06, 0.94) - Axis 2: (-0.59, 0.76, 0.27) - Axis 3: (0.73, 0.64, -0.23) + Axis 1: (0.06, -1.00, -0.04) + Axis 2: (-0.45, -0.06, 0.89) + Axis 3: (0.89, 0.03, 0.45) Rotation applied: x=138.1°, y=-4.6°, z=-113.6°. diff --git a/100K/text/rot_85.txt b/100K/text/rot_85.txt index 05f66f8b9f947d86f29f57089ba5394cd1ca380a..62b1c1ac5779d865fe9deb1ed90ba7b0ffdf3ced 100644 --- a/100K/text/rot_85.txt +++ b/100K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (67.88, 45.76, -39.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (36.06, 27.60, -15.97) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.89, -0.46) - Axis 2: (0.16, -0.46, 0.87) - Axis 3: (0.98, -0.00, -0.19) + Axis 1: (0.71, -0.41, 0.57) + Axis 2: (-0.42, 0.40, 0.82) + Axis 3: (-0.56, -0.82, 0.11) Rotation applied: x=-84.3°, y=-12.7°, z=-11.9°. diff --git a/100K/text/rot_86.txt b/100K/text/rot_86.txt index cd3cff1826bdb4d40220efbf7fc402ce5429184f..880beb50195dd082c97309a7f3ffce08a9c3290c 100644 --- a/100K/text/rot_86.txt +++ b/100K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-76.41, -13.78, -46.89) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-37.13, -8.54, -29.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, -0.04, 0.98) - Axis 2: (-0.64, 0.76, -0.11) - Axis 3: (0.73, 0.65, 0.19) + Axis 1: (0.07, -1.00, 0.02) + Axis 2: (0.86, 0.05, -0.51) + Axis 3: (0.51, 0.06, 0.86) Rotation applied: x=168.6°, y=7.2°, z=-112.1°. diff --git a/100K/text/rot_87.txt b/100K/text/rot_87.txt index 45b233893dcea43087167516b8994581f7febab0..c1707da2b89d859cef6bbf5d91732d82978ec117 100644 --- a/100K/text/rot_87.txt +++ b/100K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (33.17, -82.50, -17.93) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (14.59, -43.53, -14.48) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.56, 0.42, 0.71) - Axis 2: (0.21, 0.76, -0.62) - Axis 3: (0.80, -0.50, -0.34) + Axis 1: (-0.67, -0.33, 0.67) + Axis 2: (-0.74, 0.34, -0.58) + Axis 3: (0.04, 0.88, 0.47) Rotation applied: x=127.9°, y=35.5°, z=-8.5°. diff --git a/100K/text/rot_88.txt b/100K/text/rot_88.txt index 706cfc8b6166b5c4c3fa05550267a4991a66fe00..5360a6a14a25a09c17f51f5a7d763d5e68932ab3 100644 --- a/100K/text/rot_88.txt +++ b/100K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-21.90, -36.27, 80.21) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-6.29, -21.56, 42.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.75, -0.19) - Axis 2: (0.77, 0.64, -0.05) - Axis 3: (-0.08, 0.18, 0.98) + Axis 1: (-0.54, -0.65, -0.53) + Axis 2: (-0.83, 0.32, 0.45) + Axis 3: (0.12, -0.68, 0.72) Rotation applied: x=46.6°, y=-59.1°, z=58.6°. diff --git a/100K/text/rot_89.txt b/100K/text/rot_89.txt index a049a9f94fe3c8f436c246fabc7a2dfb8ea36a07..38866e4a3aa897ef578f2aca42b2a5d352013bbb 100644 --- a/100K/text/rot_89.txt +++ b/100K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (69.81, 33.11, -47.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (33.23, 21.27, -27.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, -0.52, 0.78) - Axis 2: (-0.49, 0.60, 0.63) - Axis 3: (0.79, 0.61, 0.04) + Axis 1: (0.09, 0.82, 0.56) + Axis 2: (0.92, -0.28, 0.27) + Axis 3: (0.38, 0.49, -0.78) Rotation applied: x=-166.9°, y=-17.6°, z=58.9°. diff --git a/100K/text/rot_9.txt b/100K/text/rot_9.txt index 45e2067f471c2195d4fb05b6432a0ab794537d60..de0f7d23c4f302878c8658ac33b3dc26998dc5f7 100644 --- a/100K/text/rot_9.txt +++ b/100K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (85.28, 3.91, 30.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (46.44, -2.18, 12.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.85, 0.26) - Axis 2: (-0.18, 0.19, -0.96) - Axis 3: (0.87, 0.50, -0.06) + Axis 1: (-0.35, -0.49, 0.80) + Axis 2: (0.25, 0.77, 0.58) + Axis 3: (0.90, -0.40, 0.15) Rotation applied: x=84.6°, y=28.9°, z=36.8°. diff --git a/100K/text/rot_90.txt b/100K/text/rot_90.txt index b28142f6ca9f723849b78b8c301fb08438956c3d..2d6dcc50d6d543649b27fe205a3bc1887c36ab29 100644 --- a/100K/text/rot_90.txt +++ b/100K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (1.12, 84.07, 34.05) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (5.54, 45.36, 15.12) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.36, 0.09) - Axis 2: (0.04, 0.12, 0.99) - Axis 3: (-0.37, 0.92, -0.10) + Axis 1: (0.30, -0.43, 0.85) + Axis 2: (0.83, -0.33, -0.46) + Axis 3: (0.48, 0.84, 0.26) Rotation applied: x=73.4°, y=31.7°, z=114.0°. diff --git a/100K/text/rot_91.txt b/100K/text/rot_91.txt index 99b64b90a69e12e686b084a9b2798798bb6dcc52..69b997778eda0afd62740fbb8ace9746ad0d3adc 100644 --- a/100K/text/rot_91.txt +++ b/100K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (71.86, -52.80, -16.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (35.75, -31.83, -5.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -0.68, 0.73) - Axis 2: (0.91, 0.34, 0.23) - Axis 3: (-0.40, 0.65, 0.65) + Axis 1: (0.50, 0.62, 0.60) + Axis 2: (0.60, 0.25, -0.76) + Axis 3: (0.63, -0.74, 0.25) Rotation applied: x=-28.3°, y=42.5°, z=-93.3°. diff --git a/100K/text/rot_92.txt b/100K/text/rot_92.txt index d50485f0f6ef313b1b022e3223bb67d5f855f832..942b30e88b08eac9aa8189ea1580c1c46b795d9f 100644 --- a/100K/text/rot_92.txt +++ b/100K/text/rot_92.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-57.94, 21.09, -66.53) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-28.88, 16.66, -34.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.99, 0.02) - Axis 2: (0.98, 0.16, -0.14) - Axis 3: (0.14, 0.00, 0.99) + Axis 1: (-0.71, -0.08, 0.70) + Axis 2: (0.42, 0.75, 0.51) + Axis 3: (-0.57, 0.65, -0.50) Rotation applied: x=-107.4°, y=71.7°, z=13.7°. diff --git a/100K/text/rot_93.txt b/100K/text/rot_93.txt index d0d131ac2297a23dae6390f8f5a49845d185ea4b..e009b76130f3a740e80bd1120a4bc84f9daf5fba 100644 --- a/100K/text/rot_93.txt +++ b/100K/text/rot_93.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (43.81, -78.51, -12.03) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (25.08, -39.46, -11.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.09, 0.97) - Axis 2: (0.53, 0.85, 0.04) - Axis 3: (0.82, -0.52, 0.24) + Axis 1: (-0.90, -0.38, -0.22) + Axis 2: (0.07, -0.62, 0.78) + Axis 3: (-0.43, 0.69, 0.58) Rotation applied: x=153.9°, y=-13.1°, z=-5.4°. diff --git a/100K/text/rot_94.txt b/100K/text/rot_94.txt index 07f92b3f15a6ab398ca2dd32b0a3ba715c75d761..e1c69b891807a0dbc158043c3f8acbf3f4c3dc1f 100644 --- a/100K/text/rot_94.txt +++ b/100K/text/rot_94.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (14.42, -3.87, -89.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (2.01, -0.82, -48.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.11, -0.46) - Axis 2: (-0.32, 0.86, 0.41) - Axis 3: (0.35, 0.50, -0.79) + Axis 1: (0.01, -0.99, 0.12) + Axis 2: (0.95, -0.03, -0.32) + Axis 3: (0.32, 0.12, 0.94) Rotation applied: x=-144.6°, y=32.3°, z=78.8°. diff --git a/100K/text/rot_95.txt b/100K/text/rot_95.txt index 62b963bee9794935f4a45dbdab4a761857973799..6d8ec95d9101fe09c8bb2b1ccf5314d7f98d155e 100644 --- a/100K/text/rot_95.txt +++ b/100K/text/rot_95.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (14.33, 88.88, -11.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (11.91, 45.66, -9.49) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.13, 0.38) - Axis 2: (0.25, 0.56, 0.79) - Axis 3: (-0.31, 0.82, -0.48) + Axis 1: (-0.43, 0.03, -0.90) + Axis 2: (-0.69, 0.63, 0.35) + Axis 3: (-0.58, -0.77, 0.24) Rotation applied: x=104.4°, y=51.4°, z=127.8°. diff --git a/100K/text/rot_96.txt b/100K/text/rot_96.txt index 4cc415bc061f6eac1288a975497b644b40d7593b..12e11944eb011d38a2910a1346faeb07df05fdd4 100644 --- a/100K/text/rot_96.txt +++ b/100K/text/rot_96.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (13.36, 67.84, 58.72) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (1.60, 37.56, 30.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.69, -0.15) - Axis 2: (0.71, 0.68, -0.19) - Axis 3: (0.03, 0.24, 0.97) + Axis 1: (-0.52, -0.43, 0.74) + Axis 2: (-0.82, 0.03, -0.56) + Axis 3: (-0.22, 0.90, 0.37) Rotation applied: x=99.7°, y=-72.6°, z=-165.3°. diff --git a/100K/text/rot_97.txt b/100K/text/rot_97.txt index 525a037695fd9569b22272e500211878cf064835..04cba88cb3f12c2f369e71671d94acc5e0c34438 100644 --- a/100K/text/rot_97.txt +++ b/100K/text/rot_97.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (77.88, 23.26, 40.27) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (38.53, 11.62, 26.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, 0.27, 0.94) - Axis 2: (0.39, 0.91, -0.17) - Axis 3: (0.90, -0.33, 0.28) + Axis 1: (-0.23, 0.94, -0.27) + Axis 2: (0.82, 0.04, -0.57) + Axis 3: (-0.52, -0.35, -0.78) Rotation applied: x=-24.1°, y=-19.7°, z=-47.5°. diff --git a/100K/text/rot_98.txt b/100K/text/rot_98.txt index e812913f92e04bef1fc1c2a8af73b3e05bbc16ed..a1c341e83b3f01536dd9d38248924036e9aff441 100644 --- a/100K/text/rot_98.txt +++ b/100K/text/rot_98.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (47.52, -24.42, -73.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (25.69, -18.19, -36.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.83, -0.22) - Axis 2: (0.85, 0.48, -0.21) - Axis 3: (0.07, 0.29, 0.95) + Axis 1: (0.75, 0.52, 0.41) + Axis 2: (0.00, -0.62, 0.79) + Axis 3: (-0.66, 0.59, 0.47) Rotation applied: x=-91.8°, y=49.7°, z=-132.0°. diff --git a/100K/text/rot_99.txt b/100K/text/rot_99.txt index 07276b3f000aacadba1464148f0eb3ce689d90eb..b8c4984c1111de5a56658b85f54ec090820cdfde 100644 --- a/100K/text/rot_99.txt +++ b/100K/text/rot_99.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5468.3 ų. -Its center of mass is located at (-38.89, -81.88, 3.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 990.0 Ų, leading to a sphericity of 1.516. -Asphericity β = 0.523, acylindricity γ = 0.282; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.23 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 177.9°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5203.6 ų. +Its center of mass is located at (-19.00, -43.60, 7.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 68 atoms are located on the surface, with 219 forming the interior. +The convex-hull surface area is 958.9 Ų, leading to a sphericity of 1.514. +Asphericity β = 0.429, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.8° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, -0.48, 0.80) - Axis 2: (-0.35, 0.73, 0.59) - Axis 3: (0.87, 0.48, -0.09) + Axis 1: (-0.81, 0.32, 0.49) + Axis 2: (0.58, 0.28, 0.77) + Axis 3: (-0.11, -0.91, 0.41) Rotation applied: x=-53.7°, y=-20.3°, z=-172.8°. diff --git a/150K/text/rot_0.txt b/150K/text/rot_0.txt index 118a50e7fb90c2b414fb878ce115d634c7025e86..b68bdfe9a31ae0c5b7fa5aeee46439969823d5ea 100644 --- a/150K/text/rot_0.txt +++ b/150K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (25.38, 25.37, 32.09) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, -0.44, 0.90) - Axis 2: (-0.42, 0.81, 0.41) - Axis 3: (0.91, 0.39, 0.16) + Axis 1: (-0.91, 0.30, 0.29) + Axis 2: (-0.21, -0.93, 0.32) + Axis 3: (0.36, 0.23, 0.90) Rotation applied: x=0°, y=0°, z=0°. diff --git a/150K/text/rot_1.txt b/150K/text/rot_1.txt index a3f126ea2d56eee33b733c77867d78fc67d58a92..9a92b4838d1f8959a10fd24af5f476f4353a293d 100644 --- a/150K/text/rot_1.txt +++ b/150K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (84.28, 32.02, 10.02) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (42.46, 22.26, 4.37) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, -0.93, 0.36) - Axis 2: (0.73, -0.23, -0.64) - Axis 3: (0.68, 0.28, 0.68) + Axis 1: (-0.09, 0.26, 0.96) + Axis 2: (0.74, -0.63, 0.24) + Axis 3: (0.67, 0.73, -0.14) Rotation applied: x=-168.2°, y=-60.9°, z=50.1°. diff --git a/150K/text/rot_10.txt b/150K/text/rot_10.txt index 19305b03eaab06467867162d5c117d65ab93f1b1..8a2cca824ac09e21ddb1621fc3586e344501f20d 100644 --- a/150K/text/rot_10.txt +++ b/150K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (2.73, 79.69, -43.24) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (5.46, 39.89, -26.39) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.02, 0.55) - Axis 2: (0.32, 0.83, 0.45) - Axis 3: (-0.45, 0.55, -0.70) + Axis 1: (-0.62, -0.25, -0.74) + Axis 2: (0.62, -0.73, -0.27) + Axis 3: (0.48, 0.63, -0.61) Rotation applied: x=141.6°, y=57.0°, z=163.7°. diff --git a/150K/text/rot_11.txt b/150K/text/rot_11.txt index f0c453ccd7dd73a75e3c52b14b5ea5fc933acab7..2ce182f47122598829df5cd8b5ae01e93c95c3c9 100644 --- a/150K/text/rot_11.txt +++ b/150K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (84.39, 31.31, -11.20) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (46.54, 11.12, -5.28) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.74, -0.31) - Axis 2: (-0.42, -0.62, -0.66) - Axis 3: (0.68, 0.27, -0.69) + Axis 1: (-0.08, 0.21, 0.97) + Axis 2: (0.14, 0.97, -0.20) + Axis 3: (0.99, -0.13, 0.10) Rotation applied: x=16.7°, y=62.9°, z=-5.0°. diff --git a/150K/text/rot_12.txt b/150K/text/rot_12.txt index 3caa6e0848a4192ac60f48cda6e30ebd8c6e81f2..f7f3fc6c62ecdf578b3f0c513ccdcb41db142c89 100644 --- a/150K/text/rot_12.txt +++ b/150K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-86.43, 17.01, -21.65) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-46.98, 3.56, -9.86) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.89, -0.05) - Axis 2: (0.28, -0.19, 0.94) - Axis 3: (0.85, -0.41, -0.33) + Axis 1: (-0.31, 0.22, 0.93) + Axis 2: (-0.26, 0.92, -0.30) + Axis 3: (0.91, 0.34, 0.23) Rotation applied: x=-121.5°, y=-44.2°, z=158.2°. diff --git a/150K/text/rot_13.txt b/150K/text/rot_13.txt index 5e7d6674bccde08c2834d637c2e363ce9febd271..1247368777b3f979fabe9c17f9bfe745c0ad1fc2 100644 --- a/150K/text/rot_13.txt +++ b/150K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-8.83, -77.08, 47.00) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-1.44, -43.38, 20.81) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, -0.73, -0.62) - Axis 2: (0.89, 0.45, -0.12) - Axis 3: (0.36, -0.52, 0.77) + Axis 1: (-0.87, -0.06, -0.49) + Axis 2: (-0.49, 0.01, 0.87) + Axis 3: (0.05, -1.00, 0.04) Rotation applied: x=119.8°, y=-39.5°, z=-23.2°. diff --git a/150K/text/rot_14.txt b/150K/text/rot_14.txt index ae0052e00424dea55d82e33d5d2fda6ba31bbd46..cb92286f9aaf6c035a9345db5d908be66e15aba3 100644 --- a/150K/text/rot_14.txt +++ b/150K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (69.24, 40.99, 41.88) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (33.93, 20.66, 27.19) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.19, 0.93) - Axis 2: (0.19, 0.97, -0.13) - Axis 3: (0.93, -0.14, 0.35) + Axis 1: (-0.50, 0.83, -0.24) + Axis 2: (0.78, 0.32, -0.54) + Axis 3: (0.37, 0.45, 0.81) Rotation applied: x=-24.5°, y=-23.3°, z=-35.1°. diff --git a/150K/text/rot_15.txt b/150K/text/rot_15.txt index 63a9994c6edde6f014b2e49f94c6410acade17fe..f8e3a5fcf58754a4eff3d064933bbb0b62093f45 100644 --- a/150K/text/rot_15.txt +++ b/150K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-52.96, -66.64, -31.35) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-24.07, -39.03, -14.64) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.82, 0.01) - Axis 2: (-0.18, -0.12, -0.98) - Axis 3: (0.80, 0.56, -0.21) + Axis 1: (-0.45, -0.21, 0.87) + Axis 2: (-0.89, 0.22, -0.41) + Axis 3: (0.11, 0.95, 0.28) Rotation applied: x=-118.1°, y=-37.0°, z=-142.6°. diff --git a/150K/text/rot_16.txt b/150K/text/rot_16.txt index b356d3fa60d121802bf6cd7a0f6bbae51d3f9fa5..c41ac9aabe0ac090f9bc412183a4e9f197e8ff22 100644 --- a/150K/text/rot_16.txt +++ b/150K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-62.19, -12.84, -64.77) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-32.18, -12.51, -33.54) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, -0.96, -0.27) - Axis 2: (-0.16, -0.28, 0.95) - Axis 3: (0.98, 0.04, 0.18) + Axis 1: (-0.78, -0.14, 0.61) + Axis 2: (-0.46, 0.79, -0.41) + Axis 3: (0.43, 0.60, 0.68) Rotation applied: x=-132.7°, y=-13.2°, z=-169.4°. diff --git a/150K/text/rot_17.txt b/150K/text/rot_17.txt index 36cb0a3316723939da9ebc2b30e19e99d07e9bf5..32c5c414b49ca22fbf14f3fe1076a3939019bce8 100644 --- a/150K/text/rot_17.txt +++ b/150K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (7.49, -76.02, 48.91) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (5.29, -36.91, 30.45) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, 0.27, 0.84) - Axis 2: (-0.71, 0.68, 0.19) - Axis 3: (0.52, 0.68, -0.51) + Axis 1: (-0.92, 0.03, 0.40) + Axis 2: (0.21, 0.88, 0.42) + Axis 3: (-0.34, 0.47, -0.81) Rotation applied: x=-23.2°, y=-34.5°, z=-156.5°. diff --git a/150K/text/rot_18.txt b/150K/text/rot_18.txt index ae5ced110db62429dcd8c336c98c4315d28bec0f..16ba44b22bc2f0ffd3402e9a41ed548e49590d47 100644 --- a/150K/text/rot_18.txt +++ b/150K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (20.64, 61.01, 63.87) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (9.97, 28.15, 37.76) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.39, 0.86) - Axis 2: (-0.57, 0.81, 0.16) - Axis 3: (0.76, 0.44, 0.48) + Axis 1: (-0.95, 0.27, -0.12) + Axis 2: (0.30, 0.92, -0.27) + Axis 3: (-0.03, 0.29, 0.96) Rotation applied: x=-4.1°, y=-23.3°, z=2.9°. diff --git a/150K/text/rot_19.txt b/150K/text/rot_19.txt index 490820ab7359d22f926fea61ad029c20fdcb277f..bbf7685c7f88d365d44f9b99a14f0f721d71e8fc 100644 --- a/150K/text/rot_19.txt +++ b/150K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-85.83, 29.33, -1.00) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-45.83, 13.86, 5.02) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.39, 0.81) - Axis 2: (0.70, 0.43, 0.57) - Axis 3: (0.58, -0.81, -0.09) + Axis 1: (-0.18, -0.90, -0.41) + Axis 2: (0.36, -0.44, 0.82) + Axis 3: (0.92, -0.00, -0.40) Rotation applied: x=-57.2°, y=-20.1°, z=104.9°. diff --git a/150K/text/rot_2.txt b/150K/text/rot_2.txt index 4b20cc16cb30354620de8b477f11c3a138f4c151..4f935aed10771fc84fdc0e1c7c3e1a5781059cc4 100644 --- a/150K/text/rot_2.txt +++ b/150K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (72.42, -23.93, 49.10) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (38.61, -7.17, 27.83) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.86, -0.27) - Axis 2: (-0.85, 0.30, 0.43) - Axis 3: (0.29, -0.42, 0.86) + Axis 1: (-0.49, -0.14, 0.86) + Axis 2: (-0.30, 0.96, -0.01) + Axis 3: (0.82, 0.26, 0.51) Rotation applied: x=-32.9°, y=-75.7°, z=-110.0°. diff --git a/150K/text/rot_20.txt b/150K/text/rot_20.txt index c5187be7fb6e14115c938a9f955713693df0e29b..d5d1c23f6dacbd5ff2043cc6f5b06ff3a7c87674 100644 --- a/150K/text/rot_20.txt +++ b/150K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-63.32, -2.07, 64.91) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-37.51, -1.07, 30.15) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.24, -0.45) - Axis 2: (-0.12, 0.76, 0.64) - Axis 3: (0.50, 0.60, -0.62) + Axis 1: (-0.16, -0.99, -0.02) + Axis 2: (0.28, -0.06, 0.96) + Axis 3: (0.95, -0.14, -0.28) Rotation applied: x=92.5°, y=-16.4°, z=-116.3°. diff --git a/150K/text/rot_21.txt b/150K/text/rot_21.txt index 140b74e70d4107663771ad29736e1b4366483478..b1a030109c39b9f7a57f16629cfdcceb6a8f6ca6 100644 --- a/150K/text/rot_21.txt +++ b/150K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (51.33, -34.84, 66.18) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (22.26, -19.96, 37.73) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.14, 0.77) - Axis 2: (0.58, 0.58, 0.57) - Axis 3: (0.53, -0.80, 0.27) + Axis 1: (0.02, 0.95, 0.32) + Axis 2: (1.00, 0.01, -0.09) + Axis 3: (-0.09, 0.32, -0.94) Rotation applied: x=13.2°, y=-1.6°, z=-77.4°. diff --git a/150K/text/rot_22.txt b/150K/text/rot_22.txt index 43a61360734e2efdebe7ebe26ab3b116152defe4..44dc5895862a4298352b18959d401044e7c0b67a 100644 --- a/150K/text/rot_22.txt +++ b/150K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (63.25, 61.27, 21.77) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (36.88, 30.02, 7.48) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.34, 0.41) - Axis 2: (0.44, 0.01, 0.90) - Axis 3: (-0.30, -0.94, 0.16) + Axis 1: (0.21, -0.65, 0.73) + Axis 2: (-0.21, 0.70, 0.68) + Axis 3: (0.96, 0.29, -0.01) Rotation applied: x=91.3°, y=32.0°, z=82.5°. diff --git a/150K/text/rot_23.txt b/150K/text/rot_23.txt index 989e7041670e9726f4f824dcd506821160250d48..b4d03b583536c438bdda5418919fb98a46b7fc3c 100644 --- a/150K/text/rot_23.txt +++ b/150K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-54.81, -72.28, -0.19) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-28.70, -38.19, -5.90) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.08, -0.94) - Axis 2: (-0.94, 0.05, 0.33) - Axis 3: (-0.02, -1.00, 0.10) + Axis 1: (-0.72, 0.69, 0.09) + Axis 2: (-0.28, -0.41, 0.87) + Axis 3: (0.64, 0.60, 0.49) Rotation applied: x=133.9°, y=4.3°, z=-68.5°. diff --git a/150K/text/rot_24.txt b/150K/text/rot_24.txt index 9e0c4d79bd3e8a678847c0a92070904e864b5e38..9bd12818613bd7f9ab877a94f6d59438c08f75e2 100644 --- a/150K/text/rot_24.txt +++ b/150K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-32.09, 21.13, 82.17) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-17.05, 5.51, 44.68) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.86, 0.38) - Axis 2: (-0.90, 0.42, 0.12) - Axis 3: (0.26, 0.30, 0.92) + Axis 1: (-0.88, 0.03, -0.48) + Axis 2: (-0.11, 0.96, 0.26) + Axis 3: (0.47, 0.28, -0.84) Rotation applied: x=27.8°, y=-52.3°, z=6.8°. diff --git a/150K/text/rot_25.txt b/150K/text/rot_25.txt index c6d1fa943561ab854d0b9a7b8ed321075176ef5a..91460de7d2d8ace47062c7ce46c19884bd942455 100644 --- a/150K/text/rot_25.txt +++ b/150K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-35.96, -33.22, 76.36) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-24.16, -17.66, 37.70) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.11, -0.10) - Axis 2: (-0.03, 0.53, 0.84) - Axis 3: (0.14, 0.84, -0.53) + Axis 1: (-0.02, 0.96, 0.27) + Axis 2: (-0.59, 0.20, -0.78) + Axis 3: (0.80, 0.18, -0.57) Rotation applied: x=69.8°, y=-6.9°, z=-98.3°. diff --git a/150K/text/rot_26.txt b/150K/text/rot_26.txt index 98029ad74cde253959c272e2be6b378991215fc3..e3316deb3d9c67dc8831993412dc18542d86626e 100644 --- a/150K/text/rot_26.txt +++ b/150K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (73.11, -53.65, -2.24) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (37.03, -30.07, -6.48) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, -0.63, -0.76) - Axis 2: (0.10, -0.77, 0.62) - Axis 3: (0.98, -0.02, -0.19) + Axis 1: (-0.59, -0.63, 0.51) + Axis 2: (-0.65, -0.02, -0.76) + Axis 3: (-0.48, 0.78, 0.40) Rotation applied: x=120.6°, y=26.8°, z=19.1°. diff --git a/150K/text/rot_27.txt b/150K/text/rot_27.txt index fea76f531a1864c78f2153c66ac6cc9ec8900588..2173ed4b00468ef1e9f92e965d3c2055df169428 100644 --- a/150K/text/rot_27.txt +++ b/150K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (27.48, 85.94, -9.29) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (10.23, 46.22, -8.72) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.34, -0.83) - Axis 2: (0.89, 0.23, -0.39) - Axis 3: (-0.06, 0.91, 0.40) + Axis 1: (-0.65, 0.40, 0.64) + Axis 2: (0.76, 0.34, 0.56) + Axis 3: (-0.01, -0.85, 0.53) Rotation applied: x=166.3°, y=-30.7°, z=120.4°. diff --git a/150K/text/rot_28.txt b/150K/text/rot_28.txt index d34d7684471604cc8b37db3378002d4bbdef5148..f72fc9c80e9b1242cd8e78a697183be078c8253e 100644 --- a/150K/text/rot_28.txt +++ b/150K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-0.59, -63.89, 64.39) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-6.06, -33.13, 34.40) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.07, 0.44) - Axis 2: (0.44, 0.14, 0.88) - Axis 3: (-0.00, -0.99, 0.16) + Axis 1: (-0.24, -0.76, -0.60) + Axis 2: (-0.85, 0.46, -0.24) + Axis 3: (-0.46, -0.45, 0.76) Rotation applied: x=36.6°, y=12.6°, z=-102.5°. diff --git a/150K/text/rot_29.txt b/150K/text/rot_29.txt index ccb62a0ef409806103283680c2f767d374f1fae7..1478832a1f5df1bd1d72d140cdd6fb2a8f544b93 100644 --- a/150K/text/rot_29.txt +++ b/150K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-88.57, 0.22, -19.58) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-45.51, -2.12, -15.54) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, 0.13, 0.99) - Axis 2: (-0.52, 0.85, -0.08) - Axis 3: (0.85, 0.51, -0.12) + Axis 1: (0.17, 0.96, -0.23) + Axis 2: (0.66, -0.29, -0.69) + Axis 3: (0.73, 0.03, 0.68) Rotation applied: x=155.2°, y=-6.5°, z=-124.1°. diff --git a/150K/text/rot_3.txt b/150K/text/rot_3.txt index 5a5083db4752f4402ca8e9075796c09d0564ba8c..83073a5b5cd3bf0156372980129a9fbf9c84b83b 100644 --- a/150K/text/rot_3.txt +++ b/150K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-4.64, 52.91, 73.53) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-3.24, 32.51, 35.35) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, -0.94, 0.34) - Axis 2: (0.79, 0.13, 0.61) - Axis 3: (-0.61, 0.33, 0.72) + Axis 1: (-1.00, 0.03, 0.06) + Axis 2: (0.04, -0.41, 0.91) + Axis 3: (0.05, 0.91, 0.41) Rotation applied: x=85.9°, y=-23.1°, z=163.2°. diff --git a/150K/text/rot_30.txt b/150K/text/rot_30.txt index fafae826c67dc7a421ca9bff206861ce2a8a3ca3..fd420070bf1105dd605d4d171c73f1ca7f5ee4a9 100644 --- a/150K/text/rot_30.txt +++ b/150K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (17.15, -68.81, 56.56) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (14.50, -34.40, 30.39) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.05, -0.07) - Axis 2: (0.02, 0.95, 0.31) - Axis 3: (0.08, 0.30, -0.95) + Axis 1: (-0.14, 0.51, 0.85) + Axis 2: (0.74, 0.62, -0.26) + Axis 3: (0.66, -0.59, 0.46) Rotation applied: x=43.2°, y=-82.6°, z=107.5°. diff --git a/150K/text/rot_31.txt b/150K/text/rot_31.txt index 229562d8c79ec50bd971d1532f7fbbb711d8cc60..e2aa4fd0dbd6512ccea6b369bba5f83f35c1cd59 100644 --- a/150K/text/rot_31.txt +++ b/150K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (51.95, 59.94, -44.01) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (22.99, 32.71, -26.81) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.18, -0.86) - Axis 2: (0.82, -0.28, -0.50) - Axis 3: (0.33, 0.94, 0.01) + Axis 1: (-0.34, 0.82, 0.47) + Axis 2: (0.92, 0.19, 0.33) + Axis 3: (-0.18, -0.55, 0.82) Rotation applied: x=-178.8°, y=-11.7°, z=93.0°. diff --git a/150K/text/rot_32.txt b/150K/text/rot_32.txt index eca96a5147d7fbef0b21f618694e7c72192b9c88..e328dc146ab0896ff168d77c33f6f83596b48b96 100644 --- a/150K/text/rot_32.txt +++ b/150K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-34.25, 77.37, -32.69) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-23.22, 39.42, -14.97) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.10, 0.05) - Axis 2: (0.07, -0.17, 0.98) - Axis 3: (-0.09, 0.98, 0.18) + Axis 1: (0.09, 0.53, 0.84) + Axis 2: (0.60, 0.65, -0.47) + Axis 3: (0.79, -0.55, 0.26) Rotation applied: x=-113.5°, y=-35.0°, z=95.6°. diff --git a/150K/text/rot_33.txt b/150K/text/rot_33.txt index 2643440f50d1c41990def0a41505b220cb96adc6..260f1afaf8dfe114b0dd54f071b94609c1ef69a6 100644 --- a/150K/text/rot_33.txt +++ b/150K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-73.97, -52.16, -6.01) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-41.38, -24.57, 1.24) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.15, 0.85) - Axis 2: (-0.03, 0.98, -0.19) - Axis 3: (0.86, 0.12, 0.49) + Axis 1: (-0.54, 0.63, -0.55) + Axis 2: (-0.06, -0.69, -0.72) + Axis 3: (0.84, 0.36, -0.41) Rotation applied: x=-28.2°, y=30.3°, z=159.4°. diff --git a/150K/text/rot_34.txt b/150K/text/rot_34.txt index c2ebbbbf1346868ee0c53290e0fcead2f40b478e..0c9f925b8838abbb1bb37a8ec642ab3c989f4e5e 100644 --- a/150K/text/rot_34.txt +++ b/150K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (27.68, -32.87, -79.89) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (12.42, -12.65, -44.76) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.54, -0.69) - Axis 2: (-0.38, -0.84, -0.39) - Axis 3: (0.79, -0.08, -0.61) + Axis 1: (-0.85, -0.52, 0.05) + Axis 2: (-0.52, 0.85, 0.03) + Axis 3: (0.06, 0.00, 1.00) Rotation applied: x=-164.7°, y=24.3°, z=18.8°. diff --git a/150K/text/rot_35.txt b/150K/text/rot_35.txt index 24d6a0bd1007e10eceecd7591e8d426d224ca7cc..d43e7f147a4893a5ad019560908a6c7888aac67d 100644 --- a/150K/text/rot_35.txt +++ b/150K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-43.75, 5.88, 79.24) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-19.91, 7.77, 43.13) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.62, 0.56) - Axis 2: (-0.08, 0.71, -0.70) - Axis 3: (0.83, -0.33, -0.44) + Axis 1: (-0.67, 0.69, -0.29) + Axis 2: (0.74, 0.64, -0.20) + Axis 3: (-0.04, 0.35, 0.94) Rotation applied: x=29.5°, y=-6.8°, z=141.6°. diff --git a/150K/text/rot_36.txt b/150K/text/rot_36.txt index a332a3248246bc9b658eb979152df5d01a15e564..6df286547f69fdcec231b067a73b04c9c2a27832 100644 --- a/150K/text/rot_36.txt +++ b/150K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-30.61, 62.23, -58.47) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-19.01, 35.40, -26.51) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.46, 0.47) - Axis 2: (0.62, 0.24, 0.75) - Axis 3: (-0.23, -0.85, 0.47) + Axis 1: (-0.69, -0.70, -0.20) + Axis 2: (-0.30, 0.02, 0.95) + Axis 3: (-0.66, 0.72, -0.23) Rotation applied: x=-87.9°, y=5.6°, z=63.0°. diff --git a/150K/text/rot_37.txt b/150K/text/rot_37.txt index 81dc9d9e87a64858f3c0fd1d656e76c64e964189..f7f49bc03cc94dd6df52a9a5fa4889c321414d24 100644 --- a/150K/text/rot_37.txt +++ b/150K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (46.93, -44.25, -63.77) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (26.31, -18.25, -35.94) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.68, 0.71) - Axis 2: (0.45, 0.58, 0.68) - Axis 3: (0.87, -0.45, -0.19) + Axis 1: (-0.89, -0.07, -0.44) + Axis 2: (0.06, -1.00, 0.03) + Axis 3: (-0.45, 0.00, 0.89) Rotation applied: x=-161.9°, y=-5.1°, z=-8.5°. diff --git a/150K/text/rot_38.txt b/150K/text/rot_38.txt index bd3296dfa8a5a2ebd130bc257e32f299a1647b4a..78f000e52204671991eb95fc568aad56c597085e 100644 --- a/150K/text/rot_38.txt +++ b/150K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-30.11, -5.43, -85.39) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-14.77, 2.78, -45.73) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, 0.94, -0.29) - Axis 2: (0.96, 0.21, 0.21) - Axis 3: (0.26, -0.25, -0.93) + Axis 1: (-0.90, 0.10, 0.43) + Axis 2: (0.28, 0.89, 0.37) + Axis 3: (-0.34, 0.45, -0.82) Rotation applied: x=-141.6°, y=50.0°, z=-10.4°. diff --git a/150K/text/rot_39.txt b/150K/text/rot_39.txt index 129ffdfc953a8838106b93491a596985b4232785..c85a55b7f68cf77c3bdcb90dbf50c341e91b9a52 100644 --- a/150K/text/rot_39.txt +++ b/150K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (50.13, 56.86, 49.82) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (26.57, 33.70, 21.82) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, -0.66, 0.65) - Axis 2: (-0.92, 0.24, -0.30) - Axis 3: (-0.04, 0.71, 0.70) + Axis 1: (-0.75, 0.58, 0.30) + Axis 2: (0.21, -0.23, 0.95) + Axis 3: (0.62, 0.78, 0.05) Rotation applied: x=113.2°, y=-29.6°, z=118.7°. diff --git a/150K/text/rot_4.txt b/150K/text/rot_4.txt index b1d9f330eae547d8d151eb2e024eacd6bde25021..9a54208353890757d3dc3e7ce41c47395ecc91a8 100644 --- a/150K/text/rot_4.txt +++ b/150K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-38.43, -62.72, -53.08) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-18.68, -37.18, -24.21) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, -0.88, 0.33) - Axis 2: (-0.35, 0.20, 0.92) - Axis 3: (0.87, 0.43, 0.24) + Axis 1: (-0.87, -0.05, 0.49) + Axis 2: (0.49, -0.28, 0.83) + Axis 3: (-0.10, -0.96, -0.27) Rotation applied: x=-97.3°, y=-10.3°, z=-160.1°. diff --git a/150K/text/rot_40.txt b/150K/text/rot_40.txt index a82783bdd4842eba7eb12117a9766844fc69fba4..84a2c24725534ccac860d6639f348b5d220207fc 100644 --- a/150K/text/rot_40.txt +++ b/150K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-70.01, -41.97, -39.57) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-38.41, -24.38, -15.73) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, 0.69, -0.66) - Axis 2: (0.13, -0.72, -0.68) - Axis 3: (0.94, -0.12, 0.31) + Axis 1: (-0.69, 0.68, 0.24) + Axis 2: (0.18, -0.15, 0.97) + Axis 3: (0.70, 0.72, -0.02) Rotation applied: x=-75.0°, y=-1.1°, z=156.8°. diff --git a/150K/text/rot_41.txt b/150K/text/rot_41.txt index cd7326d10c3bb067363d4cf141af94cf7d8e82ae..fdf341b067f0cd757104891172be12deefcaed1e 100644 --- a/150K/text/rot_41.txt +++ b/150K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-69.47, -48.84, 31.90) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-33.64, -30.61, 15.78) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.94, 0.30) - Axis 2: (0.89, 0.02, 0.46) - Axis 3: (0.43, 0.34, -0.84) + Axis 1: (0.36, -0.12, 0.93) + Axis 2: (0.80, -0.47, -0.37) + Axis 3: (-0.48, -0.88, 0.07) Rotation applied: x=165.7°, y=-70.7°, z=-92.0°. diff --git a/150K/text/rot_42.txt b/150K/text/rot_42.txt index f589d0f7c5be450ca8bd9b3c1b5d2d2c14acd9b1..a37a2c16de679475e0df3b7bb3c36f3da866114c 100644 --- a/150K/text/rot_42.txt +++ b/150K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-87.31, -14.92, 19.57) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-47.22, -2.34, 9.05) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.91, -0.09) - Axis 2: (-0.30, -0.23, 0.93) - Axis 3: (0.86, 0.36, 0.37) + Axis 1: (0.31, 0.15, 0.94) + Axis 2: (0.30, 0.92, -0.25) + Axis 3: (0.90, -0.36, -0.24) Rotation applied: x=54.7°, y=46.0°, z=-163.1°. diff --git a/150K/text/rot_43.txt b/150K/text/rot_43.txt index 7848b0af6017015ccd5e089a2d9cd27e2d5bcc9c..cb9db081578d167a636bca657bbdf527474bc981 100644 --- a/150K/text/rot_43.txt +++ b/150K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-69.06, 16.00, 56.60) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-35.31, 3.42, 32.54) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.87, -0.45) - Axis 2: (0.95, -0.04, 0.32) - Axis 3: (0.26, -0.49, -0.83) + Axis 1: (-0.55, -0.38, -0.75) + Axis 2: (0.51, -0.86, 0.07) + Axis 3: (0.67, 0.34, -0.66) Rotation applied: x=-18.5°, y=-64.5°, z=69.3°. diff --git a/150K/text/rot_44.txt b/150K/text/rot_44.txt index 724672cf12bdf757edaf2b270b1b19439d7a718a..a3315ec9fe7b7f4a11a77d88ed750535d5912f2e 100644 --- a/150K/text/rot_44.txt +++ b/150K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-27.15, -23.37, -83.34) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-19.82, -11.48, -42.34) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.17, 0.08) - Axis 2: (-0.13, 0.92, 0.36) - Axis 3: (-0.13, 0.34, -0.93) + Axis 1: (0.09, -0.93, 0.36) + Axis 2: (-0.68, 0.20, 0.70) + Axis 3: (0.73, 0.31, 0.62) Rotation applied: x=-108.7°, y=43.9°, z=106.2°. diff --git a/150K/text/rot_45.txt b/150K/text/rot_45.txt index ff456fae5fb3751bae3d835bd9e49d5a498d8456..8d825620c59f3358d038010e9b0389cf15b8f6da 100644 --- a/150K/text/rot_45.txt +++ b/150K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (29.82, 5.83, 85.47) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (17.96, 8.29, 43.88) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.75, -0.00) - Axis 2: (-0.70, 0.62, -0.36) - Axis 3: (-0.27, 0.23, 0.93) + Axis 1: (-0.76, 0.54, 0.35) + Axis 2: (-0.22, -0.73, 0.65) + Axis 3: (0.61, 0.42, 0.67) Rotation applied: x=65.0°, y=-44.3°, z=136.6°. diff --git a/150K/text/rot_46.txt b/150K/text/rot_46.txt index 0020fa6e634d16be5bdb49d49c224061d86415ae..e765317f6f7ac7820433f83456a9ca7e8f2856ad 100644 --- a/150K/text/rot_46.txt +++ b/150K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (11.32, -51.05, -74.12) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (9.70, -23.00, -41.16) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.59, 0.67) - Axis 2: (-0.75, -0.16, -0.65) - Axis 3: (-0.49, 0.79, 0.37) + Axis 1: (-0.84, 0.46, -0.30) + Axis 2: (0.46, 0.89, 0.07) + Axis 3: (-0.30, 0.08, 0.95) Rotation applied: x=-158.3°, y=4.7°, z=-39.2°. diff --git a/150K/text/rot_47.txt b/150K/text/rot_47.txt index 08d769b9f37ecf1d4227102996bb68f6b7fcd7c8..26608e25f213d6b6223f06cbcec389fe0e0d3eb5 100644 --- a/150K/text/rot_47.txt +++ b/150K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-50.73, -54.54, 51.77) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-22.95, -28.11, 31.63) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.26, -0.77) - Axis 2: (-0.13, -0.97, -0.22) - Axis 3: (0.80, 0.03, -0.60) + Axis 1: (-0.49, 0.72, 0.49) + Axis 2: (0.87, 0.35, 0.35) + Axis 3: (-0.09, -0.59, 0.80) Rotation applied: x=-22.6°, y=-41.0°, z=150.5°. diff --git a/150K/text/rot_48.txt b/150K/text/rot_48.txt index c89844664b6508070dd3ad7f84f863bef9110ecf..83f4ab2c5f9cb6412046cbbf5a1ad3acd306edcb 100644 --- a/150K/text/rot_48.txt +++ b/150K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (11.73, 5.91, 89.75) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (11.89, 3.75, 46.50) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.13, -0.15) - Axis 2: (0.19, 0.77, -0.61) - Axis 3: (-0.04, 0.63, 0.78) + Axis 1: (0.02, 1.00, 0.05) + Axis 2: (0.80, 0.01, -0.60) + Axis 3: (-0.60, 0.05, -0.80) Rotation applied: x=54.7°, y=-27.2°, z=85.5°. diff --git a/150K/text/rot_49.txt b/150K/text/rot_49.txt index 4bdf13e6ff58ae179f7fc0f7765bec26de61636c..d524a3a6687798148978f5f494e1ac390ce1aeba 100644 --- a/150K/text/rot_49.txt +++ b/150K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (40.10, 73.36, 35.19) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (26.04, 37.27, 15.80) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.14, 0.14) - Axis 2: (0.15, 0.10, 0.98) - Axis 3: (0.12, 0.99, -0.11) + Axis 1: (0.13, -0.60, 0.79) + Axis 2: (-0.53, 0.63, 0.56) + Axis 3: (0.84, 0.50, 0.23) Rotation applied: x=72.3°, y=31.3°, z=85.2°. diff --git a/150K/text/rot_5.txt b/150K/text/rot_5.txt index 147f1e5ab879c9f791b45c4f6d7c9bdabc9039b6..d8c0a0388cad2c4477d9636c2f110cbd051db639 100644 --- a/150K/text/rot_5.txt +++ b/150K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (85.16, -30.71, -5.83) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (42.96, -21.59, -2.25) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.93, 0.36) - Axis 2: (0.69, 0.24, 0.68) - Axis 3: (0.72, -0.27, -0.64) + Axis 1: (0.04, 0.26, 0.96) + Axis 2: (0.74, 0.64, -0.20) + Axis 3: (-0.67, 0.72, -0.17) Rotation applied: x=16.0°, y=59.0°, z=-45.5°. diff --git a/150K/text/rot_50.txt b/150K/text/rot_50.txt index 9edf53d17516f1e5648fa5a6c0e1985a5669a1b2..d35a8d1e15ea8c255d14a1c9e17df2cddaaee1b2 100644 --- a/150K/text/rot_50.txt +++ b/150K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-57.96, 66.12, -22.30) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-34.95, 31.63, -9.77) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.42, 0.03) - Axis 2: (0.15, -0.27, 0.95) - Axis 3: (-0.39, 0.87, 0.31) + Axis 1: (-0.06, 0.42, 0.91) + Axis 2: (0.35, 0.86, -0.37) + Axis 3: (0.93, -0.30, 0.19) Rotation applied: x=-115.5°, y=-42.7°, z=115.4°. diff --git a/150K/text/rot_51.txt b/150K/text/rot_51.txt index e0eeee99276f27506c808632daae90fde6f1f9e7..0a6f17334b45bffb03b8b0c6cdd80afa7ae09bf7 100644 --- a/150K/text/rot_51.txt +++ b/150K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (42.58, 49.35, 63.09) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (23.61, 21.17, 36.22) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.61, 0.79) - Axis 2: (-0.49, 0.66, 0.57) - Axis 3: (0.87, 0.44, 0.23) + Axis 1: (-0.93, 0.14, 0.35) + Axis 2: (-0.10, -0.99, 0.13) + Axis 3: (0.36, 0.08, 0.93) Rotation applied: x=11.5°, y=0.7°, z=6.3°. diff --git a/150K/text/rot_52.txt b/150K/text/rot_52.txt index 05033874874d1660822a6130a1a796b15dafe948..9793192d437da80f03714d878fa80a9951c8e467 100644 --- a/150K/text/rot_52.txt +++ b/150K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (51.42, -73.77, -11.94) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (23.84, -40.39, -10.85) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, 0.59, 0.62) - Axis 2: (-0.03, 0.74, -0.68) - Axis 3: (0.85, -0.33, -0.40) + Axis 1: (-0.59, -0.38, 0.71) + Axis 2: (-0.80, 0.15, -0.59) + Axis 3: (-0.12, 0.91, 0.39) Rotation applied: x=117.0°, y=41.6°, z=-0.7°. diff --git a/150K/text/rot_53.txt b/150K/text/rot_53.txt index c0bd6b796ceb3bc81d7f7bd86b4926f2b65f3aba..0ee198fe8b3b125c531b412e1c15ea278b7fc241 100644 --- a/150K/text/rot_53.txt +++ b/150K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-55.70, -50.36, -50.89) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-25.15, -27.17, -30.76) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.05, 0.90) - Axis 2: (0.83, -0.38, 0.41) - Axis 3: (-0.37, -0.92, -0.13) + Axis 1: (-0.33, 0.89, -0.31) + Axis 2: (0.92, 0.22, -0.34) + Axis 3: (0.23, 0.40, 0.89) Rotation applied: x=179.2°, y=-2.1°, z=-88.5°. diff --git a/150K/text/rot_54.txt b/150K/text/rot_54.txt index c88bf92625df77038e701ab63fb76a6c565604bb..9d528908cccc5a885fbb5a91491dfd129c3fbfc4 100644 --- a/150K/text/rot_54.txt +++ b/150K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (46.98, 34.86, 69.32) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (26.44, 22.78, 33.16) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.68, 0.40) - Axis 2: (-0.79, 0.47, -0.39) - Axis 3: (-0.08, 0.56, 0.83) + Axis 1: (-0.70, 0.65, 0.30) + Axis 2: (-0.04, -0.44, 0.89) + Axis 3: (0.72, 0.61, 0.33) Rotation applied: x=94.6°, y=-35.1°, z=118.0°. diff --git a/150K/text/rot_55.txt b/150K/text/rot_55.txt index 8e0eed682dabe6a58bd8a14d316ca7114ef24f36..82df422103e722183a4505f51e86610f3e466942 100644 --- a/150K/text/rot_55.txt +++ b/150K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (83.04, 32.56, 16.53) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (41.43, 22.20, 10.38) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, -0.99, -0.08) - Axis 2: (-0.67, -0.14, 0.73) - Axis 3: (0.74, 0.03, 0.68) + Axis 1: (0.00, -0.18, 0.98) + Axis 2: (0.80, -0.60, -0.11) + Axis 3: (0.61, 0.78, 0.14) Rotation applied: x=-107.4°, y=-67.3°, z=-1.2°. diff --git a/150K/text/rot_56.txt b/150K/text/rot_56.txt index 03bdc553e2d16820a34b89cb6430e2f708651acb..f9ce5d2eb937fa28ce73008fc76c5d0fbafcbac8 100644 --- a/150K/text/rot_56.txt +++ b/150K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (75.60, 44.26, 23.52) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (42.76, 18.31, 12.38) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.71, -0.31) - Axis 2: (-0.09, -0.46, -0.88) - Axis 3: (0.76, 0.54, -0.36) + Axis 1: (0.38, 0.08, -0.92) + Axis 2: (0.02, -1.00, -0.08) + Axis 3: (0.93, -0.02, 0.38) Rotation applied: x=37.2°, y=43.3°, z=22.2°. diff --git a/150K/text/rot_57.txt b/150K/text/rot_57.txt index ba4cbb494a858c5b0dd76304f25a50ec730dd514..2ad0f510b602add3e61f606c5718031fc41addbe 100644 --- a/150K/text/rot_57.txt +++ b/150K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-80.69, 1.50, 41.42) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-39.92, 2.24, 26.80) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, -0.00, 0.98) - Axis 2: (0.55, 0.83, -0.11) - Axis 3: (0.81, -0.56, -0.17) + Axis 1: (-0.15, 0.99, -0.07) + Axis 2: (0.83, 0.16, 0.53) + Axis 3: (0.54, 0.02, -0.84) Rotation applied: x=-16.3°, y=-7.5°, z=120.3°. diff --git a/150K/text/rot_58.txt b/150K/text/rot_58.txt index 7ff4d20a1148aade30757eecdc2263d0d8a10378..f2640a26619891494270362602bb57d419adfe4c 100644 --- a/150K/text/rot_58.txt +++ b/150K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-81.96, 35.81, 15.10) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-43.81, 19.83, 2.27) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, -0.48, 0.84) - Axis 2: (-0.12, 0.85, 0.52) - Axis 3: (0.96, 0.22, -0.15) + Axis 1: (0.53, 0.82, 0.21) + Axis 2: (0.37, -0.01, -0.93) + Axis 3: (0.76, -0.57, 0.31) Rotation applied: x=121.3°, y=6.2°, z=-146.8°. diff --git a/150K/text/rot_6.txt b/150K/text/rot_6.txt index 591c6a2f9b6a082ec4ef7dc2da55d78530c52f3d..afe85b3b0e6d16341c7561ca1767e44d730bfb56 100644 --- a/150K/text/rot_6.txt +++ b/150K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (74.98, 43.12, -27.32) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (37.64, 22.48, -19.88) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, 0.13, 0.99) - Axis 2: (0.91, -0.41, 0.09) - Axis 3: (0.42, 0.90, -0.10) + Axis 1: (-0.40, 0.92, -0.03) + Axis 2: (-0.66, -0.31, -0.68) + Axis 3: (0.63, 0.25, -0.73) Rotation applied: x=151.6°, y=8.9°, z=89.8°. diff --git a/150K/text/rot_7.txt b/150K/text/rot_7.txt index 56f8fe38984c0f3681b8debfc34d543d8d93dc98..6f031a7a6bfd2befa2c59745a7f68e237e635582 100644 --- a/150K/text/rot_7.txt +++ b/150K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-9.31, -85.08, 30.03) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-3.27, -46.83, 10.63) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.00, 0.57, 0.82) - Axis 2: (0.89, 0.37, -0.26) - Axis 3: (-0.45, 0.73, -0.51) + Axis 1: (-0.96, 0.15, -0.22) + Axis 2: (0.25, 0.16, -0.96) + Axis 3: (0.11, 0.98, 0.19) Rotation applied: x=125.1°, y=-19.4°, z=-33.6°. diff --git a/150K/text/rot_8.txt b/150K/text/rot_8.txt index 85cad8b8ac2f7e988b97705bed3211a3e5fd18fb..61bcaf0ac7ac8a21f815f3b150bd534045b55397 100644 --- a/150K/text/rot_8.txt +++ b/150K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-67.90, 57.65, -17.13) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-37.23, 30.32, -3.41) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.03, 0.81) - Axis 2: (-0.78, -0.26, -0.57) - Axis 3: (-0.22, 0.97, -0.13) + Axis 1: (-0.49, -0.83, -0.26) + Axis 2: (0.12, -0.36, 0.93) + Axis 3: (0.87, -0.42, -0.28) Rotation applied: x=-61.7°, y=-8.3°, z=83.8°. diff --git a/150K/text/rot_9.txt b/150K/text/rot_9.txt index ad1e463b5e15aee2ba9ab300dac208fd3b367e8a..78ff452d9c65a463d2af9cc62e0aac5a02c2b611 100644 --- a/150K/text/rot_9.txt +++ b/150K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.4 Å in y, and 18.4 Å in z, enclosing a volume of 5509.3 ų. -Its center of mass is located at (-36.58, 60.88, -56.43) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 991.5 Ų, leading to a sphericity of 1.521. -Asphericity β = 0.557, acylindricity γ = 0.341; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.24 Å (mean 9.71 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.80 to 2.33 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.7° to 178.3°. +The nanoparticle spans about 17.1 Å in x, 17.2 Å in y, and 17.7 Å in z, enclosing a volume of 5229.0 ų. +Its center of mass is located at (-23.67, 32.85, -26.03) Å. +The radius of gyration is 7.16 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 67 atoms are located on the surface, with 220 forming the interior. +The convex-hull surface area is 960.6 Ų, leading to a sphericity of 1.517. +Asphericity β = 0.503, acylindricity γ = 0.298; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.99 Å (mean 9.53 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.30 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.7° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.13, 0.31) - Axis 2: (0.34, 0.26, 0.91) - Axis 3: (-0.03, -0.96, 0.28) + Axis 1: (0.36, 0.81, 0.45) + Axis 2: (0.48, 0.25, -0.84) + Axis 3: (0.80, -0.53, 0.30) Rotation applied: x=-98.0°, y=-7.5°, z=81.5°. diff --git a/200K/text/rot_0.txt b/200K/text/rot_0.txt index a9922089a5233115e20f6c2937887d21ade422d5..a984f5f9a5c78596d84bd1ccba5b66df4c668a7a 100644 --- a/200K/text/rot_0.txt +++ b/200K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (25.38, 25.37, 32.08) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.51, 0.86) - Axis 2: (-0.38, 0.79, 0.49) - Axis 3: (0.92, 0.36, 0.15) + Axis 1: (-0.92, 0.25, 0.31) + Axis 2: (-0.18, -0.96, 0.23) + Axis 3: (0.35, 0.16, 0.92) Rotation applied: x=0°, y=0°, z=0°. diff --git a/200K/text/rot_1.txt b/200K/text/rot_1.txt index cda8824931c67995fa204752ce7baf9ef224b2fb..ecbd08398d799553b36db7a3885747f5480e2d42 100644 --- a/200K/text/rot_1.txt +++ b/200K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-76.36, -36.81, 32.29) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-43.02, -17.84, 12.17) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.33, -0.64) - Axis 2: (-0.53, 0.36, 0.77) - Axis 3: (-0.49, -0.87, 0.07) + Axis 1: (0.08, -0.90, -0.42) + Axis 2: (-0.06, -0.43, 0.90) + Axis 3: (0.99, 0.05, 0.09) Rotation applied: x=99.9°, y=15.1°, z=-106.9°. diff --git a/200K/text/rot_10.txt b/200K/text/rot_10.txt index 2132561aeb56e4768b4848c634db63bd98b6cf32..32722d6c6ed3d574352652211e223772ce684d60 100644 --- a/200K/text/rot_10.txt +++ b/200K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (61.75, 15.00, -64.73) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (33.26, 2.19, -34.73) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.90, 0.13) - Axis 2: (0.91, 0.39, 0.15) - Axis 3: (-0.09, -0.18, 0.98) + Axis 1: (-0.61, -0.06, -0.79) + Axis 2: (-0.28, -0.92, 0.29) + Axis 3: (-0.74, 0.40, 0.54) Rotation applied: x=-138.9°, y=75.6°, z=-172.9°. diff --git a/200K/text/rot_11.txt b/200K/text/rot_11.txt index 6ba153924e6e02d2eba217d67fb211837419732f..b05cb4878e84d4e090d4b967e7edbb9568b2de66 100644 --- a/200K/text/rot_11.txt +++ b/200K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (66.60, 61.48, -3.48) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (35.38, 31.75, -7.59) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, 0.10, 0.94) - Axis 2: (0.93, -0.14, 0.35) - Axis 3: (-0.16, -0.99, 0.04) + Axis 1: (-0.56, 0.81, -0.19) + Axis 2: (0.38, 0.45, 0.81) + Axis 3: (0.74, 0.38, -0.55) Rotation applied: x=131.2°, y=12.8°, z=101.2°. diff --git a/200K/text/rot_12.txt b/200K/text/rot_12.txt index 5d6ff0cb89b6f6074d6176db83ee4cda31ac80f2..41bfb3579877ab73afeed199e655582f95ef63d0 100644 --- a/200K/text/rot_12.txt +++ b/200K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (89.32, -9.42, -12.68) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (46.21, -5.27, -12.41) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 0.26, 0.96) - Axis 2: (-0.53, 0.81, -0.25) - Axis 3: (0.84, 0.53, -0.09) + Axis 1: (-0.23, -0.96, 0.16) + Axis 2: (0.66, -0.03, 0.75) + Axis 3: (0.72, -0.27, -0.64) Rotation applied: x=137.7°, y=13.5°, z=53.7°. diff --git a/200K/text/rot_13.txt b/200K/text/rot_13.txt index 5aa19bf551f83d343cdf868b354b53382dc70994..b7594f22edec4a507e2c5d45ec9843d74e937608 100644 --- a/200K/text/rot_13.txt +++ b/200K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-1.04, 59.86, -68.15) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (2.30, 27.76, -39.26) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.41, 0.66) - Axis 2: (-0.52, -0.85, 0.02) - Axis 3: (0.57, -0.33, 0.75) + Axis 1: (-0.83, -0.32, -0.46) + Axis 2: (0.40, -0.91, -0.08) + Axis 3: (0.40, 0.25, -0.88) Rotation applied: x=176.0°, y=45.9°, z=-176.3°. diff --git a/200K/text/rot_14.txt b/200K/text/rot_14.txt index 04f61701d07849c9644474e8bcec0c4c8c0e943e..89adcfa3bebba1ff2ebd3d590fa7d167cee2737d 100644 --- a/200K/text/rot_14.txt +++ b/200K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (23.16, -45.00, -75.28) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (10.32, -28.65, -37.28) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.96, 0.28) - Axis 2: (0.94, -0.17, -0.30) - Axis 3: (0.34, 0.24, 0.91) + Axis 1: (-0.89, 0.03, -0.46) + Axis 2: (-0.43, -0.44, 0.79) + Axis 3: (0.18, -0.90, -0.40) Rotation applied: x=-93.6°, y=45.1°, z=-163.0°. diff --git a/200K/text/rot_15.txt b/200K/text/rot_15.txt index aa52363c727637a81d19c9386c6ba3437037198f..b605bbf2af85a22f8b6f4f9858b1b4416a2d1680 100644 --- a/200K/text/rot_15.txt +++ b/200K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-64.92, 37.87, 50.78) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-30.50, 20.33, 31.20) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, -0.02, 0.92) - Axis 2: (0.81, 0.47, -0.34) - Axis 3: (-0.43, 0.88, 0.20) + Axis 1: (-0.22, -0.96, 0.18) + Axis 2: (-0.93, 0.16, -0.33) + Axis 3: (-0.29, 0.24, 0.93) Rotation applied: x=-7.1°, y=-6.0°, z=93.7°. diff --git a/200K/text/rot_16.txt b/200K/text/rot_16.txt index 1f32bf0c9a70a7719163fa6fb026a7ebf1c64737..cb2ce0568658f89d37780239f0f472eb89e3eecc 100644 --- a/200K/text/rot_16.txt +++ b/200K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-29.82, 37.85, 76.85) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-14.41, 15.09, 43.38) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.78, 0.63) - Axis 2: (0.96, -0.21, -0.20) - Axis 3: (0.29, 0.60, 0.75) + Axis 1: (-0.87, -0.35, -0.34) + Axis 2: (-0.39, 0.92, 0.04) + Axis 3: (-0.29, -0.17, 0.94) Rotation applied: x=8.1°, y=-40.2°, z=34.2°. diff --git a/200K/text/rot_17.txt b/200K/text/rot_17.txt index 65c8917457fa037ecd36bb963d41bc4ff006a77d..2e505d3763c357e943ce82dbc724e333c4fa6c11 100644 --- a/200K/text/rot_17.txt +++ b/200K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-63.67, 63.42, -12.31) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-31.92, 33.97, -12.02) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, 0.38, -0.89) - Axis 2: (-0.02, -0.92, -0.40) - Axis 3: (0.97, -0.11, 0.21) + Axis 1: (-0.73, -0.59, -0.35) + Axis 2: (-0.61, 0.32, 0.73) + Axis 3: (0.32, -0.74, 0.59) Rotation applied: x=131.4°, y=23.2°, z=-165.6°. diff --git a/200K/text/rot_18.txt b/200K/text/rot_18.txt index 5720da4432c4a8337b3d91a86ead4bba87cf22d0..bd380f4b4b8cee75868fa2e8e33dd932425b47a5 100644 --- a/200K/text/rot_18.txt +++ b/200K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-46.54, -64.53, 43.56) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-20.58, -37.93, 21.33) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.84, 0.32) - Axis 2: (0.89, 0.35, 0.28) - Axis 3: (-0.12, -0.41, 0.90) + Axis 1: (-0.49, -0.03, -0.87) + Axis 2: (0.86, -0.17, -0.48) + Axis 3: (0.14, 0.98, -0.11) Rotation applied: x=136.3°, y=-67.7°, z=-48.6°. diff --git a/200K/text/rot_19.txt b/200K/text/rot_19.txt index 85269438f81171dfd210f6a0818f9acc5505a5cb..81d0d1135c38ec377dbbc9fb11ed3892b0b044a6 100644 --- a/200K/text/rot_19.txt +++ b/200K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (3.55, 50.89, -75.00) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-3.51, 28.71, -38.48) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.29, -0.11) - Axis 2: (-0.00, 0.35, 0.94) - Axis 3: (0.31, 0.89, -0.34) + Axis 1: (0.31, 0.85, 0.42) + Axis 2: (-0.79, -0.02, 0.61) + Axis 3: (-0.53, 0.52, -0.67) Rotation applied: x=-127.2°, y=-2.5°, z=76.2°. diff --git a/200K/text/rot_2.txt b/200K/text/rot_2.txt index 85fb2794c7eee210acac0099c2937f97b90f3bfd..cad753e60f46c0015d4e01246636c8f6a5645fb6 100644 --- a/200K/text/rot_2.txt +++ b/200K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-75.95, -48.17, -11.84) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-39.04, -25.50, -11.95) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.03, 0.99) - Axis 2: (0.93, -0.35, -0.13) - Axis 3: (0.35, 0.94, -0.02) + Axis 1: (0.41, -0.91, 0.02) + Axis 2: (-0.61, -0.26, 0.75) + Axis 3: (0.68, 0.31, 0.66) Rotation applied: x=142.4°, y=4.6°, z=-88.5°. diff --git a/200K/text/rot_20.txt b/200K/text/rot_20.txt index c88b1cb0c4606cf4985a270b41af6ae1ca7e0403..6d2fe3f033e5cd37481c05efe57b35b2c525b46f 100644 --- a/200K/text/rot_20.txt +++ b/200K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (89.17, 16.20, -3.84) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (47.92, 4.22, 1.73) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.55, -0.76) - Axis 2: (-0.45, -0.81, -0.37) - Axis 3: (0.82, -0.21, -0.54) + Axis 1: (0.24, -0.66, -0.71) + Axis 2: (-0.40, -0.73, 0.55) + Axis 3: (0.89, -0.16, 0.44) Rotation applied: x=-20.5°, y=36.9°, z=-41.6°. diff --git a/200K/text/rot_21.txt b/200K/text/rot_21.txt index 6c5f15c8bb970ca5826608e600e5a0795b53c30e..5af1557908d154cd60b614d935896bd795f8c15b 100644 --- a/200K/text/rot_21.txt +++ b/200K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (12.07, 83.89, -32.32) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (9.47, 45.56, -12.33) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, 0.49, 0.79) - Axis 2: (-0.72, 0.69, -0.08) - Axis 3: (0.58, 0.53, -0.61) + Axis 1: (-0.88, 0.15, 0.45) + Axis 2: (0.39, -0.32, 0.86) + Axis 3: (-0.27, -0.94, -0.22) Rotation applied: x=-51.3°, y=29.7°, z=16.7°. diff --git a/200K/text/rot_22.txt b/200K/text/rot_22.txt index 0bb25a0e56d3b62b851a48c1d8394538e27441e6..42e0402462ff98e337cbd63a1b33ba77a1feee20 100644 --- a/200K/text/rot_22.txt +++ b/200K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (21.94, -62.95, 61.51) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (12.74, -36.91, 28.14) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, 0.83, 0.55) - Axis 2: (0.65, 0.46, -0.61) - Axis 3: (0.76, -0.32, 0.57) + Axis 1: (-0.99, -0.17, -0.03) + Axis 2: (-0.06, 0.15, 0.99) + Axis 3: (-0.16, 0.97, -0.16) Rotation applied: x=95.4°, y=-15.2°, z=-9.5°. diff --git a/200K/text/rot_23.txt b/200K/text/rot_23.txt index fe3dd72c000aee4b09d8947fc9dd1b432963ad84..2aef0b792695d377ab60b82698ebe11dba254c73 100644 --- a/200K/text/rot_23.txt +++ b/200K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (3.85, 76.33, -48.86) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (2.60, 43.30, -20.86) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, 0.71, 0.70) - Axis 2: (0.77, -0.40, 0.50) - Axis 3: (0.64, 0.58, -0.51) + Axis 1: (-0.99, -0.07, 0.08) + Axis 2: (0.08, -0.02, 1.00) + Axis 3: (-0.07, 1.00, 0.02) Rotation applied: x=-73.5°, y=14.0°, z=25.5°. diff --git a/200K/text/rot_24.txt b/200K/text/rot_24.txt index a63fca1b16c77ea98d2eb1a3ee50a8dd4397d889..d7378a320bb4708afaf9c4d7f22b743f82642466 100644 --- a/200K/text/rot_24.txt +++ b/200K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-54.66, 42.63, 58.50) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-28.75, 17.79, 34.26) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.74, 0.62) - Axis 2: (-0.96, 0.22, -0.17) - Axis 3: (0.01, 0.64, 0.77) + Axis 1: (-0.70, -0.37, -0.61) + Axis 2: (0.35, -0.92, 0.15) + Axis 3: (-0.62, -0.11, 0.78) Rotation applied: x=-16.9°, y=-53.6°, z=51.9°. diff --git a/200K/text/rot_25.txt b/200K/text/rot_25.txt index e25d6829df320224543296c353dc3352a447fa4c..64240a756a03c7b54a198aedacef40b4fee180ea 100644 --- a/200K/text/rot_25.txt +++ b/200K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (60.21, -37.19, 56.74) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (34.87, -14.73, 29.73) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.64, 0.04) - Axis 2: (-0.62, 0.75, 0.23) - Axis 3: (0.18, -0.15, 0.97) + Axis 1: (0.37, -0.35, -0.86) + Axis 2: (-0.08, -0.93, 0.35) + Axis 3: (0.92, 0.06, 0.38) Rotation applied: x=88.5°, y=-79.5°, z=101.0°. diff --git a/200K/text/rot_26.txt b/200K/text/rot_26.txt index d14416ebfed68026a9b7a712ae652188d1c39e7f..79482b6ff3eafbf6b7477ad9c33f522af27370ed 100644 --- a/200K/text/rot_26.txt +++ b/200K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-42.38, 76.99, -22.46) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-27.26, 37.62, -12.61) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.33, -0.37) - Axis 2: (-0.16, -0.52, 0.84) - Axis 3: (-0.47, 0.79, 0.40) + Axis 1: (-0.36, 0.23, 0.90) + Axis 2: (0.46, 0.89, -0.04) + Axis 3: (0.81, -0.40, 0.43) Rotation applied: x=-153.4°, y=-42.2°, z=136.2°. diff --git a/200K/text/rot_27.txt b/200K/text/rot_27.txt index 699744ea4c3680f0b7ffe9008133d67748120610..b21db6bdc3a257f52fea9576cdbb116ae63501cf 100644 --- a/200K/text/rot_27.txt +++ b/200K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (39.63, 53.59, 61.53) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (19.27, 32.90, 29.38) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.00, -0.89, 0.45) - Axis 2: (0.99, 0.08, 0.14) - Axis 3: (-0.16, 0.44, 0.88) + Axis 1: (-0.80, 0.18, 0.57) + Axis 2: (0.49, -0.35, 0.80) + Axis 3: (-0.34, -0.92, -0.19) Rotation applied: x=105.6°, y=-47.3°, z=141.2°. diff --git a/200K/text/rot_28.txt b/200K/text/rot_28.txt index 85b20e0b623f41f97553b97e8200d19e899163f6..b7904718696fd8b1258904cece2cdc7797abec3e 100644 --- a/200K/text/rot_28.txt +++ b/200K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (14.71, -67.19, 59.14) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (11.33, -31.97, 34.16) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.34, -0.53) - Axis 2: (-0.51, 0.84, 0.20) - Axis 3: (-0.38, -0.42, 0.82) + Axis 1: (-0.69, 0.25, 0.68) + Axis 2: (-0.41, -0.91, -0.09) + Axis 3: (0.59, -0.34, 0.73) Rotation applied: x=-15.3°, y=-59.6°, z=-174.2°. diff --git a/200K/text/rot_29.txt b/200K/text/rot_29.txt index 06b34b44875d74a7dd062c4a9ef9368f9fb4b1ce..8e9fa0fd4d63191a142bca59d4fd20ea2f45c34d 100644 --- a/200K/text/rot_29.txt +++ b/200K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (78.25, -45.60, -5.14) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (40.72, -24.22, -8.48) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.31, 0.95) - Axis 2: (-0.14, 0.94, -0.31) - Axis 3: (0.99, 0.13, -0.03) + Axis 1: (-0.61, -0.78, 0.15) + Axis 2: (0.53, -0.26, 0.80) + Axis 3: (-0.58, 0.57, 0.58) Rotation applied: x=133.4°, y=11.3°, z=28.6°. diff --git a/200K/text/rot_3.txt b/200K/text/rot_3.txt index d015288769aa8d0773156bd24112a52dcb72a1a7..3a5b6b4abdffd86d311cfbeebaae5604b4695fdb 100644 --- a/200K/text/rot_3.txt +++ b/200K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (28.49, -5.04, -85.97) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (17.64, -7.69, -44.12) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.75, -0.03) - Axis 2: (0.69, 0.59, -0.41) - Axis 3: (0.29, 0.29, 0.91) + Axis 1: (-0.75, -0.56, -0.37) + Axis 2: (0.19, -0.71, 0.68) + Axis 3: (-0.64, 0.44, 0.63) Rotation applied: x=-115.3°, y=42.9°, z=-132.7°. diff --git a/200K/text/rot_30.txt b/200K/text/rot_30.txt index bcbe5aba01f05f794ff1f49474ca627f143f2f89..2220a327388eab6d91601b7ca97025a7dd39ab92 100644 --- a/200K/text/rot_30.txt +++ b/200K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (6.27, -6.97, -90.22) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (7.87, -7.19, -46.94) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.45, 0.13) - Axis 2: (-0.28, -0.74, 0.61) - Axis 3: (0.37, 0.51, 0.78) + Axis 1: (-0.54, -0.83, -0.12) + Axis 2: (0.61, -0.48, 0.63) + Axis 3: (0.58, -0.27, -0.77) Rotation applied: x=-127.1°, y=29.3°, z=-117.4°. diff --git a/200K/text/rot_31.txt b/200K/text/rot_31.txt index 3e32901db6aee655dfb246b180485d611e0e4c92..00c3abd833dd742d654f714e777017166118e0ff 100644 --- a/200K/text/rot_31.txt +++ b/200K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (26.66, -69.21, 52.22) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (8.54, -38.23, 27.97) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.35, 0.36) - Axis 2: (0.35, 0.09, 0.93) - Axis 3: (-0.36, 0.93, 0.05) + Axis 1: (-0.09, 0.69, 0.71) + Axis 2: (0.95, -0.15, 0.27) + Axis 3: (0.29, 0.70, -0.65) Rotation applied: x=35.2°, y=22.6°, z=-80.6°. diff --git a/200K/text/rot_32.txt b/200K/text/rot_32.txt index 1a1ef0b9dcc71ad25654c240e33d6fd20a322574..a8b5f77ecf19812464117b6d1e23e66f02f7858a 100644 --- a/200K/text/rot_32.txt +++ b/200K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (30.90, 6.19, 85.06) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (12.20, 7.20, 46.01) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.81, 0.35) - Axis 2: (0.88, 0.41, 0.27) - Axis 3: (-0.07, -0.43, 0.90) + Axis 1: (-0.62, -0.66, 0.43) + Axis 2: (-0.79, 0.52, -0.34) + Axis 3: (-0.00, 0.54, 0.84) Rotation applied: x=31.6°, y=-48.2°, z=-129.7°. diff --git a/200K/text/rot_33.txt b/200K/text/rot_33.txt index e551d639d034e7cbf9f666ee1d2e16c3b765a9ea..5c3ad41caf490f30e543e718730f0fe702704dbf 100644 --- a/200K/text/rot_33.txt +++ b/200K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-82.19, 5.26, 38.02) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-42.17, 8.20, 21.72) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, 0.84, 0.54) - Axis 2: (0.29, 0.50, -0.82) - Axis 3: (0.96, -0.20, 0.21) + Axis 1: (-0.49, 0.41, -0.77) + Axis 2: (-0.65, -0.76, 0.00) + Axis 3: (0.58, -0.50, -0.64) Rotation applied: x=19.7°, y=28.8°, z=151.3°. diff --git a/200K/text/rot_34.txt b/200K/text/rot_34.txt index 9449a7667d720e3dcc7ef10f8ed29835cbbc2efa..a45743cbca211a34b7d4eddc90eb9567dc6442ea 100644 --- a/200K/text/rot_34.txt +++ b/200K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (10.77, 29.91, -84.95) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (10.44, 18.64, -43.14) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.70, -0.10) - Axis 2: (-0.59, 0.66, -0.46) - Axis 3: (-0.39, 0.26, 0.88) + Axis 1: (-0.63, 0.71, 0.32) + Axis 2: (0.63, 0.22, 0.74) + Axis 3: (-0.46, -0.67, 0.59) Rotation applied: x=-110.4°, y=39.5°, z=-36.4°. diff --git a/200K/text/rot_35.txt b/200K/text/rot_35.txt index 499d51f1e5bddeb53ae8866b63bd1818565b32d4..322aa45e6980f7fad1c83fbc260d88698175a718 100644 --- a/200K/text/rot_35.txt +++ b/200K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (21.88, -46.55, 74.72) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (6.41, -23.15, 41.71) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.27, 0.65) - Axis 2: (0.70, 0.27, 0.66) - Axis 3: (-0.00, -0.92, 0.38) + Axis 1: (-0.42, -0.87, -0.24) + Axis 2: (-0.88, 0.46, -0.12) + Axis 3: (-0.22, -0.16, 0.96) Rotation applied: x=19.4°, y=-7.6°, z=-108.2°. diff --git a/200K/text/rot_36.txt b/200K/text/rot_36.txt index abc3d27909e19b90ff99bb8d28faad3b1ec2a2e0..61c117cde177ef0477e03fea0e2517f53bdd8f6b 100644 --- a/200K/text/rot_36.txt +++ b/200K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (20.25, 2.78, 88.38) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (10.90, -4.33, 46.69) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, 0.96, -0.28) - Axis 2: (0.63, -0.28, -0.73) - Axis 3: (0.77, 0.10, 0.63) + Axis 1: (-1.00, 0.03, 0.08) + Axis 2: (-0.07, -0.85, -0.52) + Axis 3: (0.05, -0.52, 0.85) Rotation applied: x=43.4°, y=-18.5°, z=-3.6°. diff --git a/200K/text/rot_37.txt b/200K/text/rot_37.txt index 5b5bf97aa2475489e93fe484ffee989090a09824..470849ea619fbc301c46115bcd8f367306ccb31c 100644 --- a/200K/text/rot_37.txt +++ b/200K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (54.89, -69.93, 18.03) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (25.22, -38.69, 13.56) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.37, 0.84) - Axis 2: (-0.90, -0.07, -0.44) - Axis 3: (-0.22, 0.93, 0.30) + Axis 1: (-0.43, -0.68, -0.60) + Axis 2: (-0.88, 0.14, 0.46) + Axis 3: (0.23, -0.72, 0.65) Rotation applied: x=-12.0°, y=23.9°, z=-99.9°. diff --git a/200K/text/rot_38.txt b/200K/text/rot_38.txt index 41f9aaf3a21f4e2af92cae0afa7ab2c7339c5ada..00d08dea69cd4684a01f10a1dd47bcc414ab1445 100644 --- a/200K/text/rot_38.txt +++ b/200K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (63.04, -63.79, -13.64) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (29.92, -37.46, -4.37) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.74, 0.60) - Axis 2: (-0.90, 0.02, -0.43) - Axis 3: (-0.31, 0.67, 0.67) + Axis 1: (-0.38, -0.40, -0.84) + Axis 2: (-0.86, -0.17, 0.47) + Axis 3: (0.33, -0.90, 0.28) Rotation applied: x=-17.8°, y=49.3°, z=-96.5°. diff --git a/200K/text/rot_39.txt b/200K/text/rot_39.txt index 84054646726daec38adc925ddbb4709dd7ccd120..c1c79498d52602f729ff336b7912b0dd52da7868 100644 --- a/200K/text/rot_39.txt +++ b/200K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-49.78, 75.65, 5.18) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-30.73, 37.05, 0.39) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.23, -0.55) - Axis 2: (-0.14, -0.82, 0.55) - Axis 3: (-0.58, 0.52, 0.63) + Axis 1: (-0.44, -0.18, 0.88) + Axis 2: (0.35, 0.87, 0.35) + Axis 3: (0.83, -0.47, 0.32) Rotation applied: x=174.1°, y=-49.7°, z=166.1°. diff --git a/200K/text/rot_4.txt b/200K/text/rot_4.txt index bb2d21d20e8440c508d0f61050cdd706313e3739..062727b9d84ff4ec8b3ae23d2f2ea80fd578b479 100644 --- a/200K/text/rot_4.txt +++ b/200K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-62.29, 26.32, 60.46) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-28.61, 15.66, 35.41) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.55, 0.19, 0.81) - Axis 2: (0.58, 0.62, -0.53) - Axis 3: (0.60, -0.76, -0.23) + Axis 1: (-0.08, 0.96, -0.28) + Axis 2: (0.98, 0.12, 0.14) + Axis 3: (0.17, -0.26, -0.95) Rotation applied: x=5.0°, y=-2.9°, z=107.7°. diff --git a/200K/text/rot_40.txt b/200K/text/rot_40.txt index 9152082bcbf9105e25d4f81cdd841e2974ab1758..f730fbb01091a6f207fbe0b4a06432d1b81acece 100644 --- a/200K/text/rot_40.txt +++ b/200K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (41.59, 38.13, -71.02) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (26.42, 16.51, -36.70) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.37, -0.06) - Axis 2: (0.37, 0.93, -0.02) - Axis 3: (-0.05, 0.04, 1.00) + Axis 1: (-0.31, -0.64, -0.71) + Axis 2: (0.39, -0.76, 0.52) + Axis 3: (0.87, 0.12, -0.48) Rotation applied: x=-105.1°, y=65.5°, z=-96.5°. diff --git a/200K/text/rot_41.txt b/200K/text/rot_41.txt index 1b5f28a07041801e715749cf6f984ebf68f9618f..e148569c5afd088693af776237ab664925c79737 100644 --- a/200K/text/rot_41.txt +++ b/200K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-39.58, 32.44, 74.89) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-20.72, 22.44, 37.21) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, -0.99, 0.11) - Axis 2: (0.43, 0.06, 0.90) - Axis 3: (0.90, -0.13, -0.42) + Axis 1: (-0.95, -0.03, -0.31) + Axis 2: (-0.24, -0.57, 0.79) + Axis 3: (-0.20, 0.82, 0.53) Rotation applied: x=66.0°, y=-2.3°, z=171.2°. diff --git a/200K/text/rot_42.txt b/200K/text/rot_42.txt index 2a64bd20e26b86da3c1c3c51d173d93ebe04cb0d..f933cf2b48f6a4559b43597b4e36c2ff35cedb0c 100644 --- a/200K/text/rot_42.txt +++ b/200K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-60.97, -59.69, -30.80) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-29.08, -35.77, -13.84) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.88, -0.16) - Axis 2: (-0.13, -0.24, -0.96) - Axis 3: (0.88, 0.41, -0.23) + Axis 1: (-0.58, -0.05, 0.82) + Axis 2: (0.80, -0.26, 0.55) + Axis 3: (-0.19, -0.96, -0.19) Rotation applied: x=-111.5°, y=-35.8°, z=-155.6°. diff --git a/200K/text/rot_43.txt b/200K/text/rot_43.txt index d3a1141a4012693c27c9783ed0489e7b0cfecb8a..76dfad9ce9dd6f91d6458de29aca8cb969d5a019 100644 --- a/200K/text/rot_43.txt +++ b/200K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (58.85, 46.00, -51.47) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (28.26, 22.41, -31.88) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.34, -0.92) - Axis 2: (0.96, -0.23, -0.12) - Axis 3: (0.18, 0.91, -0.38) + Axis 1: (-0.53, 0.84, -0.10) + Axis 2: (0.76, 0.52, 0.38) + Axis 3: (-0.37, -0.12, 0.92) Rotation applied: x=165.3°, y=20.4°, z=103.5°. diff --git a/200K/text/rot_44.txt b/200K/text/rot_44.txt index cc1a7a3c1903bbb764c3d0f0b515064117eb88cd..bcd8f9428faa1102a03002c998f08037d046451c 100644 --- a/200K/text/rot_44.txt +++ b/200K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-16.86, -85.53, -25.07) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-11.92, -43.13, -17.75) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.11, -0.70) - Axis 2: (-0.59, -0.64, 0.49) - Axis 3: (0.39, -0.76, -0.51) + Axis 1: (-0.76, 0.11, 0.64) + Axis 2: (0.32, -0.80, 0.52) + Axis 3: (0.57, 0.60, 0.57) Rotation applied: x=128.5°, y=44.2°, z=-39.4°. diff --git a/200K/text/rot_45.txt b/200K/text/rot_45.txt index d4e96405da3289efc78cd2f554eba14e39b1344d..6b5ba5e452c7309413a8603cadb79be554b93aa9 100644 --- a/200K/text/rot_45.txt +++ b/200K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (42.73, -23.57, -76.47) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (19.75, -17.51, -40.25) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, -0.97, -0.08) - Axis 2: (-0.98, 0.20, 0.07) - Axis 3: (0.06, -0.09, 0.99) + Axis 1: (-0.70, 0.29, -0.65) + Axis 2: (0.67, 0.58, -0.46) + Axis 3: (-0.25, 0.76, 0.61) Rotation applied: x=-124.5°, y=63.3°, z=165.6°. diff --git a/200K/text/rot_46.txt b/200K/text/rot_46.txt index de80785362628442a166bfd04471d9af9e436b7d..089d173d8540db6d3081ad2db65e2c5ad2c768f3 100644 --- a/200K/text/rot_46.txt +++ b/200K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-21.75, 84.20, -25.80) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-13.01, 45.62, -8.15) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.36, 0.80) - Axis 2: (0.78, -0.24, 0.58) - Axis 3: (-0.40, -0.90, 0.16) + Axis 1: (-0.87, -0.45, -0.22) + Axis 2: (-0.07, -0.32, 0.94) + Axis 3: (-0.49, 0.84, 0.25) Rotation applied: x=-67.6°, y=-6.8°, z=49.9°. diff --git a/200K/text/rot_47.txt b/200K/text/rot_47.txt index 99d4a7e940ac3ddef15ffb4a739028d237bc8ccf..634102b8da0ee7c205253e1389e1a0c85d60b218 100644 --- a/200K/text/rot_47.txt +++ b/200K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (46.16, -1.63, -78.07) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (27.33, 3.80, -39.44) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.88, -0.01) - Axis 2: (0.38, -0.22, 0.90) - Axis 3: (0.79, -0.43, -0.44) + Axis 1: (-0.79, 0.53, -0.31) + Axis 2: (0.17, 0.67, 0.72) + Axis 3: (0.59, 0.52, -0.62) Rotation applied: x=-119.8°, y=3.5°, z=-25.6°. diff --git a/200K/text/rot_48.txt b/200K/text/rot_48.txt index 18002fdd24c1d8f8ff680500a5f2f6088fb4cc86..bed2479c570b557ed461f73e806dab51f30e9b50 100644 --- a/200K/text/rot_48.txt +++ b/200K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-54.95, -57.01, -44.26) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-30.32, -32.60, -18.30) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.68, -0.70) - Axis 2: (0.30, -0.72, -0.62) - Axis 3: (0.93, 0.08, 0.36) + Axis 1: (-0.85, 0.51, 0.11) + Axis 2: (0.12, -0.01, 0.99) + Axis 3: (0.51, 0.86, -0.05) Rotation applied: x=-75.9°, y=3.5°, z=170.2°. diff --git a/200K/text/rot_49.txt b/200K/text/rot_49.txt index 94f530e4548ecba7c7f709376b73cfb7203fcdba..533afb6791a0063e00a2203f88f9792b546578f4 100644 --- a/200K/text/rot_49.txt +++ b/200K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-40.62, -79.89, -13.97) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-20.73, -43.41, -1.76) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.49, 0.85) - Axis 2: (-0.39, 0.76, 0.52) - Axis 3: (0.90, 0.43, 0.05) + Axis 1: (-0.93, 0.27, 0.25) + Axis 2: (0.32, 0.30, 0.90) + Axis 3: (-0.17, -0.92, 0.37) Rotation applied: x=-61.3°, y=-11.2°, z=-172.5°. diff --git a/200K/text/rot_5.txt b/200K/text/rot_5.txt index b831b31b6588908202bc63a22235c5bf6200af69..44fe70f4f15f645ce961ca22211c39f52cea4fe0 100644 --- a/200K/text/rot_5.txt +++ b/200K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-69.21, -26.52, -52.30) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-35.90, -19.38, -25.54) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -1.00, 0.06) - Axis 2: (-0.02, 0.06, 1.00) - Axis 3: (1.00, 0.05, 0.02) + Axis 1: (-0.73, 0.10, 0.67) + Axis 2: (-0.49, 0.62, -0.62) + Axis 3: (0.47, 0.78, 0.40) Rotation applied: x=-117.8°, y=-21.4°, z=-175.6°. diff --git a/200K/text/rot_50.txt b/200K/text/rot_50.txt index 1dcd1295d36a4c8b7c64335a6e494db23dfd1e30..1e2730ef322a7e78fc4e1f835449d665b5dcb40f 100644 --- a/200K/text/rot_50.txt +++ b/200K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-27.97, -29.57, -81.07) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-13.86, -10.29, -44.93) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.85, 0.52) - Axis 2: (0.94, 0.25, 0.23) - Axis 3: (-0.32, 0.47, 0.82) + Axis 1: (-0.89, 0.23, 0.38) + Axis 2: (0.31, 0.94, 0.16) + Axis 3: (0.32, -0.27, 0.91) Rotation applied: x=-163.2°, y=44.4°, z=-23.8°. diff --git a/200K/text/rot_51.txt b/200K/text/rot_51.txt index 0d0b23965e36117da371a55987a5e0cda166f394..129ffd3d35d846addcee1f3a806852f21e3b6dc5 100644 --- a/200K/text/rot_51.txt +++ b/200K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (65.94, 44.51, -43.58) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (31.09, 24.58, -27.32) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.13, 0.91) - Axis 2: (0.81, -0.43, -0.41) - Axis 3: (0.44, 0.90, -0.06) + Axis 1: (-0.21, 0.92, 0.32) + Axis 2: (0.93, 0.09, 0.36) + Axis 3: (0.30, 0.38, -0.88) Rotation applied: x=173.0°, y=-3.1°, z=85.6°. diff --git a/200K/text/rot_52.txt b/200K/text/rot_52.txt index 022aeb9332829c9629b94997e10f87dcc02b8e80..2e7ea04252044fbb00eba9f7ed5d33454adc04a5 100644 --- a/200K/text/rot_52.txt +++ b/200K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (73.37, 14.87, 51.23) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (38.57, 13.43, 25.48) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.92, 0.27) - Axis 2: (-0.92, 0.34, 0.20) - Axis 3: (0.28, 0.20, 0.94) + Axis 1: (-0.46, 0.29, 0.84) + Axis 2: (-0.47, 0.72, -0.51) + Axis 3: (0.75, 0.63, 0.20) Rotation applied: x=121.2°, y=-68.5°, z=102.8°. diff --git a/200K/text/rot_53.txt b/200K/text/rot_53.txt index 4ddf022372ea1b668bf0bce371fb6d5907b42d30..5f0f23e41e562656cd2d9149a56a028602ad55cf 100644 --- a/200K/text/rot_53.txt +++ b/200K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-65.41, -58.12, -23.91) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-38.47, -26.67, -11.22) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.44, 0.35) - Axis 2: (-0.24, -0.83, 0.50) - Axis 3: (0.51, 0.33, 0.79) + Axis 1: (0.13, -0.31, 0.94) + Axis 2: (-0.18, 0.93, 0.32) + Axis 3: (0.98, 0.21, -0.06) Rotation applied: x=-9.2°, y=64.8°, z=174.6°. diff --git a/200K/text/rot_54.txt b/200K/text/rot_54.txt index 2d49bfed1d5ece5b9bd3edc76edb50600749559c..5b46be2eba253754fd61db3ef4bcc8462314db19 100644 --- a/200K/text/rot_54.txt +++ b/200K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-78.80, -39.30, -21.79) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-40.77, -19.13, -17.01) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, -0.33, 0.93) - Axis 2: (0.90, -0.33, -0.27) - Axis 3: (0.40, 0.88, 0.24) + Axis 1: (0.36, -0.89, -0.28) + Axis 2: (-0.59, -0.45, 0.67) + Axis 3: (0.72, 0.07, 0.69) Rotation applied: x=139.6°, y=22.2°, z=-91.9°. diff --git a/200K/text/rot_55.txt b/200K/text/rot_55.txt index 576d817a93ce98f9f12d2c7bb6eb4c2b0a183fbf..8173a388ac0d50c156ba67aa12ed0309299c16c9 100644 --- a/200K/text/rot_55.txt +++ b/200K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-15.64, 81.93, 35.66) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-11.70, 40.76, 22.78) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.17, 0.63) - Axis 2: (0.53, -0.73, 0.44) - Axis 3: (-0.38, -0.67, -0.64) + Axis 1: (-0.71, 0.01, -0.71) + Axis 2: (-0.39, -0.84, 0.37) + Axis 3: (-0.59, 0.54, 0.60) Rotation applied: x=-45.6°, y=-52.5°, z=32.4°. diff --git a/200K/text/rot_56.txt b/200K/text/rot_56.txt index 466bf74192ba4b1e4b0f1ae327c91ff0cfc85cb7..22536c41b967f60eba0cbc88f272a36a05dd26ff 100644 --- a/200K/text/rot_56.txt +++ b/200K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-27.02, 78.75, 35.99) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-19.67, 40.41, 17.24) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.10, -0.36) - Axis 2: (-0.24, -0.90, 0.35) - Axis 3: (-0.29, 0.41, 0.86) + Axis 1: (-0.29, -0.34, 0.89) + Axis 2: (0.62, 0.64, 0.45) + Axis 3: (0.73, -0.69, -0.03) Rotation applied: x=148.9°, y=-65.7°, z=174.4°. diff --git a/200K/text/rot_57.txt b/200K/text/rot_57.txt index 73b6fded04b147eed0d1cd98c478b7f0c903cd7c..4417936707fe257129738da5a0243fe257befbb5 100644 --- a/200K/text/rot_57.txt +++ b/200K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (88.74, 13.20, -13.38) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (46.65, 3.19, -11.46) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.73, 0.64) - Axis 2: (-0.73, 0.30, -0.62) - Axis 3: (0.65, 0.61, -0.46) + Axis 1: (0.06, -0.71, 0.70) + Axis 2: (0.56, 0.61, 0.57) + Axis 3: (0.83, -0.35, -0.43) Rotation applied: x=116.3°, y=43.9°, z=62.8°. diff --git a/200K/text/rot_58.txt b/200K/text/rot_58.txt index c6297efa18f6e9cbd9c6b388a4d852aea2fb7bad..d971efdb5420773b0d4a78fd39d69ecb1fb54fc9 100644 --- a/200K/text/rot_58.txt +++ b/200K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (43.44, -36.39, -70.84) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (25.13, -23.24, -33.85) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.65, -0.43) - Axis 2: (0.77, 0.42, -0.48) - Axis 3: (0.13, 0.64, 0.76) + Axis 1: (-0.68, -0.69, -0.25) + Axis 2: (0.05, -0.38, 0.92) + Axis 3: (-0.73, 0.62, 0.29) Rotation applied: x=-88.4°, y=29.7°, z=-115.9°. diff --git a/200K/text/rot_6.txt b/200K/text/rot_6.txt index 1c4fd8bb0f7f78458b02850d9f9330cdcf8efe93..754bd39cd859caabf077f61657dc9e06b649e20f 100644 --- a/200K/text/rot_6.txt +++ b/200K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (73.90, 33.10, -40.87) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (40.94, 19.28, -16.41) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, 0.55, 0.72) - Axis 2: (0.01, 0.79, -0.61) - Axis 3: (0.91, -0.27, -0.33) + Axis 1: (-0.60, 0.79, -0.13) + Axis 2: (-0.15, 0.05, 0.99) + Axis 3: (0.79, 0.61, 0.09) Rotation applied: x=-74.2°, y=1.7°, z=-31.4°. diff --git a/200K/text/rot_7.txt b/200K/text/rot_7.txt index 4b7112297fac3839af478154f9bf0c25f0be9dbe..ef1a2b8316b3e2db211c16bd6c044f4c42a1c6ed 100644 --- a/200K/text/rot_7.txt +++ b/200K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-75.81, -49.76, -2.17) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-42.61, -22.29, 2.18) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, 0.43, 0.70) - Axis 2: (0.12, 0.88, -0.45) - Axis 3: (0.81, 0.17, 0.55) + Axis 1: (-0.45, 0.45, -0.77) + Axis 2: (-0.07, -0.88, -0.48) + Axis 3: (0.89, 0.16, -0.42) Rotation applied: x=-15.0°, y=40.4°, z=164.6°. diff --git a/200K/text/rot_8.txt b/200K/text/rot_8.txt index a9b455d23126cfd597fc6460eec502d9e2ba6405..6b81517b12f191b4694b43916d583f14624ae011 100644 --- a/200K/text/rot_8.txt +++ b/200K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (78.54, -8.04, -44.67) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (39.86, 0.16, -26.99) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.58, 0.80) - Axis 2: (-0.24, 0.76, 0.60) - Axis 3: (0.96, 0.28, 0.03) + Axis 1: (-0.53, -0.68, -0.51) + Axis 2: (-0.68, 0.70, -0.22) + Axis 3: (-0.50, -0.24, 0.83) Rotation applied: x=-176.9°, y=-12.7°, z=36.6°. diff --git a/200K/text/rot_9.txt b/200K/text/rot_9.txt index dd1b73faf04975cf35a33b06ba1b72adcb6b2c2f..8f984c3caeac0c5cfee29dd26b8df8e0b90669df 100644 --- a/200K/text/rot_9.txt +++ b/200K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.2 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5547.9 ų. -Its center of mass is located at (-68.27, 51.51, -30.23) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 77 atoms are located on the surface, with 218 forming the interior. -The convex-hull surface area is 993.5 Ų, leading to a sphericity of 1.525. -Asphericity β = 0.596, acylindricity γ = 0.384; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.25 Å (mean 9.72 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.29 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.1°), spanning 21.9° to 179.5°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.8 Å in z, enclosing a volume of 5255.9 ų. +Its center of mass is located at (-34.00, 26.56, -21.35) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 69 atoms are located on the surface, with 218 forming the interior. +The convex-hull surface area is 962.9 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.586, acylindricity γ = 0.245; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.00 Å (mean 9.54 ± 3.46). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. +The mean O–Ti–O bond angle is 105.6° (std 31.3°), spanning 21.6° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, 0.19, -0.95) - Axis 2: (0.10, -0.98, -0.17) - Axis 3: (0.96, 0.05, 0.28) + Axis 1: (-0.64, -0.73, -0.23) + Axis 2: (-0.69, 0.41, 0.60) + Axis 3: (0.35, -0.54, 0.76) Rotation applied: x=146.6°, y=21.8°, z=-153.8°. diff --git a/250K/text/rot_0.txt b/250K/text/rot_0.txt index 28231869bb0c21fba12fd85536997acb28f67f37..5eeb54a0e134be0fe1185ef033ed0be50937897d 100644 --- a/250K/text/rot_0.txt +++ b/250K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (25.38, 25.37, 32.08) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -0.57, 0.82) - Axis 2: (-0.36, 0.75, 0.55) - Axis 3: (0.93, 0.34, 0.15) + Axis 1: (-0.93, 0.21, 0.31) + Axis 2: (-0.18, -0.98, 0.12) + Axis 3: (0.33, 0.06, 0.94) Rotation applied: x=0°, y=0°, z=0°. diff --git a/250K/text/rot_1.txt b/250K/text/rot_1.txt index a102a22e0fd13d6a27f2786be5c7bc30900619f2..055df91ae861f9354909f792daec4bdcae27b360 100644 --- a/250K/text/rot_1.txt +++ b/250K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-88.18, 1.84, -21.18) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-46.07, -4.43, -13.23) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.86, 0.51) - Axis 2: (-0.43, 0.49, -0.76) - Axis 3: (0.90, 0.17, -0.40) + Axis 1: (0.38, 0.39, -0.84) + Axis 2: (0.65, -0.76, -0.06) + Axis 3: (0.66, 0.52, 0.54) Rotation applied: x=-169.4°, y=-37.5°, z=-150.2°. diff --git a/250K/text/rot_10.txt b/250K/text/rot_10.txt index 52970d81c706953b1a8febf63442a1b3fec960ac..f2ce58d9a9d87e6719ef3097583d4df1aa56168f 100644 --- a/250K/text/rot_10.txt +++ b/250K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (88.39, -3.03, 20.15) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (45.62, 1.74, 15.26) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.67, 0.74) - Axis 2: (0.74, 0.48, -0.46) - Axis 3: (-0.67, 0.56, -0.48) + Axis 1: (0.00, -0.79, 0.62) + Axis 2: (0.75, -0.41, -0.52) + Axis 3: (0.66, 0.47, 0.59) Rotation applied: x=-55.0°, y=-42.1°, z=-61.3°. diff --git a/250K/text/rot_11.txt b/250K/text/rot_11.txt index f7c9fe625e29a785f6e8282faa2b38b8ea706837..938ff85be55f6d7d40a809f51a7ce31fb885fb78 100644 --- a/250K/text/rot_11.txt +++ b/250K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (26.55, 41.19, 76.34) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (9.59, 25.45, 39.72) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.79, -0.01) - Axis 2: (0.79, 0.61, 0.12) - Axis 3: (-0.10, -0.06, 0.99) + Axis 1: (-0.56, -0.50, 0.66) + Axis 2: (-0.81, 0.17, -0.56) + Axis 3: (-0.16, 0.85, 0.50) Rotation applied: x=64.9°, y=-61.6°, z=-152.9°. diff --git a/250K/text/rot_12.txt b/250K/text/rot_12.txt index 9d7d76a9c89e95049c5d66c3370bfb0a3fcaf503..529bba3933bcf767f1bbcf38194a8eedba7a4ade 100644 --- a/250K/text/rot_12.txt +++ b/250K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-66.58, -19.94, 58.30) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-35.20, -4.98, 32.45) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.87, 0.50) - Axis 2: (-0.08, 0.49, -0.87) - Axis 3: (1.00, 0.09, -0.05) + Axis 1: (-0.79, 0.21, -0.57) + Axis 2: (0.40, 0.89, -0.22) + Axis 3: (0.47, -0.40, -0.79) Rotation applied: x=23.1°, y=13.5°, z=170.5°. diff --git a/250K/text/rot_13.txt b/250K/text/rot_13.txt index 7de0054838f1def2abe01b9d6beab6c6931bc58d..a2d2416c94f2cb710eb4066930cd3520fd99c955 100644 --- a/250K/text/rot_13.txt +++ b/250K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-8.03, -41.47, -80.28) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-0.40, -25.86, -40.60) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.73, -0.68, 0.09) - Axis 2: (-0.38, -0.30, 0.88) - Axis 3: (-0.57, -0.67, -0.48) + Axis 1: (-0.72, -0.66, 0.22) + Axis 2: (-0.51, 0.29, -0.81) + Axis 3: (-0.47, 0.70, 0.55) Rotation applied: x=-119.3°, y=6.9°, z=-127.9°. diff --git a/250K/text/rot_14.txt b/250K/text/rot_14.txt index 8490b3cc74eb7a79056b9e9aadca436eee0c4536..f77eb0796fe9dd02757762c304acc41ef145cedc 100644 --- a/250K/text/rot_14.txt +++ b/250K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-21.38, -49.28, 73.10) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-7.44, -22.95, 41.66) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.32, -0.63) - Axis 2: (0.27, -0.95, 0.19) - Axis 3: (-0.66, -0.04, 0.75) + Axis 1: (-0.71, 0.58, 0.39) + Axis 2: (0.61, 0.79, -0.07) + Axis 3: (0.35, -0.19, 0.92) Rotation applied: x=2.7°, y=-42.4°, z=153.2°. diff --git a/250K/text/rot_15.txt b/250K/text/rot_15.txt index fe89f90a733a46a423acbb8c99004a7770162e4c..cecffc75090b1d9ce9b75d5bdbafc20b4b55ef2d 100644 --- a/250K/text/rot_15.txt +++ b/250K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-53.04, -68.92, -25.80) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-25.31, -36.40, -18.76) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.05, 0.97) - Axis 2: (0.97, -0.04, 0.25) - Axis 3: (-0.06, -1.00, 0.04) + Axis 1: (-0.59, 0.77, -0.26) + Axis 2: (0.77, 0.42, -0.49) + Axis 3: (0.26, 0.49, 0.83) Rotation applied: x=158.1°, y=-3.4°, z=-71.6°. diff --git a/250K/text/rot_16.txt b/250K/text/rot_16.txt index 4bff26a1b80c58420dec9316c4da19807982eadb..70c0e18b4d0eb775e1bbdf419c6de359f70ea48e 100644 --- a/250K/text/rot_16.txt +++ b/250K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-88.65, -1.48, -19.18) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-47.89, 1.13, -4.76) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.19, 0.91) - Axis 2: (0.59, 0.81, 0.07) - Axis 3: (0.72, -0.56, 0.41) + Axis 1: (-0.12, 0.94, -0.32) + Axis 2: (-0.46, -0.33, -0.82) + Axis 3: (0.88, -0.05, -0.47) Rotation applied: x=-47.9°, y=16.8°, z=120.2°. diff --git a/250K/text/rot_17.txt b/250K/text/rot_17.txt index 86ef8daf92664479199129cc4e74ab627a183b78..218ebcc9976d07c8bcb4967852f07b73a606d817 100644 --- a/250K/text/rot_17.txt +++ b/250K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-62.96, 61.13, -22.95) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-29.00, 35.93, -13.63) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.79, 0.17) - Axis 2: (-0.56, 0.55, 0.62) - Axis 3: (-0.58, 0.27, -0.77) + Axis 1: (-0.10, -0.22, -0.97) + Axis 2: (-0.99, -0.05, 0.11) + Axis 3: (0.07, -0.97, 0.21) Rotation applied: x=74.6°, y=71.5°, z=160.5°. diff --git a/250K/text/rot_18.txt b/250K/text/rot_18.txt index f8b620f64b00f50179328c437567ad3283d75bbd..25d1e8dbf76cf2e43947c78a9903af6c548452fa 100644 --- a/250K/text/rot_18.txt +++ b/250K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (81.15, -35.57, -19.43) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (43.63, -19.82, -4.61) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, -0.12, 0.93) - Axis 2: (0.83, 0.49, -0.25) - Axis 3: (-0.43, 0.86, 0.28) + Axis 1: (0.26, 0.96, 0.10) + Axis 2: (0.48, -0.04, -0.88) + Axis 3: (0.84, -0.27, 0.47) Rotation applied: x=-54.6°, y=5.8°, z=-82.9°. diff --git a/250K/text/rot_19.txt b/250K/text/rot_19.txt index cb0d142b6bef689fa425495815094cc9eebd073b..d56061beba648dcb460fec52c805d9ebf4132a7b 100644 --- a/250K/text/rot_19.txt +++ b/250K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (42.35, -18.07, -78.16) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (25.05, -4.42, -40.86) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.88, 0.16) - Axis 2: (0.39, -0.03, 0.92) - Axis 3: (0.81, -0.47, -0.36) + Axis 1: (-0.83, 0.42, -0.36) + Axis 2: (0.13, 0.78, 0.62) + Axis 3: (0.54, 0.47, -0.70) Rotation applied: x=-134.1°, y=0.7°, z=-22.3°. diff --git a/250K/text/rot_2.txt b/250K/text/rot_2.txt index 671b409605c2b57395b67ddc17defb7b2ddd6c63..05d9c666eb3bf600c43fdc42e0a24ba2a55eb7cf 100644 --- a/250K/text/rot_2.txt +++ b/250K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (50.49, 42.53, 62.22) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (22.96, 26.92, 32.64) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.90, -0.01) - Axis 2: (0.89, 0.44, -0.14) - Axis 3: (0.12, 0.07, 0.99) + Axis 1: (-0.47, -0.30, 0.83) + Axis 2: (-0.87, 0.28, -0.40) + Axis 3: (0.11, 0.91, 0.39) Rotation applied: x=74.2°, y=-76.0°, z=-173.1°. diff --git a/250K/text/rot_20.txt b/250K/text/rot_20.txt index 18273386d5d9679350943aa23f5076ba2c5d705c..04133ae0a9ad6653cf97faa1eee86e3f2004a788 100644 --- a/250K/text/rot_20.txt +++ b/250K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-14.57, -27.82, 85.10) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-3.66, -18.79, 44.17) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.83, -0.00) - Axis 2: (0.78, 0.52, -0.34) - Axis 3: (0.28, 0.19, 0.94) + Axis 1: (-0.70, -0.54, -0.47) + Axis 2: (-0.69, 0.31, 0.65) + Axis 3: (0.21, -0.78, 0.59) Rotation applied: x=59.9°, y=-48.7°, z=27.3°. diff --git a/250K/text/rot_21.txt b/250K/text/rot_21.txt index 94d93a4dc1dac0cd0b01382b84dae0f3eae6d14e..f38f07901ac8e85d9a117423566a5ab2d5ee0954 100644 --- a/250K/text/rot_21.txt +++ b/250K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (74.94, -46.79, 20.56) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (37.54, -29.13, 7.71) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.89, -0.38) - Axis 2: (0.22, -0.43, 0.87) - Axis 3: (0.94, -0.13, -0.31) + Axis 1: (-0.57, -0.24, 0.79) + Axis 2: (-0.75, -0.25, -0.62) + Axis 3: (-0.35, 0.94, 0.04) Rotation applied: x=80.4°, y=38.9°, z=-2.6°. diff --git a/250K/text/rot_22.txt b/250K/text/rot_22.txt index 5ccd2a3ed97802899971012353e279d66187a914..0c8db02ad54ac7ccacc6e334fb2579428cc26158 100644 --- a/250K/text/rot_22.txt +++ b/250K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-1.12, -71.04, 56.39) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (2.17, -40.62, 25.73) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, -0.71, -0.62) - Axis 2: (-0.78, -0.58, 0.23) - Axis 3: (0.52, -0.40, 0.75) + Axis 1: (-0.89, -0.13, -0.45) + Axis 2: (-0.44, -0.09, 0.89) + Axis 3: (0.15, -0.99, -0.02) Rotation applied: x=108.8°, y=-34.9°, z=-15.6°. diff --git a/250K/text/rot_23.txt b/250K/text/rot_23.txt index 01545cde13bd0fe0c5245c8abb462f0bcbc2bb4e..a2907b344a8fc763d779b381ca652d35445afcc1 100644 --- a/250K/text/rot_23.txt +++ b/250K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-63.31, 63.95, -11.43) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-32.11, 35.85, -0.79) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, 0.40, 0.92) - Axis 2: (0.99, 0.12, -0.05) - Axis 3: (-0.13, 0.91, -0.40) + Axis 1: (-0.57, -0.73, 0.39) + Axis 2: (-0.65, 0.11, -0.75) + Axis 3: (-0.50, 0.68, 0.54) Rotation applied: x=-40.8°, y=18.7°, z=75.3°. diff --git a/250K/text/rot_24.txt b/250K/text/rot_24.txt index 6e7f36e518fbb2bfa04e05b21fa500b6fdde9cb0..afe28812ab0b6de0cde140b644b01bcb00ea2184 100644 --- a/250K/text/rot_24.txt +++ b/250K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (46.36, 5.01, 77.81) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (19.52, 1.83, 43.97) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.76, -0.01, -0.65) - Axis 2: (0.38, 0.82, 0.43) - Axis 3: (0.53, -0.57, 0.63) + Axis 1: (-0.19, 0.97, -0.14) + Axis 2: (0.97, 0.21, 0.14) + Axis 3: (-0.17, 0.11, 0.98) Rotation applied: x=10.7°, y=-28.5°, z=-69.9°. diff --git a/250K/text/rot_25.txt b/250K/text/rot_25.txt index ef7e88ec5ab455b68c7cb6e1123e30d858939727..85cc964792d5af2e0cbd010ce42b1b11ee8b8b67 100644 --- a/250K/text/rot_25.txt +++ b/250K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-17.70, -84.89, 26.61) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-4.52, -44.71, 17.27) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.20, -0.49) - Axis 2: (-0.11, 0.84, 0.54) - Axis 3: (0.52, 0.51, -0.69) + Axis 1: (-0.51, 0.19, 0.84) + Axis 2: (-0.73, -0.62, -0.31) + Axis 3: (-0.46, 0.76, -0.46) Rotation applied: x=-65.2°, y=-60.2°, z=-158.0°. diff --git a/250K/text/rot_26.txt b/250K/text/rot_26.txt index e1968981e286e8958adcc6ff18206af896d3be90..2d446e8a4556acbb9d2d21eaaca5a9ccb57c8316 100644 --- a/250K/text/rot_26.txt +++ b/250K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (24.52, 37.56, 78.85) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (8.46, 17.18, 44.17) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.26, 0.56) - Axis 2: (-0.12, 0.95, 0.28) - Axis 3: (-0.61, 0.15, -0.78) + Axis 1: (-0.58, 0.73, -0.36) + Axis 2: (0.72, 0.67, 0.18) + Axis 3: (-0.37, 0.15, 0.92) Rotation applied: x=11.6°, y=-41.7°, z=-42.5°. diff --git a/250K/text/rot_27.txt b/250K/text/rot_27.txt index e993e8446eaf43b915a9d541300617401c9a5c22..6a5639acd64c0ba471cac62c48d2d3a402b114e7 100644 --- a/250K/text/rot_27.txt +++ b/250K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (45.58, 14.09, -77.15) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (19.56, 5.27, -43.67) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.46, -0.64) - Axis 2: (-0.77, 0.53, 0.35) - Axis 3: (-0.18, -0.71, 0.68) + Axis 1: (-0.34, 0.91, -0.23) + Axis 2: (0.94, 0.32, -0.13) + Axis 3: (0.04, 0.26, 0.97) Rotation applied: x=-171.3°, y=33.5°, z=100.8°. diff --git a/250K/text/rot_28.txt b/250K/text/rot_28.txt index 508a556d942290b3d3a968152059c2514ca2c3f3..7033d8009c69cdbde2061736be9957df3003f733 100644 --- a/250K/text/rot_28.txt +++ b/250K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-10.86, 65.37, -61.95) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-1.16, 32.41, -35.58) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.14, 0.54) - Axis 2: (-0.22, -0.97, -0.10) - Axis 3: (0.51, -0.20, 0.84) + Axis 1: (-0.58, -0.49, -0.65) + Axis 2: (-0.64, 0.77, 0.00) + Axis 3: (-0.50, -0.42, 0.76) Rotation applied: x=169.1°, y=58.6°, z=-160.8°. diff --git a/250K/text/rot_29.txt b/250K/text/rot_29.txt index 45debf97514980fd5e0d4e41eeef4d3bad2ee960..4c5aa507b364b443685d092756a2556b9ed436d8 100644 --- a/250K/text/rot_29.txt +++ b/250K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (81.55, -2.54, -39.65) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (41.22, -5.79, -24.18) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, 0.84, 0.53) - Axis 2: (0.85, -0.35, 0.39) - Axis 3: (0.51, 0.42, -0.75) + Axis 1: (0.18, -0.59, 0.79) + Axis 2: (0.82, 0.53, 0.21) + Axis 3: (-0.54, 0.61, 0.58) Rotation applied: x=133.9°, y=61.5°, z=70.0°. diff --git a/250K/text/rot_3.txt b/250K/text/rot_3.txt index 716713bcb0973a15335e66a467c238634280272b..ebdd482a7f91f73352bc291a49ddfd6d84dd40f0 100644 --- a/250K/text/rot_3.txt +++ b/250K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-33.77, -8.79, 83.73) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-18.82, 1.07, 44.29) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.96, 0.24) - Axis 2: (-0.51, 0.15, -0.85) - Axis 3: (0.85, 0.22, -0.48) + Axis 1: (-0.97, -0.12, -0.22) + Axis 2: (-0.03, -0.81, 0.58) + Axis 3: (-0.25, 0.57, 0.78) Rotation applied: x=41.9°, y=-9.0°, z=-175.6°. diff --git a/250K/text/rot_30.txt b/250K/text/rot_30.txt index 3faf712c106cf3cddf922b073a06f7c743f8e59d..6af491f005fe530409444d38155385467329c1ee 100644 --- a/250K/text/rot_30.txt +++ b/250K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (80.67, -23.31, 34.31) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (44.94, -11.48, 12.88) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.04, 0.84) - Axis 2: (-0.31, 0.92, -0.24) - Axis 3: (0.78, 0.39, 0.48) + Axis 1: (-0.34, -0.91, -0.25) + Axis 2: (0.22, -0.34, 0.92) + Axis 3: (0.91, -0.26, -0.31) Rotation applied: x=120.5°, y=-17.4°, z=46.6°. diff --git a/250K/text/rot_31.txt b/250K/text/rot_31.txt index 9baa8df5442f15d7ddf1232722cc47f1e5ebe174..1d2a895ca3ef7d2e89fc01fd9d6a866adb6848e9 100644 --- a/250K/text/rot_31.txt +++ b/250K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-81.80, -0.98, -39.19) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-43.94, -5.93, -18.74) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.96, 0.13) - Axis 2: (0.20, 0.08, 0.98) - Axis 3: (0.95, -0.26, -0.17) + Axis 1: (-0.56, 0.31, 0.77) + Axis 2: (0.42, -0.69, 0.59) + Axis 3: (0.71, 0.65, 0.25) Rotation applied: x=-118.4°, y=-31.6°, z=166.3°. diff --git a/250K/text/rot_32.txt b/250K/text/rot_32.txt index 5e51e692fe0fb3f416a8beaf460b8d50a100ac90..dc50a13b2cf6402ed32edc2dce576f41bc2b5513 100644 --- a/250K/text/rot_32.txt +++ b/250K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (6.90, 90.32, 4.84) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-1.44, 48.12, -0.19) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.26, -0.57) - Axis 2: (0.60, 0.59, -0.54) - Axis 3: (-0.20, 0.76, 0.61) + Axis 1: (-0.49, 0.16, 0.85) + Axis 2: (-0.76, -0.55, -0.34) + Axis 3: (-0.42, 0.82, -0.39) Rotation applied: x=169.6°, y=-46.4°, z=131.4°. diff --git a/250K/text/rot_33.txt b/250K/text/rot_33.txt index 899c6567a9d97e3c31a904e37f74b8ade939217d..49a05306e494e6fb6831a46989779fe4234cbd76 100644 --- a/250K/text/rot_33.txt +++ b/250K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (54.39, -72.48, 4.21) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (32.18, -35.76, -1.70) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.21, 0.75) - Axis 2: (0.17, 0.90, 0.39) - Axis 3: (0.76, -0.37, 0.53) + Axis 1: (-0.64, -0.31, -0.70) + Axis 2: (-0.13, -0.86, 0.50) + Axis 3: (-0.76, 0.41, 0.51) Rotation applied: x=157.7°, y=-35.3°, z=-0.2°. diff --git a/250K/text/rot_34.txt b/250K/text/rot_34.txt index 3ed57c934c80aa81fff4b184ca83516ea855cb2c..7b89362d2be9dcfa3a2d756daa6e2b0c29a77b4f 100644 --- a/250K/text/rot_34.txt +++ b/250K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (41.50, 80.62, 2.70) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (26.88, 39.94, -0.01) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.30, 0.10) - Axis 2: (0.25, 0.52, 0.81) - Axis 3: (0.19, 0.80, -0.57) + Axis 1: (0.09, -0.27, 0.96) + Axis 2: (-0.37, 0.89, 0.28) + Axis 3: (0.93, 0.38, 0.02) Rotation applied: x=59.6°, y=56.4°, z=74.0°. diff --git a/250K/text/rot_35.txt b/250K/text/rot_35.txt index bd6d3931912e7cc6d832b389edf6aaa8f1860f37..89e330d5c85566b66e8a28509f924a60ddf80968 100644 --- a/250K/text/rot_35.txt +++ b/250K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (31.60, -31.38, 79.03) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (16.27, -21.96, 39.63) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.98, 0.14) - Axis 2: (0.49, 0.06, -0.87) - Axis 3: (0.86, -0.19, 0.48) + Axis 1: (-0.98, 0.04, 0.21) + Axis 2: (0.20, 0.50, 0.84) + Axis 3: (0.08, -0.86, 0.50) Rotation applied: x=64.0°, y=-6.9°, z=-13.0°. diff --git a/250K/text/rot_36.txt b/250K/text/rot_36.txt index c4f9bfbaefa0a67b5dc723bc0d06d46a970a185d..908a5270431eef902da3e34d0c712f017c0ca12a 100644 --- a/250K/text/rot_36.txt +++ b/250K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-61.62, 65.22, 13.31) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-30.27, 37.34, 2.55) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.69, -0.64) - Axis 2: (0.01, -0.68, -0.73) - Axis 3: (0.94, -0.24, 0.24) + Axis 1: (-0.72, -0.32, -0.62) + Axis 2: (-0.67, 0.09, 0.73) + Axis 3: (0.18, -0.94, 0.28) Rotation applied: x=100.8°, y=32.1°, z=178.0°. diff --git a/250K/text/rot_37.txt b/250K/text/rot_37.txt index 09e4a0994dfebb2bbe30fd2996ead41ac1343a69..d08b7e1a8feb3194f986cce917b0f868b87a610c 100644 --- a/250K/text/rot_37.txt +++ b/250K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (20.63, -68.78, 55.43) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (8.34, -33.44, 33.61) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.40, 0.88) - Axis 2: (0.90, -0.22, 0.38) - Axis 3: (0.35, 0.89, -0.30) + Axis 1: (-0.84, -0.54, -0.08) + Axis 2: (-0.54, 0.82, 0.19) + Axis 3: (0.03, -0.20, 0.98) Rotation applied: x=-6.6°, y=-12.0°, z=-133.0°. diff --git a/250K/text/rot_38.txt b/250K/text/rot_38.txt index 49529435ccab7c3a9ab68d7e7f4659310bf26688..2e6494bc2032c679ae1af853cca50623f8f0db60 100644 --- a/250K/text/rot_38.txt +++ b/250K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (45.19, 20.94, 75.81) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (24.20, 16.54, 38.18) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.94, 0.22) - Axis 2: (-0.95, 0.22, -0.22) - Axis 3: (-0.16, 0.26, 0.95) + Axis 1: (-0.77, 0.28, 0.58) + Axis 2: (0.32, -0.61, 0.73) + Axis 3: (0.56, 0.74, 0.37) Rotation applied: x=82.0°, y=-52.2°, z=139.9°. diff --git a/250K/text/rot_39.txt b/250K/text/rot_39.txt index 73bba982cc5bff584ff8468ebbb8695befc0fd7d..3b6cde12586d2416449817a4e77d37b8b535cdfb 100644 --- a/250K/text/rot_39.txt +++ b/250K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (35.83, -76.04, 34.09) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (16.11, -43.17, 13.93) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, 0.68, 0.53) - Axis 2: (0.26, 0.47, -0.85) - Axis 3: (0.82, -0.57, -0.06) + Axis 1: (-0.82, 0.07, 0.57) + Axis 2: (0.56, -0.12, 0.82) + Axis 3: (-0.12, -0.99, -0.06) Rotation applied: x=88.5°, y=23.5°, z=-26.6°. diff --git a/250K/text/rot_4.txt b/250K/text/rot_4.txt index 4cac7bc57953ead74aa869fd885b22f1867cda55..458f893c54a4b6e943d6c39eab18b11c9ccd37bb 100644 --- a/250K/text/rot_4.txt +++ b/250K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (55.80, 65.81, -28.01) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (31.08, 35.56, -9.29) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, 0.37, 0.88) - Axis 2: (-0.25, 0.92, -0.30) - Axis 3: (0.92, 0.14, -0.36) + Axis 1: (-0.84, 0.53, 0.12) + Axis 2: (-0.11, -0.38, 0.92) + Axis 3: (0.54, 0.75, 0.38) Rotation applied: x=-59.1°, y=9.2°, z=-10.3°. diff --git a/250K/text/rot_40.txt b/250K/text/rot_40.txt index ee1c337a6c07ac474cbe7c4420ba3415e8dd8692..5e2683d7822f381874875ec6e4ce1273bc7669f1 100644 --- a/250K/text/rot_40.txt +++ b/250K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (25.40, 48.75, -72.16) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (18.82, 25.83, -36.00) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.23, -0.27) - Axis 2: (0.19, -0.97, 0.17) - Axis 3: (-0.30, 0.11, 0.95) + Axis 1: (-0.29, 0.74, 0.61) + Axis 2: (-0.57, 0.38, -0.73) + Axis 3: (0.77, 0.56, -0.31) Rotation applied: x=-91.4°, y=52.9°, z=-46.0°. diff --git a/250K/text/rot_41.txt b/250K/text/rot_41.txt index bc8799670d5c5522ca2f2ee41b3a9beccffefd53..011ca047997171f3763eeb1900f872ad00b3bd28 100644 --- a/250K/text/rot_41.txt +++ b/250K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (84.17, -3.94, 33.59) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (44.94, 3.63, 16.87) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, 0.93, -0.20) - Axis 2: (-0.81, 0.37, 0.45) - Axis 3: (-0.49, -0.03, -0.87) + Axis 1: (-0.19, 0.20, 0.96) + Axis 2: (-0.53, 0.80, -0.28) + Axis 3: (0.83, 0.56, 0.05) Rotation applied: x=166.5°, y=-73.0°, z=50.1°. diff --git a/250K/text/rot_42.txt b/250K/text/rot_42.txt index 96d134c1dcb29f0de90f8f5732f3017c73fbfd41..1084d7943f6cc7f88035fe234947db5eb5ea1931 100644 --- a/250K/text/rot_42.txt +++ b/250K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (75.27, 50.43, -4.44) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (39.29, 26.60, -8.13) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.01, 0.99) - Axis 2: (0.94, -0.30, 0.15) - Axis 3: (0.30, 0.95, 0.03) + Axis 1: (-0.41, 0.91, -0.01) + Axis 2: (-0.61, -0.29, -0.74) + Axis 3: (0.68, 0.30, -0.67) Rotation applied: x=136.4°, y=5.5°, z=92.7°. diff --git a/250K/text/rot_43.txt b/250K/text/rot_43.txt index a20cca4ebbffaebaa9568bdbed36d54a1899c4dc..da7b02b90a837f3eaca4dd669f7ee04ff30a0e9b 100644 --- a/250K/text/rot_43.txt +++ b/250K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-71.52, 46.82, 30.35) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-34.51, 26.64, 20.42) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.31, 0.88) - Axis 2: (-0.81, -0.36, 0.46) - Axis 3: (-0.46, 0.88, -0.12) + Axis 1: (-0.17, -0.87, 0.45) + Axis 2: (0.94, -0.00, 0.34) + Axis 3: (-0.30, 0.48, 0.82) Rotation applied: x=-11.3°, y=12.4°, z=96.6°. diff --git a/250K/text/rot_44.txt b/250K/text/rot_44.txt index 3c31c50ef679e86b33ffd95e99be8b984ef6d9f1..0e09a2fb1f4c51c791771cfbe2cd302e1dd4c791 100644 --- a/250K/text/rot_44.txt +++ b/250K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-53.69, -63.95, 35.45) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-29.60, -30.15, 23.07) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.43, 0.88) - Axis 2: (-0.28, 0.83, -0.47) - Axis 3: (0.93, 0.35, 0.06) + Axis 1: (-0.87, 0.26, -0.42) + Axis 2: (0.14, 0.94, 0.31) + Axis 3: (0.47, 0.21, -0.86) Rotation applied: x=-9.4°, y=9.2°, z=179.7°. diff --git a/250K/text/rot_45.txt b/250K/text/rot_45.txt index 44bb4117cb5acef9db6980db00e380e2ce6fe943..c09d23a584ed7d3a0fe4e3898930e69fa0dee517 100644 --- a/250K/text/rot_45.txt +++ b/250K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-33.82, -1.20, 84.16) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-22.50, -3.46, 42.42) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.36, -0.19) - Axis 2: (-0.40, 0.77, 0.50) - Axis 3: (0.03, -0.53, 0.85) + Axis 1: (-0.35, 0.88, -0.31) + Axis 2: (-0.36, -0.43, -0.83) + Axis 3: (0.86, 0.18, -0.47) Rotation applied: x=72.1°, y=-36.2°, z=-82.2°. diff --git a/250K/text/rot_46.txt b/250K/text/rot_46.txt index 513d93b91030979996ad5bbb79f3e57ba040a7ce..273b99cf5c5a21649e8e64c4163dd79a7914c820 100644 --- a/250K/text/rot_46.txt +++ b/250K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-30.53, -47.88, 70.74) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-16.06, -20.43, 40.52) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.69, 0.72) - Axis 2: (-0.52, 0.64, -0.56) - Axis 3: (0.85, 0.33, -0.41) + Axis 1: (-0.98, 0.14, -0.12) + Axis 2: (0.15, 0.99, -0.07) + Axis 3: (-0.11, 0.09, 0.99) Rotation applied: x=9.0°, y=-13.2°, z=-178.6°. diff --git a/250K/text/rot_47.txt b/250K/text/rot_47.txt index 6b0988dadbd648952bd381e074653f03e4f94cb3..4db6f34a52724e28e47c544668ee922bd646b4c2 100644 --- a/250K/text/rot_47.txt +++ b/250K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-62.19, 65.63, 7.32) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-36.89, 30.85, 2.20) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.47, -0.40) - Axis 2: (0.14, -0.77, 0.62) - Axis 3: (-0.60, 0.44, 0.67) + Axis 1: (-0.30, -0.16, 0.94) + Axis 2: (0.13, 0.97, 0.20) + Axis 3: (0.95, -0.18, 0.27) Rotation applied: x=-178.3°, y=-55.3°, z=170.6°. diff --git a/250K/text/rot_48.txt b/250K/text/rot_48.txt index 51a9ebe72ca7986c4159634f29f1915b3264182d..b6f418a12174ec30ecbbca0b6975cd3006c5ee24 100644 --- a/250K/text/rot_48.txt +++ b/250K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-2.03, 17.58, 88.97) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-0.29, 3.63, 48.00) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.93, 0.36) - Axis 2: (0.80, -0.22, -0.55) - Axis 3: (0.60, 0.28, 0.75) + Axis 1: (-0.98, -0.12, -0.17) + Axis 2: (-0.19, 0.86, 0.47) + Axis 3: (-0.09, -0.49, 0.87) Rotation applied: x=33.2°, y=-31.7°, z=7.7°. diff --git a/250K/text/rot_49.txt b/250K/text/rot_49.txt index 1851a418642af0377c14bf14848276f52c438891..4732a13fafb4ef4d6ea166daa5c07fdde407d8e4 100644 --- a/250K/text/rot_49.txt +++ b/250K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-50.14, -37.49, -65.64) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-22.23, -23.65, -35.55) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.64, 0.38) - Axis 2: (-0.17, 0.37, -0.92) - Axis 3: (0.73, 0.67, 0.14) + Axis 1: (-0.47, -0.70, 0.53) + Axis 2: (-0.88, 0.31, -0.37) + Axis 3: (-0.10, 0.64, 0.76) Rotation applied: x=-148.2°, y=-10.1°, z=-125.0°. diff --git a/250K/text/rot_5.txt b/250K/text/rot_5.txt index 6c97155a031f6eb417b5033883781d0bfaf23da9..a4ba812735e682155ec8825b7bacfd34505eb118 100644 --- a/250K/text/rot_5.txt +++ b/250K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-2.58, 12.11, -89.86) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (3.29, 9.83, -47.01) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.71, 0.09) - Axis 2: (-0.65, 0.56, -0.52) - Axis 3: (-0.31, 0.42, 0.85) + Axis 1: (-0.62, 0.73, 0.28) + Axis 2: (0.68, 0.32, 0.66) + Axis 3: (-0.39, -0.60, 0.70) Rotation applied: x=-128.4°, y=37.8°, z=-43.2°. diff --git a/250K/text/rot_50.txt b/250K/text/rot_50.txt index 5d30dc5482a158827e77cc6f94edd7986a80aec3..040c6035522ec05560369dac26d6ebb8f43310d5 100644 --- a/250K/text/rot_50.txt +++ b/250K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-27.77, -34.86, -79.00) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-10.48, -22.40, -41.30) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.66, 0.16) - Axis 2: (-0.14, -0.38, 0.91) - Axis 3: (0.66, 0.65, 0.38) + Axis 1: (-0.64, -0.69, 0.34) + Axis 2: (-0.70, 0.34, -0.62) + Axis 3: (-0.32, 0.64, 0.70) Rotation applied: x=-133.8°, y=1.8°, z=-128.1°. diff --git a/250K/text/rot_51.txt b/250K/text/rot_51.txt index e1d0aada36a6bcd8552692be8808df46613fa0d1..3127a39ba1fc3d9465bd46e233e5583929b2b763 100644 --- a/250K/text/rot_51.txt +++ b/250K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-63.61, -53.64, -36.12) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-36.74, -27.64, -14.26) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.60, 0.10, -0.79) - Axis 2: (0.04, -0.99, -0.10) - Axis 3: (0.80, -0.03, 0.60) + Axis 1: (-0.58, 0.69, -0.43) + Axis 2: (-0.02, 0.51, 0.86) + Axis 3: (0.82, 0.51, -0.28) Rotation applied: x=-55.6°, y=27.7°, z=154.4°. diff --git a/250K/text/rot_52.txt b/250K/text/rot_52.txt index 0e21ff01f6160721175bd7b2e437b1aed5bd8032..18c48d1b17992e3aa708853451d3986f1273b242 100644 --- a/250K/text/rot_52.txt +++ b/250K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-25.29, -82.45, -28.13) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-7.76, -44.88, -15.57) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.35, 0.31) - Axis 2: (0.40, 0.24, 0.88) - Axis 3: (-0.24, -0.90, 0.35) + Axis 1: (0.04, -0.49, 0.87) + Axis 2: (0.92, 0.35, 0.16) + Axis 3: (-0.39, 0.80, 0.46) Rotation applied: x=-151.8°, y=-38.7°, z=-90.7°. diff --git a/250K/text/rot_53.txt b/250K/text/rot_53.txt index 13ff1e58fe7c627d76ab8fc32a560b087f6629f0..ae4abbf5a4e7b80cbd0c12379e99ccd382776dd9 100644 --- a/250K/text/rot_53.txt +++ b/250K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-84.14, 29.02, -17.51) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-43.72, 19.45, -5.23) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.67, 0.74) - Axis 2: (0.86, 0.43, -0.27) - Axis 3: (-0.50, 0.60, -0.62) + Axis 1: (-0.20, -0.69, 0.69) + Axis 2: (0.69, 0.40, 0.61) + Axis 3: (0.70, -0.60, -0.40) Rotation applied: x=-32.5°, y=38.4°, z=102.2°. diff --git a/250K/text/rot_54.txt b/250K/text/rot_54.txt index 1b20cbf5a13c9ab1b03b6012096c7ed91197ab1a..0e7a26dc8e7c73ebe74bab03e9bb44477fe7ecc7 100644 --- a/250K/text/rot_54.txt +++ b/250K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-27.05, 23.89, -83.22) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-18.47, 8.62, -43.61) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.72, -0.17) - Axis 2: (-0.45, 0.22, 0.87) - Axis 3: (-0.58, 0.66, -0.47) + Axis 1: (-0.69, 0.68, 0.24) + Axis 2: (-0.42, -0.65, 0.64) + Axis 3: (0.59, 0.34, 0.73) Rotation applied: x=-134.1°, y=7.8°, z=139.6°. diff --git a/250K/text/rot_55.txt b/250K/text/rot_55.txt index 9f5a2e1f1399692da898287dde52d7183919abbe..faf2360d184ba95f6b420971f16a41785be2e45a 100644 --- a/250K/text/rot_55.txt +++ b/250K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (28.00, -36.56, -78.15) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (16.81, -23.85, -38.29) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.78, -0.35) - Axis 2: (0.79, 0.28, -0.55) - Axis 3: (0.33, 0.56, 0.76) + Axis 1: (-0.80, -0.55, -0.22) + Axis 2: (0.02, -0.39, 0.92) + Axis 3: (-0.60, 0.73, 0.33) Rotation applied: x=-98.3°, y=28.7°, z=-129.0°. diff --git a/250K/text/rot_56.txt b/250K/text/rot_56.txt index 26cef1a0bd2f557e400786cf263329c9e88b2909..9ee29d19bd7eda2bf89ed25da36c9db4d641a9dc 100644 --- a/250K/text/rot_56.txt +++ b/250K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (70.86, -44.26, -35.34) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (39.61, -18.28, -20.36) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, 0.75, -0.48) - Axis 2: (0.02, -0.54, -0.84) - Axis 3: (0.89, -0.37, 0.26) + Axis 1: (-0.62, -0.04, -0.78) + Axis 2: (-0.15, 0.99, 0.07) + Axis 3: (0.77, 0.16, -0.62) Rotation applied: x=-161.6°, y=-30.4°, z=-6.1°. diff --git a/250K/text/rot_57.txt b/250K/text/rot_57.txt index a1981d16f37b2e304914ff9ac2cca2a3d542597d..409f790524817a77165ec9836e21f6a2430bdc51 100644 --- a/250K/text/rot_57.txt +++ b/250K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-14.27, -26.69, -85.51) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-12.13, -10.56, -45.37) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.44, -0.17) - Axis 2: (0.38, 0.87, 0.30) - Axis 3: (0.28, 0.21, -0.94) + Axis 1: (-0.52, -0.71, 0.48) + Axis 2: (-0.48, 0.71, 0.53) + Axis 3: (-0.71, 0.04, -0.70) Rotation applied: x=-135.0°, y=50.7°, z=58.3°. diff --git a/250K/text/rot_58.txt b/250K/text/rot_58.txt index 6be2bda0a3246a1d497b83fcbc1e8cfd1a413dea..cc1a56cea83b343f99ef70190aa1bd83d5c5e53b 100644 --- a/250K/text/rot_58.txt +++ b/250K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-86.46, 22.31, -15.96) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-46.34, 12.75, -2.75) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.08, 0.94) - Axis 2: (0.75, 0.62, 0.21) - Axis 3: (0.57, -0.78, 0.26) + Axis 1: (-0.10, -0.99, 0.12) + Axis 2: (0.51, 0.05, 0.86) + Axis 3: (0.85, -0.15, -0.50) Rotation applied: x=-52.0°, y=5.7°, z=106.3°. diff --git a/250K/text/rot_59.txt b/250K/text/rot_59.txt index 6fae91b77dc7d1fdc92949445e6a53e8ad5f5de2..79dc421ca620142add6a1fd7a1517181a256520d 100644 --- a/250K/text/rot_59.txt +++ b/250K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (53.29, 63.09, 37.52) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (27.21, 36.69, 15.19) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.64, 0.76) - Axis 2: (-1.00, 0.02, -0.07) - Axis 3: (-0.03, 0.76, 0.64) + Axis 1: (-0.69, 0.54, 0.48) + Axis 2: (0.54, -0.05, 0.84) + Axis 3: (-0.48, -0.84, 0.25) Rotation applied: x=124.9°, y=-31.1°, z=116.8°. diff --git a/250K/text/rot_6.txt b/250K/text/rot_6.txt index 9719aeb4ba6fa665a375247717efdae5a2947d86..2876c849c5403fa4f5b730a1e38ea42cdc8f8bfa 100644 --- a/250K/text/rot_6.txt +++ b/250K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (49.92, -51.41, -55.61) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (22.87, -31.62, -28.18) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.90, 0.19) - Axis 2: (-0.91, 0.37, -0.18) - Axis 3: (-0.09, 0.24, 0.97) + Axis 1: (-0.51, 0.13, -0.85) + Axis 2: (0.85, 0.23, -0.48) + Axis 3: (-0.14, 0.96, 0.23) Rotation applied: x=-70.1°, y=71.4°, z=-150.3°. diff --git a/250K/text/rot_60.txt b/250K/text/rot_60.txt index 4612c916c73e231f788d79aa2eb439f0b3e9bf83..90c54c44f14837d9feca05af8851d2d50fa44875 100644 --- a/250K/text/rot_60.txt +++ b/250K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-55.69, -51.81, -49.43) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-33.82, -25.57, -22.79) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.09, 0.54) - Axis 2: (-0.08, -1.00, 0.03) - Axis 3: (0.54, -0.02, 0.84) + Axis 1: (0.29, -0.67, 0.68) + Axis 2: (-0.23, 0.64, 0.73) + Axis 3: (0.93, 0.37, -0.04) Rotation applied: x=-59.5°, y=48.9°, z=144.2°. diff --git a/250K/text/rot_61.txt b/250K/text/rot_61.txt index 6da4f59e9fb6ee3ef36b67fb669dcb11480411de..19b0b2a64ce64486e0a83cc8d478549d02f89df0 100644 --- a/250K/text/rot_61.txt +++ b/250K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-14.10, 57.23, 68.95) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-12.91, 30.88, 34.60) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.33, -0.24) - Axis 2: (0.32, 0.94, 0.08) - Axis 3: (0.25, -0.01, -0.97) + Axis 1: (-0.35, -0.64, 0.68) + Axis 2: (0.66, 0.35, 0.67) + Axis 3: (0.67, -0.68, -0.30) Rotation applied: x=91.0°, y=-58.6°, z=-143.6°. diff --git a/250K/text/rot_62.txt b/250K/text/rot_62.txt index a75addc83132d6d4f067e66100903c1ff470f637..6c1c3041b3c72c87cc4ef2c207bee518f0a7b9d8 100644 --- a/250K/text/rot_62.txt +++ b/250K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-71.65, 53.24, 16.14) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-34.21, 32.21, 10.44) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, 0.75, 0.48) - Axis 2: (0.66, 0.08, -0.75) - Axis 3: (0.60, -0.66, 0.46) + Axis 1: (0.04, -0.50, 0.87) + Axis 2: (0.97, 0.21, 0.08) + Axis 3: (-0.23, 0.84, 0.49) Rotation applied: x=10.1°, y=41.2°, z=112.4°. diff --git a/250K/text/rot_63.txt b/250K/text/rot_63.txt index 6e3de30f2a2b22c4a132ff9d88a18b3abed05a55..1189cd40747d840e320af17ffcd502ef810c8602 100644 --- a/250K/text/rot_63.txt +++ b/250K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (89.83, -12.56, 0.77) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (46.53, -12.22, 1.65) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.94, 0.35) - Axis 2: (0.64, 0.29, 0.71) - Axis 3: (0.76, -0.20, -0.61) + Axis 1: (-0.14, 0.28, 0.95) + Axis 2: (0.73, 0.68, -0.09) + Axis 3: (0.67, -0.68, 0.29) Rotation applied: x=12.5°, y=53.3°, z=-36.4°. diff --git a/250K/text/rot_64.txt b/250K/text/rot_64.txt index bfbbec36c8d7bc962f7af6e4156ce4d49625817d..6d7db668818834bc7734ed7d8c4478592e8c3dac 100644 --- a/250K/text/rot_64.txt +++ b/250K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-20.29, -51.85, -71.61) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-5.41, -29.71, -37.49) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.40, 0.18) - Axis 2: (0.06, -0.29, 0.96) - Axis 3: (0.44, 0.87, 0.23) + Axis 1: (-0.34, -0.81, 0.47) + Axis 2: (-0.82, 0.01, -0.57) + Axis 3: (-0.46, 0.58, 0.67) Rotation applied: x=-135.6°, y=-6.6°, z=-108.6°. diff --git a/250K/text/rot_65.txt b/250K/text/rot_65.txt index f2966c6da285fe1a137ca5ddb46bcf0c4dbf54b4..cdac4f4345da6d5555a478fae50d162e4df99aba 100644 --- a/250K/text/rot_65.txt +++ b/250K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-77.56, -39.17, -26.05) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-39.17, -25.61, -11.27) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, 0.95, -0.25) - Axis 2: (-0.25, -0.29, -0.92) - Axis 3: (0.95, 0.12, -0.29) + Axis 1: (-0.55, 0.16, 0.82) + Axis 2: (0.73, -0.37, 0.57) + Axis 3: (-0.40, -0.91, -0.09) Rotation applied: x=-109.8°, y=-38.7°, z=-174.3°. diff --git a/250K/text/rot_66.txt b/250K/text/rot_66.txt index 429b6738a2c7e9c3757cf6ddff9984cd705507e3..afab3c730a44aca9470b7b2890e0265be1c91177 100644 --- a/250K/text/rot_66.txt +++ b/250K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-64.44, 31.31, -55.64) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-30.02, 17.07, -33.53) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.28, 0.77) - Axis 2: (-0.43, 0.90, 0.02) - Axis 3: (0.70, 0.32, 0.63) + Axis 1: (-0.28, -0.86, -0.43) + Axis 2: (-0.96, 0.21, 0.20) + Axis 3: (0.08, -0.47, 0.88) Rotation applied: x=161.5°, y=40.8°, z=-127.3°. diff --git a/250K/text/rot_67.txt b/250K/text/rot_67.txt index caa0702f4701f353298a60a63127781ed10bcc5b..f5f9cc9a99326b40297ab44e110028b819bf1cd0 100644 --- a/250K/text/rot_67.txt +++ b/250K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (6.55, -61.55, 66.31) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (6.88, -28.84, 37.93) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.44, -0.57) - Axis 2: (0.53, -0.85, -0.01) - Axis 3: (0.47, 0.31, -0.82) + Axis 1: (-0.75, 0.30, 0.58) + Axis 2: (-0.36, -0.93, 0.03) + Axis 3: (0.55, -0.19, 0.81) Rotation applied: x=-5.2°, y=-54.3°, z=175.2°. diff --git a/250K/text/rot_68.txt b/250K/text/rot_68.txt index b3ef04d2538fc8a2594c40c52006b4a8694160d2..4f70221228c8c9ef8dd6d61c8dcd2730f2111829 100644 --- a/250K/text/rot_68.txt +++ b/250K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-9.81, -55.00, 71.46) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-10.72, -27.38, 38.11) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.27, 0.29) - Axis 2: (0.34, 0.15, 0.93) - Axis 3: (0.20, 0.95, -0.23) + Axis 1: (-0.32, -0.82, -0.47) + Axis 2: (0.69, -0.54, 0.48) + Axis 3: (0.65, 0.17, -0.74) Rotation applied: x=37.5°, y=5.8°, z=-112.5°. diff --git a/250K/text/rot_69.txt b/250K/text/rot_69.txt index 27b74eecc9a98000cbe37f9ec43642bef61e3f9e..556136c5e73e4431297ac4891c2638f1af0e9e55 100644 --- a/250K/text/rot_69.txt +++ b/250K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-80.93, -40.09, -8.46) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-41.84, -21.52, -10.18) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.02, 1.00) - Axis 2: (0.90, -0.43, -0.06) - Axis 3: (0.43, 0.90, -0.05) + Axis 1: (0.28, -0.96, 0.06) + Axis 2: (-0.70, -0.16, 0.70) + Axis 3: (0.66, 0.24, 0.71) Rotation applied: x=141.0°, y=2.7°, z=-94.8°. diff --git a/250K/text/rot_7.txt b/250K/text/rot_7.txt index 533224c8878cf4e60819b6c2803a2a32b60c30a3..74e6effb750034ea8011b64f3d051f537cc1534c 100644 --- a/250K/text/rot_7.txt +++ b/250K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-64.58, -51.40, 37.62) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-33.90, -23.76, 24.57) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, 0.38, 0.92) - Axis 2: (-0.10, 0.92, -0.38) - Axis 3: (0.99, 0.10, -0.04) + Axis 1: (-0.81, 0.51, -0.29) + Axis 2: (-0.41, -0.84, -0.35) + Axis 3: (0.42, 0.16, -0.89) Rotation applied: x=-13.1°, y=2.0°, z=164.4°. diff --git a/250K/text/rot_70.txt b/250K/text/rot_70.txt index 1c2fcd3c8a268f0dc4c4cb18b12fd7597bc233a9..9a74c182b345bebe472e4aaa4dff386d9f56cdff 100644 --- a/250K/text/rot_70.txt +++ b/250K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (64.59, -57.27, 27.86) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (30.49, -34.65, 13.67) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.85, 0.01) - Axis 2: (0.29, -0.17, 0.94) - Axis 3: (0.80, -0.49, -0.34) + Axis 1: (-0.43, 0.20, 0.88) + Axis 2: (0.89, 0.21, 0.40) + Axis 3: (0.10, -0.96, 0.27) Rotation applied: x=50.9°, y=40.8°, z=-37.6°. diff --git a/250K/text/rot_71.txt b/250K/text/rot_71.txt index 059e8029486aacbce9ce71ea53c230c0aa841204..df271a32fa2620fc540c309d8ca6cdb19fd30551 100644 --- a/250K/text/rot_71.txt +++ b/250K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-81.75, -10.17, 37.97) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-44.84, -0.44, 17.50) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.88, 0.24) - Axis 2: (-0.24, 0.15, 0.96) - Axis 3: (0.88, 0.45, 0.15) + Axis 1: (0.47, 0.49, 0.74) + Axis 2: (0.31, 0.69, -0.65) + Axis 3: (0.83, -0.53, -0.17) Rotation applied: x=69.0°, y=30.4°, z=-151.8°. diff --git a/250K/text/rot_72.txt b/250K/text/rot_72.txt index 6e48627ab23b6582407a99fb59bfc92d55fde502..66190770df083bb78952066ea737d925e1703d36 100644 --- a/250K/text/rot_72.txt +++ b/250K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-52.65, 72.89, 11.98) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-32.10, 35.69, 3.62) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.27, -0.55) - Axis 2: (-0.05, -0.87, 0.49) - Axis 3: (-0.61, 0.42, 0.67) + Axis 1: (-0.44, -0.25, 0.86) + Axis 2: (0.24, 0.89, 0.38) + Axis 3: (0.87, -0.37, 0.33) Rotation applied: x=164.9°, y=-49.7°, z=175.2°. diff --git a/250K/text/rot_73.txt b/250K/text/rot_73.txt index 0bbc8f94ca89650542e5a03fcfc5f2e28e6bf303..3ce2318796449ed249950cfc65191d9d842c6517 100644 --- a/250K/text/rot_73.txt +++ b/250K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-70.95, 53.52, -18.17) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-40.97, 23.75, -8.62) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.68, -0.01) - Axis 2: (0.30, -0.32, 0.90) - Axis 3: (-0.62, 0.65, 0.44) + Axis 1: (-0.21, 0.31, 0.93) + Axis 2: (-0.01, 0.95, -0.32) + Axis 3: (0.98, 0.07, 0.20) Rotation applied: x=-129.8°, y=-47.1°, z=139.6°. diff --git a/250K/text/rot_74.txt b/250K/text/rot_74.txt index 829124be024ed1ba187c27383f0c08198e801305..7e1f810283c24f8838fe51b879ebec72033eb477 100644 --- a/250K/text/rot_74.txt +++ b/250K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (13.54, -60.01, 66.66) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (11.66, -28.52, 36.99) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.34, -0.36) - Axis 2: (0.39, -0.92, -0.08) - Axis 3: (-0.30, -0.21, 0.93) + Axis 1: (-0.54, 0.43, 0.72) + Axis 2: (-0.47, -0.87, 0.17) + Axis 3: (0.70, -0.25, 0.67) Rotation applied: x=7.1°, y=-67.1°, z=155.8°. diff --git a/250K/text/rot_75.txt b/250K/text/rot_75.txt index 6e8f2c7b1cf8ab1b19e1f7d0e955d92e7448fa21..99d1d1982d3177cf11af12c6ba50d4d88458f064 100644 --- a/250K/text/rot_75.txt +++ b/250K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (37.99, -82.37, -0.77) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (25.01, -41.07, -2.20) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.22, 0.43) - Axis 2: (0.15, 0.73, 0.67) - Axis 3: (-0.46, 0.65, -0.60) + Axis 1: (0.39, -0.01, 0.92) + Axis 2: (0.43, 0.89, -0.17) + Axis 3: (0.82, -0.46, -0.35) Rotation applied: x=-175.2°, y=-50.4°, z=-30.6°. diff --git a/250K/text/rot_76.txt b/250K/text/rot_76.txt index 194def60c6f503dde1d780df6aef2f85c3be07c9..25fad718e62479050c20a4576d7aa52e120dd940 100644 --- a/250K/text/rot_76.txt +++ b/250K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-18.97, -77.03, 43.98) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-9.72, -37.76, 28.23) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, 0.30, 0.94) - Axis 2: (-0.61, 0.77, -0.15) - Axis 3: (0.78, 0.56, -0.30) + Axis 1: (-0.99, 0.08, 0.06) + Axis 2: (0.10, 0.92, 0.37) + Axis 3: (0.02, -0.37, 0.93) Rotation applied: x=-19.5°, y=-16.9°, z=-167.0°. diff --git a/250K/text/rot_77.txt b/250K/text/rot_77.txt index 3fc0d3909999d843b37899e9e1be0a59bfa3cb4e..efa2a7b79c07d393ae7f9e5eb755bab78aaa5287 100644 --- a/250K/text/rot_77.txt +++ b/250K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (0.46, -43.59, 79.55) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (2.37, -18.23, 44.49) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.67, -0.56) - Axis 2: (0.64, -0.71, 0.30) - Axis 3: (0.60, 0.21, -0.77) + Axis 1: (-0.90, 0.27, 0.34) + Axis 2: (-0.21, -0.96, 0.19) + Axis 3: (0.38, 0.10, 0.92) Rotation applied: x=12.7°, y=-40.9°, z=171.9°. diff --git a/250K/text/rot_78.txt b/250K/text/rot_78.txt index 326b76833e61f5d4663920683e3fed7136c8e567..83e1bd870dc49bd8c9d57c747144d6c1a3d18229 100644 --- a/250K/text/rot_78.txt +++ b/250K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-23.55, 34.81, 80.39) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-8.74, 14.70, 45.00) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.64, -0.61) - Axis 2: (0.85, 0.16, -0.50) - Axis 3: (0.23, 0.75, 0.62) + Axis 1: (-0.70, -0.70, -0.09) + Axis 2: (-0.70, 0.68, 0.21) + Axis 3: (0.09, -0.21, 0.97) Rotation applied: x=15.4°, y=-26.1°, z=52.1°. diff --git a/250K/text/rot_79.txt b/250K/text/rot_79.txt index 2bd542b718d4c3ba04dd370fef727ee98106079e..102676059d95380c04509b507926ba7534bc7950 100644 --- a/250K/text/rot_79.txt +++ b/250K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-64.90, 28.49, 56.61) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-33.04, 10.58, 33.38) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, -0.77, 0.64) - Axis 2: (0.99, 0.08, 0.13) - Axis 3: (-0.15, 0.63, 0.76) + Axis 1: (-0.55, -0.57, -0.61) + Axis 2: (-0.65, 0.75, -0.12) + Axis 3: (-0.52, -0.33, 0.79) Rotation applied: x=-19.5°, y=-53.0°, z=68.7°. diff --git a/250K/text/rot_8.txt b/250K/text/rot_8.txt index 1022aaec4163571ac3af9803757150d43b36238c..4a5e78ad29a8fc56f8a3c8db73486c26696f1e28 100644 --- a/250K/text/rot_8.txt +++ b/250K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (2.55, -50.30, -75.44) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (6.37, -24.02, -41.23) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.42, 0.46) - Axis 2: (-0.55, 0.12, -0.83) - Axis 3: (-0.29, 0.90, 0.33) + Axis 1: (-0.53, 0.78, -0.34) + Axis 2: (0.69, 0.63, 0.36) + Axis 3: (-0.49, 0.04, 0.87) Rotation applied: x=-151.9°, y=2.3°, z=-58.1°. diff --git a/250K/text/rot_80.txt b/250K/text/rot_80.txt index 67fe8dfc0c142517cc7b6e524871b99f5d1dc881..97591327c8f85774bd73be95fb46bea93848ef26 100644 --- a/250K/text/rot_80.txt +++ b/250K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-59.17, 14.26, 67.26) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-29.43, 13.03, 35.79) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.92, -0.28) - Axis 2: (0.08, -0.31, 0.95) - Axis 3: (0.96, -0.24, -0.16) + Axis 1: (-0.78, 0.33, -0.53) + Axis 2: (0.59, 0.66, -0.47) + Axis 3: (-0.20, 0.68, 0.71) Rotation applied: x=38.0°, y=10.1°, z=155.7°. diff --git a/250K/text/rot_81.txt b/250K/text/rot_81.txt index 40141ac8b4fdbb2f36a9b541696d4ea4a1896f1b..8c2c8faa9317db1aad2af4e1a878b638b4e9e202 100644 --- a/250K/text/rot_81.txt +++ b/250K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (57.86, 60.26, -35.35) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (26.04, 34.61, -21.01) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.52, -0.58) - Axis 2: (-0.61, 0.13, 0.78) - Axis 3: (-0.48, -0.85, -0.23) + Axis 1: (-0.01, 0.68, 0.73) + Axis 2: (1.00, -0.01, 0.02) + Axis 3: (0.01, 0.73, -0.68) Rotation applied: x=-168.5°, y=-27.0°, z=78.2°. diff --git a/250K/text/rot_82.txt b/250K/text/rot_82.txt index 8445d1b59956fc1b9c85cc38fcc5528655e9498a..8940705b273445e17bf99c4525e113850c6e2c28 100644 --- a/250K/text/rot_82.txt +++ b/250K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (79.33, 13.83, -41.76) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (39.23, 6.45, -27.14) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.26, 0.25, 0.93) - Axis 2: (-0.78, 0.63, 0.04) - Axis 3: (0.58, 0.74, -0.35) + Axis 1: (-0.07, 0.98, -0.17) + Axis 2: (0.91, 0.14, 0.40) + Axis 3: (0.42, -0.13, -0.90) Rotation applied: x=155.9°, y=22.4°, z=75.2°. diff --git a/250K/text/rot_83.txt b/250K/text/rot_83.txt index 41d2455a30ce114bef62d4d5bac0e6c3a872d0af..21241607efd44551ddb24becf662616da252ebf9 100644 --- a/250K/text/rot_83.txt +++ b/250K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-82.61, 24.97, -27.93) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-41.42, 14.18, -20.02) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.35, 0.91) - Axis 2: (-0.48, 0.85, 0.21) - Axis 3: (0.85, 0.39, 0.36) + Axis 1: (-0.33, -0.88, -0.35) + Axis 2: (-0.84, 0.10, 0.53) + Axis 3: (0.43, -0.47, 0.77) Rotation applied: x=141.1°, y=28.5°, z=-133.2°. diff --git a/250K/text/rot_84.txt b/250K/text/rot_84.txt index 1d6c52e716a08c662e152afd906c6357aea1b2bd..7e411ac4a3ac1f02b365c0df9f105885d81044f7 100644 --- a/250K/text/rot_84.txt +++ b/250K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (82.97, -36.45, -3.84) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (42.39, -21.69, -7.09) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.60, 0.79) - Axis 2: (-0.35, 0.77, -0.53) - Axis 3: (0.93, 0.21, -0.29) + Axis 1: (-0.47, -0.71, 0.52) + Axis 2: (-0.73, -0.02, -0.69) + Axis 3: (-0.50, 0.70, 0.51) Rotation applied: x=118.1°, y=31.6°, z=30.6°. diff --git a/250K/text/rot_85.txt b/250K/text/rot_85.txt index 0811e3e5f8ccbe0288621bec20306190ff87bb9b..331323c58f4b286517067d38ebe899cffdf1726d 100644 --- a/250K/text/rot_85.txt +++ b/250K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-24.96, 80.62, -33.24) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-12.77, 40.37, -22.90) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.17, 0.97) - Axis 2: (0.56, 0.83, -0.06) - Axis 3: (0.82, -0.53, 0.22) + Axis 1: (-0.99, -0.14, -0.06) + Axis 2: (-0.16, 0.86, 0.49) + Axis 3: (0.02, -0.49, 0.87) Rotation applied: x=153.0°, y=14.6°, z=169.0°. diff --git a/250K/text/rot_86.txt b/250K/text/rot_86.txt index 85e3f6bf3febc4a6addda227324a482a11838936..654e72df8ce67194e3e809d84a3e3c1faec3b470 100644 --- a/250K/text/rot_86.txt +++ b/250K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (66.16, 61.95, 3.64) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (35.41, 31.71, 7.61) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.06, 0.99) - Axis 2: (-0.10, 0.99, -0.05) - Axis 3: (0.99, 0.09, -0.13) + Axis 1: (-0.79, 0.60, 0.13) + Axis 2: (-0.34, -0.60, 0.72) + Axis 3: (0.51, 0.53, 0.68) Rotation applied: x=-39.9°, y=1.7°, z=-15.5°. diff --git a/250K/text/rot_87.txt b/250K/text/rot_87.txt index 457e27013c11af4a1619619fc2efc5aa68bd8bc9..a2d4292dcdab8fae547d3404002fbf843f2d4f0e 100644 --- a/250K/text/rot_87.txt +++ b/250K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (39.69, -37.26, -72.56) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (16.89, -17.24, -41.65) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.22, -0.70) - Axis 2: (-0.03, -0.96, -0.28) - Axis 3: (0.73, 0.17, -0.66) + Axis 1: (-0.61, -0.75, 0.26) + Axis 2: (-0.77, 0.63, 0.04) + Axis 3: (0.19, 0.18, 0.96) Rotation applied: x=-177.6°, y=34.5°, z=39.2°. diff --git a/250K/text/rot_88.txt b/250K/text/rot_88.txt index 7c3e7d104f55ef22b812a7ad637369ec5e26c765..2961800fb71f62a840af3cfe79efbd8eeef5e509 100644 --- a/250K/text/rot_88.txt +++ b/250K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-77.03, -0.67, 47.90) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-39.80, 5.23, 26.56) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, 0.90, 0.42) - Axis 2: (0.15, 0.41, -0.90) - Axis 3: (0.99, -0.11, 0.11) + Axis 1: (-0.64, 0.30, -0.71) + Axis 2: (0.60, 0.77, -0.21) + Axis 3: (-0.48, 0.56, 0.67) Rotation applied: x=25.5°, y=23.4°, z=159.5°. diff --git a/250K/text/rot_89.txt b/250K/text/rot_89.txt index f307bd93e49378ccaade8d918a764e626b01ded7..5ce7726c2697541b0ae0207b8af60d31ecd534bf 100644 --- a/250K/text/rot_89.txt +++ b/250K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (47.01, -17.22, 75.64) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (21.98, -4.76, 42.56) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.78, 0.56) - Axis 2: (0.96, 0.22, 0.18) - Axis 3: (-0.02, -0.58, 0.81) + Axis 1: (-0.63, -0.63, 0.45) + Axis 2: (-0.75, 0.65, -0.14) + Axis 3: (0.20, 0.42, 0.88) Rotation applied: x=7.6°, y=-46.9°, z=-124.1°. diff --git a/250K/text/rot_9.txt b/250K/text/rot_9.txt index 1a1233d233715a1edceeeb9ece04f2c2ae428873..4ec531f52e4f913249137fbc37fa19bd76094ef0 100644 --- a/250K/text/rot_9.txt +++ b/250K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (-23.16, -85.81, 18.11) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (-7.52, -47.08, 6.67) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.48, 0.57) - Axis 2: (0.73, 0.53, 0.42) - Axis 3: (0.10, -0.70, 0.71) + Axis 1: (-0.52, 0.14, -0.84) + Axis 2: (-0.82, -0.35, 0.45) + Axis 3: (0.23, -0.93, -0.29) Rotation applied: x=157.8°, y=-50.3°, z=-50.7°. diff --git a/250K/text/rot_90.txt b/250K/text/rot_90.txt index 5496cfe8ca7c31fcdc5a2a585b13d72dd97821b4..61bfd24523e914a7284d31e10e9f05797f838f3d 100644 --- a/250K/text/rot_90.txt +++ b/250K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (19.38, 80.73, -36.53) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (4.90, 44.42, -17.89) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.43, 0.04) - Axis 2: (-0.06, -0.22, 0.97) - Axis 3: (0.42, 0.88, 0.23) + Axis 1: (-0.33, -0.48, -0.81) + Axis 2: (-0.82, -0.28, 0.50) + Axis 3: (0.47, -0.83, 0.30) Rotation applied: x=-124.9°, y=-34.5°, z=68.4°. diff --git a/250K/text/rot_91.txt b/250K/text/rot_91.txt index ca36765f02c9f322ce4092e3714b74a679a49dfc..ab70037148e85eb62ffb2b6cd51a2ff52c7a1dea 100644 --- a/250K/text/rot_91.txt +++ b/250K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.3 Å in x, 17.5 Å in y, and 18.4 Å in z, enclosing a volume of 5587.8 ų. -Its center of mass is located at (86.61, 22.52, -14.86) Å. -The radius of gyration is 7.30 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 75 atoms are located on the surface, with 220 forming the interior. -The convex-hull surface area is 995.2 Ų, leading to a sphericity of 1.530. -Asphericity β = 0.649, acylindricity γ = 0.421; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.31 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.9° to 178.8°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.1 ų. +Its center of mass is located at (45.19, 9.94, -13.28) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.693, acylindricity γ = 0.233; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.01 Å (mean 9.55 ± 3.46). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.33 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.5° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.41, 0.90) - Axis 2: (0.81, -0.48, 0.33) - Axis 3: (0.57, 0.78, -0.27) + Axis 1: (-0.13, 0.92, -0.36) + Axis 2: (-0.68, -0.35, -0.65) + Axis 3: (0.72, -0.16, -0.67) Rotation applied: x=131.8°, y=25.9°, z=74.3°. diff --git a/300K/text/rot_0.txt b/300K/text/rot_0.txt index 90842d9de39ba114bbad465238fce981365edc50..04761bdbe5ba3e12c6ee581f03792fb09dbd1ca2 100644 --- a/300K/text/rot_0.txt +++ b/300K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (25.38, 25.38, 32.09) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, -0.62, 0.78) - Axis 2: (-0.35, 0.71, 0.61) - Axis 3: (0.93, 0.33, 0.15) + Axis 1: (-0.93, 0.20, 0.30) + Axis 2: (-0.20, -0.98, 0.01) + Axis 3: (0.30, -0.05, 0.95) Rotation applied: x=0°, y=0°, z=0°. diff --git a/300K/text/rot_1.txt b/300K/text/rot_1.txt index 12a015fa050ed9fd744ffe401a55c73c8946b889..f9731fa6593f365b18a63d0b44cbe82389a5b8d0 100644 --- a/300K/text/rot_1.txt +++ b/300K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (85.86, 27.99, -8.54) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (47.01, 9.23, -4.74) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.90, -0.03) - Axis 2: (-0.62, -0.32, -0.72) - Axis 3: (0.66, 0.29, -0.70) + Axis 1: (-0.08, -0.03, 1.00) + Axis 2: (0.46, 0.88, 0.07) + Axis 3: (0.88, -0.47, 0.06) Rotation applied: x=35.8°, y=63.8°, z=9.0°. diff --git a/300K/text/rot_10.txt b/300K/text/rot_10.txt index c854492041bd1714a871d94128d1d4db59f835e5..b4b54c62831c7a4d9de3faabe88f47f3e3052d68 100644 --- a/300K/text/rot_10.txt +++ b/300K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-8.46, -88.62, 17.43) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-8.76, -45.54, 12.89) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.08, 0.72) - Axis 2: (-0.56, 0.57, -0.60) - Axis 3: (0.46, 0.82, 0.35) + Axis 1: (-0.69, -0.25, -0.67) + Axis 2: (0.53, -0.82, -0.24) + Axis 3: (0.49, 0.52, -0.70) Rotation applied: x=-8.7°, y=27.7°, z=-141.1°. diff --git a/300K/text/rot_11.txt b/300K/text/rot_11.txt index 50cf512eca326a510a66f7c88828ccd2303d2e79..48dc5ab5ce79573a803b5ccf6952f34033da5645 100644 --- a/300K/text/rot_11.txt +++ b/300K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-48.54, -53.36, -55.00) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-20.98, -31.58, -29.66) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.62, 0.26) - Axis 2: (0.22, -0.14, 0.97) - Axis 3: (0.63, 0.77, -0.03) + Axis 1: (-0.36, -0.66, 0.66) + Axis 2: (-0.90, 0.06, -0.43) + Axis 3: (-0.24, 0.75, 0.62) Rotation applied: x=-146.7°, y=-19.9°, z=-118.1°. diff --git a/300K/text/rot_12.txt b/300K/text/rot_12.txt index 3790f2f297bb21733bcc236c364bd6a88f6d1be0..9a4aef2054513c2b009b630d419ed0d9011995cb 100644 --- a/300K/text/rot_12.txt +++ b/300K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (40.75, 66.91, 45.72) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (21.40, 32.01, 28.89) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.43, 0.90) - Axis 2: (-0.41, 0.83, 0.38) - Axis 3: (0.91, 0.36, 0.20) + Axis 1: (-0.96, 0.26, 0.12) + Axis 2: (0.23, 0.95, -0.20) + Axis 3: (0.16, 0.17, 0.97) Rotation applied: x=-13.0°, y=-8.1°, z=0.2°. diff --git a/300K/text/rot_13.txt b/300K/text/rot_13.txt index 01a64783c15bd5fc27494b8b6ff8d54c55f9a57a..23a2a42a17633906c5a0dd1ddb5ff782464f1d73 100644 --- a/300K/text/rot_13.txt +++ b/300K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (12.07, 50.61, 74.31) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (6.47, 31.44, 35.87) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.88, 0.47) - Axis 2: (0.84, 0.16, 0.51) - Axis 3: (-0.52, 0.46, 0.72) + Axis 1: (-0.95, 0.22, 0.23) + Axis 2: (0.18, -0.20, 0.96) + Axis 3: (0.26, 0.96, 0.15) Rotation applied: x=86.3°, y=-26.7°, z=149.5°. diff --git a/300K/text/rot_14.txt b/300K/text/rot_14.txt index 9f665c8a31fccafb8335d394e82b333e18d1dd21..70ad0698ea7690611956fd757453614d31dbccdd 100644 --- a/300K/text/rot_14.txt +++ b/300K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (27.64, 74.61, 43.58) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (9.73, 39.22, 26.16) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.14, 0.55) - Axis 2: (0.05, -0.95, 0.31) - Axis 3: (0.56, 0.28, 0.78) + Axis 1: (-0.48, 0.41, -0.78) + Axis 2: (0.75, 0.65, -0.12) + Axis 3: (-0.45, 0.64, 0.62) Rotation applied: x=-40.4°, y=-62.2°, z=-7.1°. diff --git a/300K/text/rot_15.txt b/300K/text/rot_15.txt index 741a5b0990132a00e159e25d4a5492a269d41e40..9da12f74cb82086345bb69e298d799e66123e124 100644 --- a/300K/text/rot_15.txt +++ b/300K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-53.22, -73.17, 6.51) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-26.73, -39.00, 9.06) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, -0.23, 0.95) - Axis 2: (-0.21, 0.94, 0.27) - Axis 3: (0.95, 0.25, -0.16) + Axis 1: (-0.86, 0.43, 0.27) + Axis 2: (0.49, 0.58, 0.66) + Axis 3: (-0.12, -0.70, 0.71) Rotation applied: x=-50.7°, y=-19.4°, z=175.7°. diff --git a/300K/text/rot_16.txt b/300K/text/rot_16.txt index 87f52acc3468d1b59826d8ccd4e95a100b052508..9774e1adf0d1f476745bba20b6960f9be23badb8 100644 --- a/300K/text/rot_16.txt +++ b/300K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (41.21, -53.14, 60.88) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (21.54, -32.42, 28.33) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.85, 0.53) - Axis 2: (0.40, 0.46, -0.79) - Axis 3: (0.91, -0.25, 0.32) + Axis 1: (-0.96, -0.14, 0.26) + Axis 2: (-0.25, -0.09, -0.96) + Axis 3: (-0.15, 0.99, -0.06) Rotation applied: x=83.1°, y=1.6°, z=-8.7°. diff --git a/300K/text/rot_17.txt b/300K/text/rot_17.txt index a33e936c8fb175b3924d1ba96342f96368285633..7fd05f149a3855d7120a3ff64489596874b0029e 100644 --- a/300K/text/rot_17.txt +++ b/300K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (12.04, 50.98, -74.05) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (1.72, 30.05, -37.57) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.56, 0.10) - Axis 2: (0.26, 0.21, 0.94) - Axis 3: (0.51, 0.80, -0.32) + Axis 1: (-0.58, -0.73, -0.37) + Axis 2: (0.59, -0.06, -0.80) + Axis 3: (-0.57, 0.68, -0.46) Rotation applied: x=-123.0°, y=-2.6°, z=60.9°. diff --git a/300K/text/rot_18.txt b/300K/text/rot_18.txt index 18dd468cefccbaf04fda1782d204688e4be2939c..1c9ef2c8a33b7dcdfcf15f468c3bb688cff379cb 100644 --- a/300K/text/rot_18.txt +++ b/300K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-53.55, -63.87, 35.79) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-28.10, -36.55, 13.84) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.54, -0.83) - Axis 2: (-0.99, 0.02, 0.13) - Axis 3: (0.05, -0.84, 0.54) + Axis 1: (-0.69, 0.64, -0.35) + Axis 2: (-0.51, -0.09, 0.85) + Axis 3: (-0.51, -0.76, -0.39) Rotation applied: x=121.9°, y=-22.1°, z=-65.7°. diff --git a/300K/text/rot_19.txt b/300K/text/rot_19.txt index 255c0c175d01b6bdefba3aea16c518eeb6bdca55..e0e70810e5a81d9e5f690710c35f3c860250e56e 100644 --- a/300K/text/rot_19.txt +++ b/300K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-71.28, -54.30, 14.12) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-34.75, -31.14, 11.84) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.56, -0.72) - Axis 2: (-0.26, -0.83, -0.50) - Axis 3: (0.87, 0.02, -0.49) + Axis 1: (-0.51, 0.54, 0.68) + Axis 2: (0.85, 0.19, 0.49) + Axis 3: (-0.14, -0.82, 0.55) Rotation applied: x=-63.2°, y=-44.2°, z=162.7°. diff --git a/300K/text/rot_2.txt b/300K/text/rot_2.txt index 5f18859c848e121304045c9cf881b636c90c8384..d0ce22a740141e5496b3aeb150071180cc850ff9 100644 --- a/300K/text/rot_2.txt +++ b/300K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-16.49, -79.22, -41.00) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-10.65, -43.91, -16.60) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.50, 0.82) - Axis 2: (-0.65, 0.73, 0.23) - Axis 3: (0.71, 0.47, 0.53) + Axis 1: (-0.95, 0.13, -0.28) + Axis 2: (-0.21, 0.38, 0.90) + Axis 3: (0.23, 0.91, -0.34) Rotation applied: x=-63.7°, y=19.7°, z=-165.9°. diff --git a/300K/text/rot_20.txt b/300K/text/rot_20.txt index 43e3e2b39dba2d2567cd14a2c8f37456d3497f6e..14b354b3d071236cf2535a381ecdb174d31786b2 100644 --- a/300K/text/rot_20.txt +++ b/300K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (39.29, -19.52, -79.39) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (20.20, -15.95, -40.68) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.99, 0.13) - Axis 2: (0.97, 0.01, -0.23) - Axis 3: (0.23, 0.13, 0.97) + Axis 1: (-0.81, -0.08, -0.59) + Axis 2: (-0.46, -0.53, 0.71) + Axis 3: (0.37, -0.84, -0.39) Rotation applied: x=-108.5°, y=53.9°, z=-157.9°. diff --git a/300K/text/rot_21.txt b/300K/text/rot_21.txt index 912cbe8eba1756244016b087d48dc1037eacbd68..26399630fd4fd849b8adfd5e3d21fbf832ecab65 100644 --- a/300K/text/rot_21.txt +++ b/300K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (67.89, -23.00, -55.60) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (37.57, -6.61, -29.37) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.92, -0.16) - Axis 2: (-0.03, -0.15, -0.99) - Axis 3: (0.94, -0.35, 0.02) + Axis 1: (-0.72, 0.19, -0.66) + Axis 2: (-0.25, 0.83, 0.51) + Axis 3: (0.65, 0.53, -0.55) Rotation applied: x=-140.3°, y=-20.6°, z=-11.4°. diff --git a/300K/text/rot_22.txt b/300K/text/rot_22.txt index eb797d980cfcb8793f15fd56e4656917cf362f97..4844d9461d985604677f6833c2c9308d117c1fd2 100644 --- a/300K/text/rot_22.txt +++ b/300K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-62.53, -43.43, 49.32) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-30.00, -27.83, 25.35) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.92, 0.11) - Axis 2: (0.90, 0.33, 0.29) - Axis 3: (-0.23, -0.21, 0.95) + Axis 1: (-0.40, -0.08, -0.91) + Axis 2: (0.90, -0.24, -0.37) + Axis 3: (0.19, 0.97, -0.17) Rotation applied: x=124.6°, y=-77.6°, z=-51.2°. diff --git a/300K/text/rot_23.txt b/300K/text/rot_23.txt index 46bc1fff630d36736dd712467f9cf1ab2892a61b..216c555fe8b683eae5acfb037767c22c96ead7ce 100644 --- a/300K/text/rot_23.txt +++ b/300K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (47.37, -72.66, -26.55) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (29.28, -36.76, -10.43) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.21, -0.51) - Axis 2: (-0.54, 0.12, 0.84) - Axis 3: (0.11, -0.97, 0.21) + Axis 1: (-0.29, -0.67, 0.69) + Axis 2: (0.11, 0.69, 0.71) + Axis 3: (0.95, -0.28, 0.12) Rotation applied: x=-95.7°, y=-32.4°, z=-90.2°. diff --git a/300K/text/rot_24.txt b/300K/text/rot_24.txt index daeab4ec0050586cfdcff1aaa29938ef10ddb935..0951dc70d3b8535253242e168dcea9e216db1c00 100644 --- a/300K/text/rot_24.txt +++ b/300K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (60.25, 66.43, -13.65) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (35.25, 31.26, -9.89) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.57, 0.40) - Axis 2: (0.66, 0.38, 0.65) - Axis 3: (-0.21, -0.73, 0.65) + Axis 1: (-0.29, 0.32, -0.90) + Axis 2: (-0.09, -0.95, -0.31) + Axis 3: (0.95, 0.01, -0.30) Rotation applied: x=91.9°, y=60.1°, z=85.9°. diff --git a/300K/text/rot_25.txt b/300K/text/rot_25.txt index f0456e0ac3c04fd0d37e0d09e54f005573ebed1c..77506fccff089a52fe36ae1c7e1e94bea34690aa 100644 --- a/300K/text/rot_25.txt +++ b/300K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-19.48, 20.52, -86.19) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-4.86, 9.40, -46.96) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.13, 0.37) - Axis 2: (0.04, -0.90, 0.43) - Axis 3: (0.39, 0.41, 0.83) + Axis 1: (-0.29, -0.89, -0.34) + Axis 2: (0.77, -0.43, 0.46) + Axis 3: (-0.56, -0.13, 0.82) Rotation applied: x=-152.7°, y=40.9°, z=-110.3°. diff --git a/300K/text/rot_26.txt b/300K/text/rot_26.txt index 88c2cba941134534845336b85ad5399379fc097b..14bf1abf3ca90d757e38fd72fbe140607805008e 100644 --- a/300K/text/rot_26.txt +++ b/300K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (6.11, -87.39, 23.55) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (5.47, -44.50, 17.52) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, 0.14, 0.87) - Axis 2: (-0.70, 0.67, 0.27) - Axis 3: (0.54, 0.73, -0.41) + Axis 1: (-0.88, -0.13, 0.46) + Axis 2: (0.13, 0.87, 0.48) + Axis 3: (-0.46, 0.48, -0.75) Rotation applied: x=-46.0°, y=-34.0°, z=-148.2°. diff --git a/300K/text/rot_27.txt b/300K/text/rot_27.txt index ab63a428e145a9a0734e9ad1be78c1937df2117a..5fd327bd0f924e4a46fbbddeabb009f0d439c116 100644 --- a/300K/text/rot_27.txt +++ b/300K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-62.00, -27.45, 60.26) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-29.18, -12.81, 36.08) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.17, 0.82) - Axis 2: (0.19, 0.93, -0.31) - Axis 3: (0.82, -0.33, -0.48) + Axis 1: (-0.51, 0.85, 0.13) + Axis 2: (0.86, 0.51, 0.06) + Axis 3: (0.02, -0.14, 0.99) Rotation applied: x=-8.2°, y=-24.3°, z=135.0°. diff --git a/300K/text/rot_28.txt b/300K/text/rot_28.txt index 3ff98582272fa60aaab85c32470b8829a6675f2f..3b9593cf62fb535444fd08793871071fd57646cd 100644 --- a/300K/text/rot_28.txt +++ b/300K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (23.63, 86.45, 13.99) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (6.96, 47.18, 6.52) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.41, -0.21) - Axis 2: (0.44, 0.63, -0.64) - Axis 3: (0.13, 0.66, 0.74) + Axis 1: (-0.17, 0.08, 0.98) + Axis 2: (0.87, 0.48, 0.11) + Axis 3: (-0.47, 0.87, -0.15) Rotation applied: x=-169.8°, y=-63.4°, z=105.5°. diff --git a/300K/text/rot_29.txt b/300K/text/rot_29.txt index 8624a7fb14f9abaf123cbedc241a58f43883c8cc..2e6d6bd279567c1fdafce498f893e94e42b56fe0 100644 --- a/300K/text/rot_29.txt +++ b/300K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-34.06, -69.99, -46.58) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-23.28, -34.68, -23.94) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.24, 0.11) - Axis 2: (-0.19, -0.93, 0.33) - Axis 3: (0.18, 0.29, 0.94) + Axis 1: (-0.01, -0.38, 0.93) + Axis 2: (-0.37, 0.86, 0.34) + Axis 3: (0.93, 0.34, 0.15) Rotation applied: x=-45.7°, y=78.0°, z=159.2°. diff --git a/300K/text/rot_3.txt b/300K/text/rot_3.txt index 3968968890f4019ec72d8cd62aa6d0592e48edfd..82175ed2fa0767db69c493575e4da2f3605dca6c 100644 --- a/300K/text/rot_3.txt +++ b/300K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-69.95, 56.93, 9.71) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-40.05, 25.69, 7.32) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.68, 0.31) - Axis 2: (-0.64, 0.31, -0.70) - Axis 3: (-0.37, 0.67, 0.65) + Axis 1: (-0.15, -0.32, -0.94) + Axis 2: (0.19, -0.94, 0.29) + Axis 3: (0.97, 0.13, -0.20) Rotation applied: x=-100.4°, y=-61.0°, z=112.8°. diff --git a/300K/text/rot_30.txt b/300K/text/rot_30.txt index 2db10613e6846c9398f787415322762c436fb489..154bc63f6269502578a02332264a178e6fde70ae 100644 --- a/300K/text/rot_30.txt +++ b/300K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (78.12, -41.37, -20.36) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (41.86, -23.20, -5.15) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, -0.22, 0.94) - Axis 2: (0.90, 0.41, -0.16) - Axis 3: (-0.35, 0.88, 0.31) + Axis 1: (0.32, 0.93, 0.16) + Axis 2: (0.57, -0.06, -0.82) + Axis 3: (0.75, -0.36, 0.55) Rotation applied: x=-53.7°, y=8.4°, z=-87.7°. diff --git a/300K/text/rot_31.txt b/300K/text/rot_31.txt index 0b77cf175bd98a28e3007ce37c566a329e6e2b4d..830c678f4f85fd3fdacfcffdce98ae8c5777cc36 100644 --- a/300K/text/rot_31.txt +++ b/300K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-25.27, -86.98, -4.93) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-13.57, -45.42, -8.37) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.03, 0.99) - Axis 2: (0.91, 0.39, -0.16) - Axis 3: (-0.39, 0.92, 0.04) + Axis 1: (-0.89, 0.44, 0.11) + Axis 2: (-0.27, -0.70, 0.67) + Axis 3: (0.37, 0.57, 0.74) Rotation applied: x=133.6°, y=10.7°, z=-47.4°. diff --git a/300K/text/rot_32.txt b/300K/text/rot_32.txt index ac36574032b21da2751955ffe351465471da2064..7f0f5eab0ab8d06c2c9b7f8a247aebc6b0bd3926 100644 --- a/300K/text/rot_32.txt +++ b/300K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-57.86, -49.93, -48.86) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-33.47, -21.52, -27.10) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.74, -0.23) - Axis 2: (0.76, 0.56, -0.33) - Axis 3: (0.11, 0.38, 0.92) + Axis 1: (-0.43, -0.05, 0.90) + Axis 2: (0.15, 0.98, 0.13) + Axis 3: (0.89, -0.19, 0.41) Rotation applied: x=148.9°, y=82.2°, z=-41.5°. diff --git a/300K/text/rot_33.txt b/300K/text/rot_33.txt index 962c79764b1a041f9a9eefda897809a1797b9048..e0c2f53a20aecd6b4979c2b80334e3ece490e715 100644 --- a/300K/text/rot_33.txt +++ b/300K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (49.24, -74.88, -14.02) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (26.36, -38.12, -13.01) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.08, 0.99) - Axis 2: (0.32, 0.94, 0.10) - Axis 3: (0.94, -0.33, 0.04) + Axis 1: (-0.92, -0.36, -0.12) + Axis 2: (0.24, -0.80, 0.55) + Axis 3: (0.30, -0.48, -0.82) Rotation applied: x=146.0°, y=1.4°, z=1.9°. diff --git a/300K/text/rot_34.txt b/300K/text/rot_34.txt index 540040ab17d51548a04533819cd2fccdb171b505..3c16da293685198eca9c389fdf71c486947bacf5 100644 --- a/300K/text/rot_34.txt +++ b/300K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-44.98, -19.73, -76.26) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-26.03, -15.03, -37.60) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, 0.87, -0.31) - Axis 2: (0.34, -0.45, -0.82) - Axis 3: (0.85, -0.22, 0.48) + Axis 1: (-0.86, 0.48, 0.17) + Axis 2: (-0.01, -0.35, 0.94) + Axis 3: (0.51, 0.80, 0.31) Rotation applied: x=-109.6°, y=7.3°, z=163.7°. diff --git a/300K/text/rot_35.txt b/300K/text/rot_35.txt index 9b16308a2c0165992c0d59ced1a9aa8368a08355..7f7ba77c6c06c41d099e28a14c2b9c1ccfe86eb6 100644 --- a/300K/text/rot_35.txt +++ b/300K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (84.71, -0.51, 32.44) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (43.00, -3.91, 21.29) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, -0.56, 0.81) - Axis 2: (0.45, 0.69, 0.57) - Axis 3: (0.88, -0.47, -0.12) + Axis 1: (-0.38, 0.79, 0.49) + Axis 2: (0.83, 0.52, -0.20) + Axis 3: (0.41, -0.33, 0.85) Rotation applied: x=-8.2°, y=13.8°, z=-48.6°. diff --git a/300K/text/rot_36.txt b/300K/text/rot_36.txt index c1eff4d0fc8ecc41a8e06e31abb4bf5b636d69e0..2afba231b7d30ef17229b2910b6b185c388bf15c 100644 --- a/300K/text/rot_36.txt +++ b/300K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (80.40, -40.99, -9.21) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (42.54, -19.99, -10.41) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, -0.15, 0.98) - Axis 2: (-0.19, 0.97, 0.13) - Axis 3: (0.98, 0.17, 0.13) + Axis 1: (-0.62, -0.76, -0.20) + Axis 2: (0.55, -0.60, 0.58) + Axis 3: (-0.56, 0.24, 0.79) Rotation applied: x=145.6°, y=-3.9°, z=31.0°. diff --git a/300K/text/rot_37.txt b/300K/text/rot_37.txt index 895de9279c063d8fc49eec4bba690d712ea2a434..2d67dc26db04b3de63b18607f22e186246de3688 100644 --- a/300K/text/rot_37.txt +++ b/300K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (81.27, 39.53, -7.85) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (43.72, 20.09, 1.54) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, 0.00, 0.97) - Axis 2: (0.21, 0.98, -0.05) - Axis 3: (0.95, -0.22, -0.22) + Axis 1: (-0.58, 0.80, 0.16) + Axis 2: (-0.48, -0.49, 0.73) + Axis 3: (0.66, 0.35, 0.67) Rotation applied: x=-46.1°, y=5.5°, z=-33.1°. diff --git a/300K/text/rot_38.txt b/300K/text/rot_38.txt index 12257c56b6aee39c29ab57fcdb28728514679c18..43d4146a287bd85d3b19c37aa092acefb1c5f3f1 100644 --- a/300K/text/rot_38.txt +++ b/300K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (0.70, -53.95, 72.92) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (6.03, -29.38, 37.65) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.30, 0.08) - Axis 2: (0.30, 0.95, -0.07) - Axis 3: (0.10, 0.04, 0.99) + Axis 1: (0.24, 0.66, 0.71) + Axis 2: (0.70, 0.39, -0.60) + Axis 3: (0.67, -0.65, 0.37) Rotation applied: x=73.4°, y=-63.5°, z=50.1°. diff --git a/300K/text/rot_39.txt b/300K/text/rot_39.txt index 2b2bbb9a4f7f2e4438cafc292f9860b776b7a5a7..a7963bf59dbfc96c717e1ffe4441aeafa5efbb28 100644 --- a/300K/text/rot_39.txt +++ b/300K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-12.60, 23.66, 86.66) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-10.66, 16.31, 44.02) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.75, -0.17) - Axis 2: (-0.56, -0.61, -0.56) - Axis 3: (0.52, 0.27, -0.81) + Axis 1: (-0.74, -0.62, 0.25) + Axis 2: (0.46, -0.21, 0.86) + Axis 3: (-0.48, 0.76, 0.44) Rotation applied: x=66.6°, y=-32.8°, z=-152.3°. diff --git a/300K/text/rot_4.txt b/300K/text/rot_4.txt index 2f3ff6ba9f4df3993dd7c38132c954c4f4e96d38..174428c0baa2d3523574fc64e0e07d5a1fd51a4f 100644 --- a/300K/text/rot_4.txt +++ b/300K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-64.75, -39.91, -49.43) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-38.01, -17.28, -23.96) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.53, 0.35) - Axis 2: (-0.50, -0.85, 0.20) - Axis 3: (0.40, -0.02, 0.91) + Axis 1: (-0.04, -0.56, 0.83) + Axis 2: (0.05, 0.83, 0.56) + Axis 3: (1.00, -0.06, 0.00) Rotation applied: x=-56.0°, y=62.6°, z=126.8°. diff --git a/300K/text/rot_40.txt b/300K/text/rot_40.txt index 980639260b9a807363e8f281c2e3fbbf98f9c3e4..b9cb2b9af0baf664b7dca865221e09707d1821b8 100644 --- a/300K/text/rot_40.txt +++ b/300K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (24.91, -62.38, 60.96) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (18.08, -33.70, 29.23) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.29, 0.46) - Axis 2: (-0.29, -0.95, 0.06) - Axis 3: (0.45, -0.08, 0.89) + Axis 1: (-0.51, -0.57, -0.64) + Axis 2: (-0.45, -0.46, 0.76) + Axis 3: (-0.73, 0.68, -0.02) Rotation applied: x=106.4°, y=-49.6°, z=21.0°. diff --git a/300K/text/rot_41.txt b/300K/text/rot_41.txt index b5dfb2538c80cc7f988b44ccd7cf112b9647d175..9ec34b85ff9abb287915672fab6b0282f1175b10 100644 --- a/300K/text/rot_41.txt +++ b/300K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (19.99, 88.48, 0.34) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (12.79, 46.12, -5.13) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.02, 0.87) - Axis 2: (-0.77, -0.46, -0.44) - Axis 3: (-0.41, 0.89, -0.21) + Axis 1: (-0.82, 0.37, -0.42) + Axis 2: (-0.02, 0.72, 0.69) + Axis 3: (0.56, 0.58, -0.59) Rotation applied: x=119.2°, y=25.6°, z=132.0°. diff --git a/300K/text/rot_42.txt b/300K/text/rot_42.txt index 30e6443fa411b4dfbf051cb09d0045739b5b5c6e..8e04a917f3cc7ece5716d235c15770ff9ac9aa23 100644 --- a/300K/text/rot_42.txt +++ b/300K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-83.68, -22.64, -26.70) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-45.91, -11.65, -8.57) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.07, 0.91) - Axis 2: (0.35, 0.91, 0.22) - Axis 3: (0.84, -0.41, 0.35) + Axis 1: (-0.40, 0.91, -0.14) + Axis 2: (-0.40, -0.31, -0.86) + Axis 3: (0.82, 0.28, -0.49) Rotation applied: x=-58.1°, y=9.1°, z=135.1°. diff --git a/300K/text/rot_43.txt b/300K/text/rot_43.txt index 12bbf4c8cf0829340f090078b04d21f38ab5e430..3e4f3549e6dccc9d1fb07f4f3fb683c363113218 100644 --- a/300K/text/rot_43.txt +++ b/300K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-19.33, 88.20, 8.70) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-8.29, 46.34, 10.06) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, 0.08, 0.97) - Axis 2: (0.89, -0.43, -0.17) - Axis 3: (0.40, 0.90, -0.16) + Axis 1: (-0.88, -0.40, 0.26) + Axis 2: (-0.48, 0.68, -0.56) + Axis 3: (-0.05, 0.62, 0.79) Rotation applied: x=-33.0°, y=6.7°, z=44.8°. diff --git a/300K/text/rot_44.txt b/300K/text/rot_44.txt index aadc7c2149c0c98ee380d446e3644a2bc99e7644..50b7075f75aa32df8283ab6988b4d0811064e15d 100644 --- a/300K/text/rot_44.txt +++ b/300K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (28.58, 64.01, -57.57) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (11.27, 31.85, -34.29) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.29, -0.78) - Axis 2: (-0.82, 0.00, 0.57) - Axis 3: (0.16, -0.96, 0.24) + Axis 1: (-0.64, 0.74, 0.21) + Axis 2: (0.75, 0.66, -0.00) + Axis 3: (0.14, -0.16, 0.98) Rotation applied: x=179.9°, y=5.5°, z=119.4°. diff --git a/300K/text/rot_45.txt b/300K/text/rot_45.txt index d5869481bdab853a5db3578fd77c5597a14aee2a..355a064524fe41df0b88802d08d365f4cffee05f 100644 --- a/300K/text/rot_45.txt +++ b/300K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (42.33, 48.42, 63.97) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (27.26, 25.09, 30.74) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.08, 0.38) - Axis 2: (0.34, -0.31, 0.89) - Axis 3: (-0.19, -0.95, -0.26) + Axis 1: (0.10, -0.92, 0.37) + Axis 2: (-0.25, 0.34, 0.91) + Axis 3: (0.96, 0.19, 0.19) Rotation applied: x=73.2°, y=6.0°, z=81.7°. diff --git a/300K/text/rot_46.txt b/300K/text/rot_46.txt index e63ee0f3aeb7bd3f294cb866dd8bdd5d9f11589c..c345f110d78d24ba47ae70ff0c17f99450393480 100644 --- a/300K/text/rot_46.txt +++ b/300K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-16.22, 72.02, 52.71) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-4.16, 36.40, 31.23) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.21, -0.71) - Axis 2: (0.70, -0.11, -0.70) - Axis 3: (0.23, 0.97, 0.08) + Axis 1: (-0.61, -0.67, 0.42) + Axis 2: (-0.72, 0.69, 0.05) + Axis 3: (0.32, 0.27, 0.91) Rotation applied: x=4.8°, y=6.1°, z=58.5°. diff --git a/300K/text/rot_47.txt b/300K/text/rot_47.txt index 1812c8eceb779049e7bc45fdc969fb337ca8fd34..d7f49521ff609b7ca79cfdd18fcc758f417b1648 100644 --- a/300K/text/rot_47.txt +++ b/300K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-69.95, -52.81, 23.37) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-35.03, -31.88, 8.60) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.73, 0.66) - Axis 2: (0.95, -0.06, 0.31) - Axis 3: (0.26, 0.68, -0.68) + Axis 1: (-0.41, 0.54, -0.74) + Axis 2: (0.82, -0.13, -0.56) + Axis 3: (0.39, 0.83, 0.39) Rotation applied: x=145.1°, y=-42.9°, z=-81.9°. diff --git a/300K/text/rot_48.txt b/300K/text/rot_48.txt index eddf39912404ec88de05f8287d007d1a4acd66da..4a0eefb21d7c616a7851842a53930cc858e66728 100644 --- a/300K/text/rot_48.txt +++ b/300K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-78.42, 44.57, -9.59) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-40.90, 25.38, 0.41) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, 0.32, 0.95) - Axis 2: (0.93, 0.37, -0.05) - Axis 3: (-0.36, 0.88, -0.32) + Axis 1: (-0.33, -0.89, 0.30) + Axis 2: (0.71, -0.03, 0.70) + Axis 3: (0.62, -0.45, -0.65) Rotation applied: x=-42.8°, y=13.1°, z=91.1°. diff --git a/300K/text/rot_49.txt b/300K/text/rot_49.txt index ee3a3c91e360ebbf37d7a1212c7194c504b0b4c9..fbc9b809a8a1f9f3b7ad153723bc78a9edfba3fe 100644 --- a/300K/text/rot_49.txt +++ b/300K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (15.53, 53.70, -71.44) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (2.48, 29.15, -38.23) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.15, -0.25) - Axis 2: (-0.20, 0.27, 0.94) - Axis 3: (0.21, 0.95, -0.22) + Axis 1: (0.05, 0.89, 0.45) + Axis 2: (0.81, 0.23, -0.55) + Axis 3: (0.59, -0.39, 0.71) Rotation applied: x=-143.8°, y=-5.6°, z=88.1°. diff --git a/300K/text/rot_5.txt b/300K/text/rot_5.txt index 964c1b3aa73753f6cadaeac5fe2ed175c45165cc..5a363b123fff96597faede1fec2a06dbcc3e26c9 100644 --- a/300K/text/rot_5.txt +++ b/300K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-28.07, 43.88, 74.27) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-9.42, 22.87, 41.30) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.06, -0.51) - Axis 2: (-0.49, -0.37, 0.79) - Axis 3: (0.14, -0.93, -0.35) + Axis 1: (0.19, 0.95, -0.27) + Axis 2: (0.89, -0.28, -0.36) + Axis 3: (-0.41, -0.17, -0.89) Rotation applied: x=21.1°, y=-5.4°, z=83.1°. diff --git a/300K/text/rot_50.txt b/300K/text/rot_50.txt index b110111a51839f86943dfc35f576ca5856267122..09f6c9ae77651918b53a2e903e407e1127f69814 100644 --- a/300K/text/rot_50.txt +++ b/300K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-15.45, -54.49, 70.86) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-11.63, -24.70, 39.65) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.64, 0.53) - Axis 2: (-0.58, 0.16, -0.80) - Axis 3: (0.60, 0.75, -0.29) + Axis 1: (-0.82, -0.48, -0.31) + Axis 2: (0.38, -0.87, 0.32) + Axis 3: (-0.43, 0.14, 0.89) Rotation applied: x=19.3°, y=-2.3°, z=-144.5°. diff --git a/300K/text/rot_51.txt b/300K/text/rot_51.txt index 1418e7768a39d503cbceeefad0275d68015b2bd8..ac73f925720245dca606d7ab014082eb36bb1d17 100644 --- a/300K/text/rot_51.txt +++ b/300K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (26.07, -86.51, 8.07) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (17.31, -44.09, 8.56) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.15, -0.69) - Axis 2: (0.65, -0.50, -0.56) - Axis 3: (0.26, 0.85, -0.45) + Axis 1: (-0.65, -0.32, 0.69) + Axis 2: (0.15, 0.83, 0.53) + Axis 3: (-0.75, 0.45, -0.49) Rotation applied: x=-69.0°, y=-43.3°, z=-124.1°. diff --git a/300K/text/rot_52.txt b/300K/text/rot_52.txt index a779a72570242f5557a1593e17b88245aa38385b..30993c86876889ea75aacf9cbd27ba3fff27215b 100644 --- a/300K/text/rot_52.txt +++ b/300K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (38.84, 80.11, -17.39) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (15.25, 44.50, -10.21) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.48, -0.28) - Axis 2: (-0.46, -0.30, 0.84) - Axis 3: (0.32, 0.83, 0.47) + Axis 1: (-0.04, 0.42, 0.91) + Axis 2: (0.94, 0.32, -0.11) + Axis 3: (-0.33, 0.85, -0.41) Rotation applied: x=-158.2°, y=-44.5°, z=85.5°. diff --git a/300K/text/rot_53.txt b/300K/text/rot_53.txt index 5cc0c822759845d8a1f63dde3affd7bcc3b0e116..5969d8b1e948569905aebcbc54d2dc65ad4bb4c8 100644 --- a/300K/text/rot_53.txt +++ b/300K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-36.13, -76.81, 31.99) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-14.10, -41.61, 19.68) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.34, -0.46) - Axis 2: (0.10, 0.88, 0.47) - Axis 3: (0.56, 0.34, -0.76) + Axis 1: (-0.38, 0.32, 0.87) + Axis 2: (0.84, 0.51, 0.18) + Axis 3: (0.38, -0.80, 0.47) Rotation applied: x=-63.6°, y=-65.8°, z=-174.4°. diff --git a/300K/text/rot_54.txt b/300K/text/rot_54.txt index 41b1ef103fa2eb65913ce08cd6e2e3d50976e089..a12bb73e9d1b0f1884c65890bcda754de42ed990 100644 --- a/300K/text/rot_54.txt +++ b/300K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-23.57, -78.37, -39.14) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-8.22, -40.58, -24.56) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.06, 0.78) - Axis 2: (-0.76, -0.17, -0.63) - Axis 3: (-0.17, 0.98, -0.07) + Axis 1: (-0.61, 0.63, -0.48) + Axis 2: (0.76, 0.64, -0.11) + Axis 3: (-0.24, 0.43, 0.87) Rotation applied: x=176.6°, y=-12.1°, z=-60.4°. diff --git a/300K/text/rot_55.txt b/300K/text/rot_55.txt index 44bf1d11c86f40811288e9914b24bd90ea3bb6cb..859779d19c56a954b40071cdfdcd328bb56be313 100644 --- a/300K/text/rot_55.txt +++ b/300K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (81.68, -15.87, 36.13) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (45.03, -9.93, 13.83) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.37, 0.82) - Axis 2: (-0.30, 0.80, -0.52) - Axis 3: (0.85, 0.47, 0.23) + Axis 1: (-0.44, -0.89, 0.14) + Axis 2: (0.36, -0.03, 0.93) + Axis 3: (0.82, -0.46, -0.34) Rotation applied: x=106.9°, y=2.5°, z=43.2°. diff --git a/300K/text/rot_56.txt b/300K/text/rot_56.txt index c884eb68613e1bcfc5707078d643948c919e50af..5646f8952ddd14f43cdc3da2b95a15914057042c 100644 --- a/300K/text/rot_56.txt +++ b/300K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (30.75, 14.53, 84.10) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (18.01, 2.15, 44.59) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, -0.94, 0.19) - Axis 2: (-0.52, 0.02, 0.85) - Axis 3: (0.81, 0.34, 0.48) + Axis 1: (-0.94, -0.26, 0.19) + Axis 2: (-0.07, 0.75, 0.66) + Axis 3: (-0.32, 0.61, -0.73) Rotation applied: x=40.9°, y=-9.8°, z=12.6°. diff --git a/300K/text/rot_57.txt b/300K/text/rot_57.txt index 4717b7d55230f3261387cd6af1cb1b6cfcc4993c..1c30a2add012c0c6633ee1fde19888cc22b4d715 100644 --- a/300K/text/rot_57.txt +++ b/300K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-23.88, 5.17, -87.36) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-15.44, -2.29, -45.54) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, 0.89, 0.06) - Axis 2: (0.55, -0.22, -0.81) - Axis 3: (0.71, -0.39, 0.59) + Axis 1: (-0.88, 0.47, 0.08) + Axis 2: (-0.25, -0.60, 0.76) + Axis 3: (0.41, 0.65, 0.64) Rotation applied: x=-130.5°, y=15.9°, z=157.9°. diff --git a/300K/text/rot_58.txt b/300K/text/rot_58.txt index 7a4768335a9ed7ae6c0540378112ede191533309..18b2e5c87ab06454c4deb41b6ac3b474c240041a 100644 --- a/300K/text/rot_58.txt +++ b/300K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-26.65, 62.10, -60.52) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-9.11, 35.65, -31.04) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.63, -0.12) - Axis 2: (-0.64, 0.76, 0.13) - Axis 3: (-0.01, -0.18, 0.98) + Axis 1: (-0.41, 0.37, 0.83) + Axis 2: (0.85, -0.18, 0.49) + Axis 3: (-0.34, -0.91, 0.24) Rotation applied: x=-84.7°, y=71.9°, z=-6.9°. diff --git a/300K/text/rot_6.txt b/300K/text/rot_6.txt index 9af516675f711eb64a16dea843a746442b73b6cd..e4dbb1e425996e945ff7ad442d8a5bb76a876797 100644 --- a/300K/text/rot_6.txt +++ b/300K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (8.59, -47.98, 76.50) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (7.78, -21.06, 42.58) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.62, -0.46) - Axis 2: (-0.61, 0.77, -0.18) - Axis 3: (-0.47, -0.17, 0.87) + Axis 1: (-0.77, 0.36, 0.53) + Axis 2: (-0.24, -0.93, 0.28) + Axis 3: (0.59, 0.09, 0.80) Rotation applied: x=12.2°, y=-52.1°, z=163.7°. diff --git a/300K/text/rot_7.txt b/300K/text/rot_7.txt index cc04f0778326d0dfe9c697b28954e7955d556bee..58ce0642a37c4503cfd7d9b4f69d38047072384d 100644 --- a/300K/text/rot_7.txt +++ b/300K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-25.35, -34.22, 80.09) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-8.81, -21.62, 42.10) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.72, -0.05) - Axis 2: (0.71, 0.68, -0.19) - Axis 3: (0.10, 0.17, 0.98) + Axis 1: (-0.52, -0.59, -0.62) + Axis 2: (-0.81, 0.10, 0.58) + Axis 3: (0.28, -0.80, 0.52) Rotation applied: x=54.6°, y=-58.7°, z=38.5°. diff --git a/300K/text/rot_8.txt b/300K/text/rot_8.txt index a1f0d80df5d6622aedd103dcc2494a661004c422..00c728966f1aee12c8b1ba4f85488232c94f4852 100644 --- a/300K/text/rot_8.txt +++ b/300K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-64.64, 27.37, -57.45) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-37.50, 15.70, -25.78) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.18, 0.69) - Axis 2: (-0.64, -0.56, -0.52) - Axis 3: (-0.29, 0.81, -0.51) + Axis 1: (-0.22, -0.97, 0.07) + Axis 2: (0.12, 0.04, 0.99) + Axis 3: (0.97, -0.22, -0.11) Rotation applied: x=-81.8°, y=13.2°, z=96.8°. diff --git a/300K/text/rot_9.txt b/300K/text/rot_9.txt index ba6467cddb649fd7be0ddf918fb7015be44491a7..d29e3228a3f540eeba8fa22d41b699973a174f87 100644 --- a/300K/text/rot_9.txt +++ b/300K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5626.1 ų. -Its center of mass is located at (-12.93, -56.65, -69.66) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 996.8 Ų, leading to a sphericity of 1.535. -Asphericity β = 0.713, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.26 Å (mean 9.73 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.32 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 22.1° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5280.7 ų. +Its center of mass is located at (-1.71, -28.25, -38.94) Å. +The radius of gyration is 7.17 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 964.8 Ų, leading to a sphericity of 1.520. +Asphericity β = 0.808, acylindricity γ = 0.224; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.55 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.36 Å. +The mean O–Ti–O bond angle is 105.5° (std 31.3°), spanning 21.3° to 178.9°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.26, 0.52) - Axis 2: (-0.56, 0.14, -0.81) - Axis 3: (-0.14, 0.96, 0.26) + Axis 1: (-0.45, 0.82, -0.35) + Axis 2: (0.77, 0.56, 0.32) + Axis 3: (-0.46, 0.12, 0.88) Rotation applied: x=-160.1°, y=0.3°, z=-66.2°. diff --git a/350K/text/rot_0.txt b/350K/text/rot_0.txt index be0a6f505764209896e949c744fba07d1c4fc6cb..52110ccd9a3033a5e308c11ed9da4bb7359e648d 100644 --- a/350K/text/rot_0.txt +++ b/350K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (25.38, 25.38, 32.08) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, -0.67, 0.74) - Axis 2: (-0.33, 0.68, 0.66) - Axis 3: (0.94, 0.32, 0.15) + Axis 1: (-0.93, 0.18, 0.31) + Axis 2: (-0.22, -0.97, -0.11) + Axis 3: (-0.28, 0.17, -0.94) Rotation applied: x=0°, y=0°, z=0°. diff --git a/350K/text/rot_1.txt b/350K/text/rot_1.txt index 365f608bd0fac8ef66f5ddb634691b1438f68971..9905ed0535fc7e20fec5cd1a20ae82b67ed31eb6 100644 --- a/350K/text/rot_1.txt +++ b/350K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (55.35, -52.02, -49.58) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (29.26, -31.35, -21.88) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.70, 0.70) - Axis 2: (-0.99, -0.04, 0.10) - Axis 3: (0.04, 0.71, 0.70) + Axis 1: (-0.66, -0.57, -0.49) + Axis 2: (-0.57, -0.03, 0.82) + Axis 3: (0.48, -0.82, 0.30) Rotation applied: x=-65.0°, y=33.4°, z=-115.1°. diff --git a/350K/text/rot_10.txt b/350K/text/rot_10.txt index 7483f01ea9f3def9cbbbee47173edd8867c792a5..24a20ddbe1da9e0db411b4bec5b2c6c3ea3433ed 100644 --- a/350K/text/rot_10.txt +++ b/350K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-15.25, -2.10, 89.40) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-8.87, 4.63, 47.09) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.99, 0.09) - Axis 2: (-0.66, -0.01, -0.75) - Axis 3: (0.75, 0.14, -0.65) + Axis 1: (-0.99, -0.13, 0.02) + Axis 2: (0.09, -0.61, 0.79) + Axis 3: (-0.09, 0.79, 0.61) Rotation applied: x=45.2°, y=-21.5°, z=-178.2°. diff --git a/350K/text/rot_11.txt b/350K/text/rot_11.txt index f9438317059a5e4a303a182f5649259fa21b44f3..eee1d699271b839f9f4b94ef253238393f5b7bd7 100644 --- a/350K/text/rot_11.txt +++ b/350K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (26.50, -55.06, -67.04) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (9.40, -32.44, -34.30) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.66, 0.14) - Axis 2: (-0.67, 0.74, -0.02) - Axis 3: (0.09, 0.11, 0.99) + Axis 1: (-0.49, 0.40, -0.77) + Axis 2: (0.78, -0.18, -0.59) + Axis 3: (0.38, 0.90, 0.22) Rotation applied: x=-94.2°, y=66.5°, z=169.4°. diff --git a/350K/text/rot_12.txt b/350K/text/rot_12.txt index 0ed27a6d54ee6bc5049427b82b33f6c3744757f3..a5c6f4b06e8b69134fb6f41f7041dc8fa935713e 100644 --- a/350K/text/rot_12.txt +++ b/350K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (2.99, -70.71, 56.74) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (6.71, -35.44, 31.88) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.23, -0.36) - Axis 2: (0.30, -0.94, -0.17) - Axis 3: (-0.30, -0.26, 0.92) + Axis 1: (-0.43, 0.39, 0.81) + Axis 2: (-0.45, -0.87, 0.18) + Axis 3: (0.78, -0.29, 0.55) Rotation applied: x=-12.6°, y=-72.8°, z=162.4°. diff --git a/350K/text/rot_13.txt b/350K/text/rot_13.txt index 318a0fc1ab3e8ca9743e04f86f4fac6b6c854ee8..2e742de64a6fb687df81b07605ef86f18f5b2f4e 100644 --- a/350K/text/rot_13.txt +++ b/350K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (30.52, 9.17, 84.93) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (20.45, 1.22, 43.56) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.65, 0.12) - Axis 2: (-0.28, -0.48, 0.83) - Axis 3: (0.59, 0.59, 0.55) + Axis 1: (-0.63, -0.77, 0.11) + Axis 2: (-0.28, 0.35, 0.89) + Axis 3: (-0.72, 0.53, -0.44) Rotation applied: x=56.3°, y=-12.8°, z=41.4°. diff --git a/350K/text/rot_14.txt b/350K/text/rot_14.txt index 0956fb4499f8f65f27f59815436d256719b5cec5..684c2015277710a8ae055d862b11c7950e0f3587 100644 --- a/350K/text/rot_14.txt +++ b/350K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (76.87, -48.04, 3.42) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (38.02, -29.50, -1.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.78, -0.50) - Axis 2: (0.33, -0.62, 0.72) - Axis 3: (0.87, -0.10, -0.49) + Axis 1: (-0.46, -0.32, 0.83) + Axis 2: (-0.88, 0.03, -0.48) + Axis 3: (-0.13, 0.95, 0.30) Rotation applied: x=87.5°, y=48.6°, z=2.3°. diff --git a/350K/text/rot_15.txt b/350K/text/rot_15.txt index 894e036318becc9406f62e6ceffc4319745314d4..587c0f96bc4acf6bcc4f7d428a47fa99cf7c59ac 100644 --- a/350K/text/rot_15.txt +++ b/350K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-35.43, -12.59, 82.55) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-23.38, -3.65, 41.92) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.54, -0.18) - Axis 2: (0.15, 0.52, 0.84) - Axis 3: (0.55, 0.66, -0.51) + Axis 1: (-0.51, -0.85, -0.14) + Axis 2: (0.25, -0.31, 0.92) + Axis 3: (-0.82, 0.43, 0.37) Rotation applied: x=59.9°, y=-10.2°, z=-131.6°. diff --git a/350K/text/rot_16.txt b/350K/text/rot_16.txt index 5489434aac7facb01223ac2a64a51f1f9dfb5054..469ef3f7b9dea58f9443278ac0106b4c432057fb 100644 --- a/350K/text/rot_16.txt +++ b/350K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (74.92, 40.92, 30.67) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (36.61, 26.58, 16.45) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.91, -0.04) - Axis 2: (0.77, 0.37, -0.51) - Axis 3: (-0.48, -0.18, -0.86) + Axis 1: (-0.12, -0.10, 0.99) + Axis 2: (0.98, -0.15, 0.10) + Axis 3: (-0.14, -0.98, -0.12) Rotation applied: x=-151.7°, y=-78.0°, z=45.1°. diff --git a/350K/text/rot_17.txt b/350K/text/rot_17.txt index 42be86107a1768a99ee019be1faa4b1e452d97af..e665ee310db011d30ccaa8924ab9ac0b848e5fd1 100644 --- a/350K/text/rot_17.txt +++ b/350K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (73.18, -0.08, -53.60) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (35.91, 3.63, -31.85) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.60, 0.69) - Axis 2: (-0.26, 0.65, 0.72) - Axis 3: (0.88, 0.47, -0.11) + Axis 1: (-0.51, -0.77, -0.38) + Axis 2: (-0.86, 0.50, 0.15) + Axis 3: (-0.07, -0.40, 0.91) Rotation applied: x=-176.7°, y=-3.6°, z=46.4°. diff --git a/350K/text/rot_18.txt b/350K/text/rot_18.txt index 0debb9cbdb4b15eef4f5c5311df8d3e32a9c3143..0ac3cbcfce4170db563eb646462c188c1c231617 100644 --- a/350K/text/rot_18.txt +++ b/350K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-54.36, -72.48, 4.59) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-32.86, -34.88, 4.61) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.50, 0.42) - Axis 2: (-0.06, -0.70, 0.71) - Axis 3: (0.65, 0.51, 0.56) + Axis 1: (0.45, -0.05, 0.89) + Axis 2: (-0.03, 1.00, 0.06) + Axis 3: (0.89, 0.05, -0.45) Rotation applied: x=1.8°, y=45.9°, z=-163.9°. diff --git a/350K/text/rot_19.txt b/350K/text/rot_19.txt index 246b0a8add840d99c06a71f6e4bfded9acd0bf2f..5ddeaa0f3b03001a321e42c3df35ea7c76655261 100644 --- a/350K/text/rot_19.txt +++ b/350K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-34.90, 23.82, -80.27) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-13.22, 11.72, -44.78) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.08, 0.49) - Axis 2: (0.13, -0.91, 0.39) - Axis 3: (0.48, 0.40, 0.78) + Axis 1: (-0.29, -0.89, -0.35) + Axis 2: (-0.81, 0.42, -0.40) + Axis 3: (-0.50, -0.17, 0.85) Rotation applied: x=-166.0°, y=41.0°, z=-114.2°. diff --git a/350K/text/rot_2.txt b/350K/text/rot_2.txt index 1b55710249ee9a835606b4cfdede9876d247be2c..bf84200ffc2d205255e05aa956eb86ac33361323 100644 --- a/350K/text/rot_2.txt +++ b/350K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-32.24, -22.94, -81.63) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-11.68, -11.51, -45.26) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.12, 0.47) - Axis 2: (0.45, -0.57, 0.69) - Axis 3: (-0.19, -0.81, -0.55) + Axis 1: (-0.13, 0.99, -0.02) + Axis 2: (0.86, 0.12, 0.49) + Axis 3: (0.49, 0.05, -0.87) Rotation applied: x=-159.5°, y=19.9°, z=-85.7°. diff --git a/350K/text/rot_20.txt b/350K/text/rot_20.txt index 1983e22798c5eac6f6d5fded19691f83e47a63df..ff7dbab58ea4034706a00405fe4d65d2215a224c 100644 --- a/350K/text/rot_20.txt +++ b/350K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (82.31, 17.13, 34.05) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (41.19, 13.45, 20.98) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, -0.80, -0.52) - Axis 2: (-0.75, -0.53, 0.39) - Axis 3: (0.59, -0.27, 0.76) + Axis 1: (-0.02, -0.56, 0.83) + Axis 2: (0.96, -0.24, -0.13) + Axis 3: (0.27, 0.80, 0.54) Rotation applied: x=-57.5°, y=-63.9°, z=-51.8°. diff --git a/350K/text/rot_21.txt b/350K/text/rot_21.txt index fcc0d7b56d9715732d8f74e4f391d472f78cbe88..2cf5bd504d0675aa9de3ab741c79bd7f8733fbe3 100644 --- a/350K/text/rot_21.txt +++ b/350K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (73.01, -52.71, 10.94) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (35.19, -32.48, 4.90) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.86, -0.10) - Axis 2: (0.41, -0.34, 0.84) - Axis 3: (0.76, -0.39, -0.53) + Axis 1: (-0.32, 0.07, 0.94) + Axis 2: (0.95, 0.04, 0.32) + Axis 3: (0.01, -1.00, 0.08) Rotation applied: x=49.0°, y=51.8°, z=-33.6°. diff --git a/350K/text/rot_22.txt b/350K/text/rot_22.txt index a6ce66155833f42edd6e7da823b2cf04251832d6..3b085886880c6667bd24d3b4cbd30c988b0a3781 100644 --- a/350K/text/rot_22.txt +++ b/350K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-87.03, 9.12, 23.90) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-44.92, 1.49, 17.25) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -0.60, 0.80) - Axis 2: (0.80, 0.51, 0.31) - Axis 3: (-0.60, 0.62, 0.51) + Axis 1: (0.05, 0.81, 0.59) + Axis 2: (0.88, -0.32, 0.36) + Axis 3: (0.48, 0.50, -0.72) Rotation applied: x=-51.4°, y=-42.3°, z=112.6°. diff --git a/350K/text/rot_23.txt b/350K/text/rot_23.txt index 5b016c16f39bf32a7257266e6a0baaf287dcb049..1af15023f2de7276a9641a9ed0d6a764c8d10350 100644 --- a/350K/text/rot_23.txt +++ b/350K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-14.36, -72.75, 52.24) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-10.87, -40.66, 23.37) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.45, -0.65) - Axis 2: (-0.67, -0.13, 0.73) - Axis 3: (0.41, -0.89, 0.22) + Axis 1: (-0.75, 0.59, 0.29) + Axis 2: (0.12, -0.32, 0.94) + Axis 3: (0.65, 0.74, 0.17) Rotation applied: x=88.2°, y=6.4°, z=-56.9°. diff --git a/350K/text/rot_24.txt b/350K/text/rot_24.txt index 8b5d9be6ef48b7ca18d84455d1490036a89586c1..4ab9aa2b9c008f366f541af9a11f4280f8d06c70 100644 --- a/350K/text/rot_24.txt +++ b/350K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-30.41, 25.87, 81.45) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-20.45, 16.38, 40.38) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.53, -0.36) - Axis 2: (0.28, 0.78, 0.56) - Axis 3: (0.58, 0.33, -0.74) + Axis 1: (-0.62, -0.76, 0.22) + Axis 2: (0.28, 0.05, 0.96) + Axis 3: (-0.73, 0.65, 0.19) Rotation applied: x=76.3°, y=-28.0°, z=-144.8°. diff --git a/350K/text/rot_25.txt b/350K/text/rot_25.txt index 65a63db8cf5e95c7d15e2cdbc0ae1579c932b870..d4db67c81cd8e693ea792cb5887418aab2863009 100644 --- a/350K/text/rot_25.txt +++ b/350K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-36.99, 18.14, -80.82) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-17.03, 14.80, -42.52) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.93, 0.04) - Axis 2: (-0.92, 0.34, -0.22) - Axis 3: (-0.19, 0.12, 0.98) + Axis 1: (-0.72, 0.31, 0.61) + Axis 2: (0.69, 0.35, 0.64) + Axis 3: (0.01, -0.88, 0.47) Rotation applied: x=-126.6°, y=57.8°, z=-13.0°. diff --git a/350K/text/rot_26.txt b/350K/text/rot_26.txt index 242c2e74803a5d31ce010ad6cc2db226b6e91c4c..f970500f8afb5afc8672f5a21f401f1e3912389f 100644 --- a/350K/text/rot_26.txt +++ b/350K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (48.27, -49.32, -58.88) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (21.38, -25.11, -35.07) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.07, -0.74) - Axis 2: (0.03, -0.99, -0.12) - Axis 3: (0.74, 0.10, -0.67) + Axis 1: (-0.56, -0.71, 0.43) + Axis 2: (-0.78, 0.63, 0.03) + Axis 3: (0.30, 0.31, 0.90) Rotation applied: x=164.9°, y=41.6°, z=35.6°. diff --git a/350K/text/rot_27.txt b/350K/text/rot_27.txt index 31d262ff16bf6b58d655d8d2f9de6b097899adea..86dec5675588200030b846e6a60053f1d202f442 100644 --- a/350K/text/rot_27.txt +++ b/350K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-77.93, 14.68, 44.04) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-41.02, 2.26, 25.09) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.94, 0.33) - Axis 2: (0.94, 0.04, 0.34) - Axis 3: (-0.34, 0.34, 0.88) + Axis 1: (-0.34, -0.29, -0.89) + Axis 2: (0.74, -0.67, -0.07) + Axis 3: (0.58, 0.69, -0.44) Rotation applied: x=-49.3°, y=-76.9°, z=92.6°. diff --git a/350K/text/rot_28.txt b/350K/text/rot_28.txt index 1a0eb3935ef003a1b26b7290897016c1b587287e..f347253cb8b864d22197e90a2dea3fc0a3d31cb0 100644 --- a/350K/text/rot_28.txt +++ b/350K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (28.84, 85.02, -12.94) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (11.45, 45.40, -11.20) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.17, -0.79) - Axis 2: (-0.79, -0.33, 0.52) - Axis 3: (0.17, -0.93, -0.32) + Axis 1: (-0.63, 0.51, 0.59) + Axis 2: (0.74, 0.62, 0.26) + Axis 3: (0.23, -0.60, 0.77) Rotation applied: x=162.4°, y=-22.9°, z=122.2°. diff --git a/350K/text/rot_29.txt b/350K/text/rot_29.txt index a12264a145e9ab4f32e7ecbd811e757f3edd3929..0a00f8cee875e58cac3e4858e2eb418c165f33cb 100644 --- a/350K/text/rot_29.txt +++ b/350K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (48.17, 75.56, 14.11) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (28.60, 38.62, 2.77) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.16, 0.76) - Axis 2: (0.78, 0.15, 0.61) - Axis 3: (0.02, -0.98, 0.22) + Axis 1: (-0.52, 0.66, -0.55) + Axis 2: (0.16, 0.70, 0.69) + Axis 3: (0.84, 0.27, -0.47) Rotation applied: x=103.1°, y=29.3°, z=103.8°. diff --git a/350K/text/rot_3.txt b/350K/text/rot_3.txt index 586e6de8e45b9817ac242edfc66e2db4f1240e61..3dbf67f8c03b7bce54f62ba82ac77cbdce1d59b4 100644 --- a/350K/text/rot_3.txt +++ b/350K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-3.60, 89.40, 14.96) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-5.06, 47.77, 3.07) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, -0.20, 0.84) - Axis 2: (0.66, 0.71, -0.24) - Axis 3: (0.55, -0.68, -0.50) + Axis 1: (-0.84, 0.07, 0.54) + Axis 2: (-0.42, -0.71, -0.56) + Axis 3: (-0.35, 0.70, -0.63) Rotation applied: x=141.6°, y=-26.8°, z=152.0°. diff --git a/350K/text/rot_30.txt b/350K/text/rot_30.txt index ec92546073554ba9695f6762c841191c4e1aca79..e0cbd9d254abbd2def12587c5f460b296de0fb1f 100644 --- a/350K/text/rot_30.txt +++ b/350K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-79.18, -37.28, -23.87) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-39.09, -22.44, -16.92) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.48, 0.79) - Axis 2: (-0.73, 0.38, -0.57) - Axis 3: (0.57, 0.79, -0.21) + Axis 1: (0.02, -0.85, 0.53) + Axis 2: (0.98, -0.08, -0.17) + Axis 3: (0.19, 0.53, 0.83) Rotation applied: x=167.3°, y=-17.5°, z=-105.3°. diff --git a/350K/text/rot_31.txt b/350K/text/rot_31.txt index 55a2f80d6f70729d1841dc9caad5fd58e4bb2108..1e309b70759f9fc2b37566c73053ad5b75378bf7 100644 --- a/350K/text/rot_31.txt +++ b/350K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (8.62, -7.70, -89.97) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-0.73, -1.74, -48.10) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.35, -0.20) - Axis 2: (0.18, 0.79, 0.59) - Axis 3: (0.36, 0.50, -0.78) + Axis 1: (-0.40, -0.89, 0.23) + Axis 2: (-0.58, 0.44, 0.69) + Axis 3: (-0.71, 0.15, -0.69) Rotation applied: x=-141.6°, y=34.1°, z=68.9°. diff --git a/350K/text/rot_32.txt b/350K/text/rot_32.txt index 8abe02364151f75084c2655c143eb6a9cfdc8404..4f16ed76db33902e51cdd19eaf08646f90de7c87 100644 --- a/350K/text/rot_32.txt +++ b/350K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (9.42, 75.21, 49.83) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (8.51, 41.84, 22.24) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.43, 0.63) - Axis 2: (-0.62, -0.18, -0.77) - Axis 3: (-0.44, 0.88, 0.15) + Axis 1: (-0.74, 0.56, -0.37) + Axis 2: (-0.19, 0.35, 0.92) + Axis 3: (0.65, 0.75, -0.16) Rotation applied: x=86.3°, y=10.6°, z=123.9°. diff --git a/350K/text/rot_33.txt b/350K/text/rot_33.txt index 960b68198edb737a4b4ddea0be9495926931cc8a..9e2975090420e09c053640c3bbb3c2a585ae9204 100644 --- a/350K/text/rot_33.txt +++ b/350K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (30.81, 37.60, -76.58) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (10.79, 20.92, -41.99) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.19, -0.37) - Axis 2: (-0.26, 0.44, 0.86) - Axis 3: (0.32, 0.88, -0.35) + Axis 1: (0.09, 0.96, 0.28) + Axis 2: (0.83, 0.08, -0.55) + Axis 3: (-0.54, 0.28, -0.79) Rotation applied: x=-153.4°, y=4.7°, z=83.3°. diff --git a/350K/text/rot_34.txt b/350K/text/rot_34.txt index a63092fccd862852b9e28d029d92048b53325da2..6b7bcba6fab6bbbcc362cdecd430419acafc863a 100644 --- a/350K/text/rot_34.txt +++ b/350K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-78.43, -21.50, -40.18) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-39.01, -10.11, -26.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.23, 0.92) - Axis 2: (0.82, -0.56, 0.14) - Axis 3: (0.49, 0.79, 0.37) + Axis 1: (-0.14, 0.97, 0.19) + Axis 2: (0.96, 0.18, -0.21) + Axis 3: (0.24, -0.15, 0.96) Rotation applied: x=154.0°, y=23.4°, z=-99.3°. diff --git a/350K/text/rot_35.txt b/350K/text/rot_35.txt index d16fdc69e93447e07c4e57e5e8c0375ae4cbb095..102b17a3bd439e2d9cba590c91746e1ca76c7be3 100644 --- a/350K/text/rot_35.txt +++ b/350K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (62.00, -32.02, 57.96) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (29.40, -15.11, 34.99) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.31, 0.82) - Axis 2: (-0.84, -0.43, -0.33) - Axis 3: (-0.25, 0.85, -0.47) + Axis 1: (-0.34, -0.93, 0.14) + Axis 2: (-0.94, 0.34, -0.02) + Axis 3: (0.03, 0.14, 0.99) Rotation applied: x=-10.7°, y=-24.8°, z=-96.3°. diff --git a/350K/text/rot_36.txt b/350K/text/rot_36.txt index c5295d9d05e1098c5a02bf74b6831ea2efa0656e..72bfac3cfdeff5ccc403f20d81b9c63242175523 100644 --- a/350K/text/rot_36.txt +++ b/350K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-60.89, 59.82, 30.69) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-33.94, 27.64, 20.05) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.63, 0.67) - Axis 2: (-0.91, 0.21, -0.35) - Axis 3: (-0.08, 0.75, 0.66) + Axis 1: (-0.52, -0.45, -0.72) + Axis 2: (0.42, -0.88, 0.24) + Axis 3: (-0.74, -0.18, 0.65) Rotation applied: x=-52.6°, y=-53.7°, z=71.7°. diff --git a/350K/text/rot_37.txt b/350K/text/rot_37.txt index deebda6fd0f3002003c190b8e44828b40ee5e4fb..018e6e555d9b6c2853647465f1e7a2bd0d496712 100644 --- a/350K/text/rot_37.txt +++ b/350K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (84.23, 33.27, 5.16) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (44.96, 15.24, 8.01) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, -0.33, 0.93) - Axis 2: (0.30, 0.91, 0.27) - Axis 3: (0.94, -0.24, -0.25) + Axis 1: (-0.53, 0.77, 0.37) + Axis 2: (-0.61, -0.64, 0.46) + Axis 3: (-0.59, -0.02, -0.81) Rotation applied: x=-31.9°, y=12.6°, z=-35.5°. diff --git a/350K/text/rot_38.txt b/350K/text/rot_38.txt index f976dfbfc161f923f496d3df9bdff148fbc9c41f..e8abe2e3f2628662011d52bb071e51b47e2046f3 100644 --- a/350K/text/rot_38.txt +++ b/350K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-16.60, -78.76, -41.84) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-3.21, -41.76, -23.72) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.10, 0.36) - Axis 2: (0.37, 0.17, 0.91) - Axis 3: (-0.03, -0.98, 0.19) + Axis 1: (-0.21, 0.65, -0.73) + Axis 2: (0.76, 0.58, 0.30) + Axis 3: (-0.62, 0.49, 0.61) Rotation applied: x=-159.4°, y=-26.2°, z=-77.1°. diff --git a/350K/text/rot_39.txt b/350K/text/rot_39.txt index a59d40ee2a96a4b3d4dc09598ca91e75ec8abe61..357eb17b1622d3a1874e7493d796842bed5b5676 100644 --- a/350K/text/rot_39.txt +++ b/350K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-52.04, 19.87, -71.60) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-24.05, 7.16, -41.08) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.52, 0.65) - Axis 2: (0.03, 0.79, -0.61) - Axis 3: (0.83, 0.32, 0.46) + Axis 1: (-0.67, -0.75, 0.04) + Axis 2: (-0.72, 0.63, -0.29) + Axis 3: (-0.19, 0.22, 0.96) Rotation applied: x=-172.6°, y=17.4°, z=-139.7°. diff --git a/350K/text/rot_4.txt b/350K/text/rot_4.txt index b00f448fdf575bea40e4ed3e4d8096d036337729..c17c5a0284a4b4f9b96899a221c741341599ffe5 100644 --- a/350K/text/rot_4.txt +++ b/350K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (81.86, 19.34, -33.95) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (44.97, 4.88, -16.47) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, 0.88, -0.25) - Axis 2: (0.77, 0.47, 0.43) - Axis 3: (-0.50, 0.02, 0.87) + Axis 1: (0.11, 0.31, 0.94) + Axis 2: (0.55, 0.77, -0.32) + Axis 3: (0.83, -0.55, 0.09) Rotation applied: x=-24.1°, y=68.0°, z=-47.1°. diff --git a/350K/text/rot_40.txt b/350K/text/rot_40.txt index 97ab18b8c2ffa167c57d8b3cd2a1c9f6037dac10..e31373c1906438ce9172781148f37b8e2c178ca3 100644 --- a/350K/text/rot_40.txt +++ b/350K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (2.16, -90.50, -5.81) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-4.27, -47.94, -1.00) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.13, 0.39) - Axis 2: (0.37, -0.67, 0.65) - Axis 3: (-0.18, -0.73, -0.66) + Axis 1: (-0.36, -0.14, -0.92) + Axis 2: (-0.64, 0.76, 0.14) + Axis 3: (-0.68, -0.64, 0.36) Rotation applied: x=-2.8°, y=51.9°, z=-129.1°. diff --git a/350K/text/rot_41.txt b/350K/text/rot_41.txt index 7b51eaa6645116b89198e683a21415861d922e2e..12b02d250389b22a8278a3e2356d402ff5d3589e 100644 --- a/350K/text/rot_41.txt +++ b/350K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (86.00, -15.04, 24.64) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (47.13, -4.44, 8.73) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.55, 0.73) - Axis 2: (-0.61, 0.76, 0.25) - Axis 3: (0.69, 0.35, 0.63) + Axis 1: (-0.14, -0.75, -0.65) + Axis 2: (0.55, -0.61, 0.58) + Axis 3: (0.82, 0.27, -0.50) Rotation applied: x=139.4°, y=-36.4°, z=52.6°. diff --git a/350K/text/rot_42.txt b/350K/text/rot_42.txt index 4b63d74ac80aaccaca135cf8224091814ea59da4..10150e49c85ec8ff3dc7646b1fdd110138347099 100644 --- a/350K/text/rot_42.txt +++ b/350K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-83.66, 34.91, -3.30) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-46.12, 13.32, -3.64) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.83, -0.37) - Axis 2: (0.43, -0.54, 0.72) - Axis 3: (0.80, -0.14, -0.59) + Axis 1: (-0.34, -0.23, 0.91) + Axis 2: (-0.48, 0.88, 0.04) + Axis 3: (0.81, 0.42, 0.40) Rotation applied: x=-175.3°, y=-48.4°, z=-167.9°. diff --git a/350K/text/rot_43.txt b/350K/text/rot_43.txt index 75ead83a93b0a9ff6c0c1dc18e22cca1e853470f..9493e71df2ee5b84eed0959a6f95291d0aa65cfd 100644 --- a/350K/text/rot_43.txt +++ b/350K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (12.51, -81.88, -36.99) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (11.00, -44.10, -15.86) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.22, -0.56) - Axis 2: (0.51, -0.25, -0.82) - Axis 3: (0.32, 0.94, -0.09) + Axis 1: (-0.58, -0.56, 0.59) + Axis 2: (0.27, 0.55, 0.79) + Axis 3: (-0.77, 0.62, -0.16) Rotation applied: x=-97.1°, y=-24.7°, z=-115.2°. diff --git a/350K/text/rot_44.txt b/350K/text/rot_44.txt index c66e0791e31087b8ffd81443d3d9a12387b827e7..63b6662d56a8e384ca673952a1d9adfb031bebfd 100644 --- a/350K/text/rot_44.txt +++ b/350K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (62.09, -66.13, -1.04) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (34.02, -33.69, 4.98) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, -0.17, -0.94) - Axis 2: (-0.95, -0.03, 0.32) - Axis 3: (0.08, -0.99, 0.15) + Axis 1: (-0.55, -0.78, 0.31) + Axis 2: (-0.49, 0.60, 0.64) + Axis 3: (-0.68, 0.20, -0.71) Rotation applied: x=-57.5°, y=-20.4°, z=-102.9°. diff --git a/350K/text/rot_45.txt b/350K/text/rot_45.txt index 40254bbc99dfb8fe5d7cd925296dbd0cd44808b6..c53b4aadc4ce99dcc041d7c730c810bf937f1f50 100644 --- a/350K/text/rot_45.txt +++ b/350K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-40.80, 28.60, 75.80) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-16.32, 15.99, 42.37) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.14, -0.50) - Axis 2: (-0.36, -0.53, 0.77) - Axis 3: (-0.38, 0.83, 0.40) + Axis 1: (0.07, -0.98, 0.18) + Axis 2: (0.90, -0.02, -0.44) + Axis 3: (0.44, 0.19, 0.88) Rotation applied: x=18.5°, y=-10.2°, z=98.2°. diff --git a/350K/text/rot_46.txt b/350K/text/rot_46.txt index 6543bff53afea51d34a4910fc83a2ceb7c6be70a..e81ab16b195543bec00916992e4b57eb59304e54 100644 --- a/350K/text/rot_46.txt +++ b/350K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-60.71, -40.46, -53.91) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-35.80, -21.41, -24.04) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.69, 0.09, -0.71) - Axis 2: (-0.10, -0.97, -0.22) - Axis 3: (0.71, -0.23, 0.66) + Axis 1: (-0.48, 0.79, -0.38) + Axis 2: (0.07, 0.46, 0.88) + Axis 3: (0.88, 0.40, -0.28) Rotation applied: x=-71.3°, y=28.0°, z=143.4°. diff --git a/350K/text/rot_47.txt b/350K/text/rot_47.txt index 4172bc2412cb1a0be40d3bfed91d32e8afba2b4f..e09138b389ab75589cacd36c7099b8a3420173a3 100644 --- a/350K/text/rot_47.txt +++ b/350K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-61.11, 64.97, -16.53) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-30.46, 34.46, -14.23) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.13, 0.95) - Axis 2: (0.07, 0.99, 0.15) - Axis 3: (0.96, -0.11, 0.26) + Axis 1: (-0.78, -0.55, -0.29) + Axis 2: (-0.61, 0.63, 0.48) + Axis 3: (0.08, -0.55, 0.83) Rotation applied: x=134.6°, y=23.5°, z=-166.4°. diff --git a/350K/text/rot_48.txt b/350K/text/rot_48.txt index 5d917bb140326bcdc76f52272c76f5eccd4a6592..33c66c4e2d24d81dbab4392694b05634e373a056 100644 --- a/350K/text/rot_48.txt +++ b/350K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-39.32, 23.91, -78.17) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-24.06, 7.87, -40.94) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.58, 0.81, 0.05) - Axis 2: (0.31, -0.16, -0.94) - Axis 3: (0.75, -0.56, 0.34) + Axis 1: (-0.77, 0.54, 0.33) + Axis 2: (-0.11, -0.63, 0.77) + Axis 3: (0.63, 0.55, 0.55) Rotation applied: x=-134.8°, y=0.8°, z=150.7°. diff --git a/350K/text/rot_49.txt b/350K/text/rot_49.txt index 3976e0eda53d474a2b66792e3971058af49fa058..7a568c7252fb995ff430d8208ec5af1db45c93dd 100644 --- a/350K/text/rot_49.txt +++ b/350K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-57.28, 70.33, -1.23) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-33.12, 34.58, -4.99) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.34, 0.78) - Axis 2: (0.09, 0.89, -0.46) - Axis 3: (0.84, -0.31, -0.44) + Axis 1: (-0.70, -0.32, 0.63) + Axis 2: (-0.10, 0.93, 0.36) + Axis 3: (-0.70, 0.19, -0.69) Rotation applied: x=156.7°, y=-28.5°, z=-177.5°. diff --git a/350K/text/rot_5.txt b/350K/text/rot_5.txt index f3a9133cf47be1d73b2cce0f4d68184133648821..b310f22fa6ce3d2563a4b71f28c805a6af22bf1a 100644 --- a/350K/text/rot_5.txt +++ b/350K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (39.84, 18.16, 79.44) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (21.80, 15.06, 40.19) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.95, -0.23) - Axis 2: (0.95, -0.14, 0.28) - Axis 3: (0.23, -0.28, -0.93) + Axis 1: (-0.79, 0.30, 0.54) + Axis 2: (0.38, -0.46, 0.80) + Axis 3: (0.49, 0.84, 0.25) Rotation applied: x=76.8°, y=-48.9°, z=141.0°. diff --git a/350K/text/rot_50.txt b/350K/text/rot_50.txt index 442f942a7af6304646d4db9d727990acf87c5124..f4146b47aff9498e7d4892ce529bd473ce72cc81 100644 --- a/350K/text/rot_50.txt +++ b/350K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-9.58, -38.19, -81.72) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (0.13, -18.06, -44.62) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.36, 0.36) - Axis 2: (-0.48, 0.35, -0.81) - Axis 3: (-0.16, 0.87, 0.47) + Axis 1: (-0.42, 0.89, -0.16) + Axis 2: (0.69, 0.43, 0.58) + Axis 3: (-0.59, -0.14, 0.80) Rotation applied: x=-152.1°, y=12.0°, z=-65.4°. diff --git a/350K/text/rot_51.txt b/350K/text/rot_51.txt index 5f4d56a87363ca50131b7a5b5aff61c2e6424018..ca363220799e3d89bda3c7a23e1ffc291d24352d 100644 --- a/350K/text/rot_51.txt +++ b/350K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (26.94, 29.77, 81.34) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (12.70, 21.08, 41.37) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.96, -0.20) - Axis 2: (0.92, 0.25, 0.31) - Axis 3: (0.35, -0.12, -0.93) + Axis 1: (-0.85, -0.07, 0.52) + Axis 2: (-0.52, 0.29, -0.80) + Axis 3: (0.09, 0.95, 0.29) Rotation applied: x=73.0°, y=-48.1°, z=168.2°. diff --git a/350K/text/rot_52.txt b/350K/text/rot_52.txt index 15b7f198397556061329f2ed1e806394288e4895..be7fe59c5c0adc2abbe8f96fe4d23e164b9170ca 100644 --- a/350K/text/rot_52.txt +++ b/350K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (61.81, -23.18, -62.21) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (29.23, -9.93, -36.93) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.33, -0.77) - Axis 2: (0.13, -0.87, -0.47) - Axis 3: (0.83, 0.35, -0.43) + Axis 1: (-0.56, -0.83, 0.02) + Axis 2: (-0.82, 0.56, 0.11) + Axis 3: (0.10, -0.04, 0.99) Rotation applied: x=176.1°, y=19.1°, z=44.2°. diff --git a/350K/text/rot_53.txt b/350K/text/rot_53.txt index 1fce72712d61dc86348807fc344b811f75f86507..70f61dc54b23e7ee96805bad9d46800d7ced37f4 100644 --- a/350K/text/rot_53.txt +++ b/350K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-79.77, 39.42, -17.65) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-44.43, 15.55, -10.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.86, -0.19) - Axis 2: (0.34, -0.38, 0.86) - Axis 3: (0.81, -0.34, -0.47) + Axis 1: (-0.40, 0.03, 0.92) + Axis 2: (-0.40, 0.89, -0.20) + Axis 3: (0.83, 0.45, 0.35) Rotation applied: x=-154.3°, y=-45.3°, z=171.7°. diff --git a/350K/text/rot_54.txt b/350K/text/rot_54.txt index f5e02694e5eb7f55a1a939a8f60e8774ddc8eecf..eddc123f74cbc120540fe952c9f0f042fb023632 100644 --- a/350K/text/rot_54.txt +++ b/350K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-15.88, 39.02, 80.34) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-9.47, 15.36, 44.63) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.85, 0.46) - Axis 2: (0.84, -0.42, -0.34) - Axis 3: (0.49, 0.30, 0.82) + Axis 1: (-0.91, 0.03, -0.41) + Axis 2: (-0.15, 0.90, 0.41) + Axis 3: (0.38, 0.44, -0.81) Rotation applied: x=15.4°, y=-44.7°, z=3.6°. diff --git a/350K/text/rot_55.txt b/350K/text/rot_55.txt index 90b980aea9b2380fbfeb10052d82fbe7e459894e..a65126517f5461513662f4dc50d73ff5828e6f5c 100644 --- a/350K/text/rot_55.txt +++ b/350K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (64.09, -17.48, -61.77) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (36.48, -4.29, -31.12) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, 0.85, 0.16) - Axis 2: (0.00, 0.19, -0.98) - Axis 3: (0.87, -0.49, -0.09) + Axis 1: (-0.66, 0.51, -0.55) + Axis 2: (-0.19, 0.60, 0.78) + Axis 3: (0.72, 0.62, -0.30) Rotation applied: x=-124.0°, y=-15.0°, z=-26.4°. diff --git a/350K/text/rot_56.txt b/350K/text/rot_56.txt index 4e6ae8b51c875ba68e016a4e5f581f337fa544c5..18a58bd631fcaebd057c1e0233f63ef58e80b11e 100644 --- a/350K/text/rot_56.txt +++ b/350K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (31.37, 65.88, -53.89) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (12.74, 38.42, -26.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.69, 0.32) - Axis 2: (-0.24, 0.21, -0.95) - Axis 3: (0.72, 0.70, -0.03) + Axis 1: (-0.71, -0.39, -0.58) + Axis 2: (-0.58, -0.14, 0.80) + Axis 3: (0.40, -0.91, 0.13) Rotation applied: x=-114.2°, y=-19.0°, z=43.9°. diff --git a/350K/text/rot_57.txt b/350K/text/rot_57.txt index a9fedf9694493f90ec7bb7f5e32399968b6a856f..95084239b4bd0191af52485c9c93552f8df3c2d2 100644 --- a/350K/text/rot_57.txt +++ b/350K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-65.36, 50.85, -37.04) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-38.13, 25.01, -15.42) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.29, 0.65) - Axis 2: (-0.61, -0.21, -0.76) - Axis 3: (-0.36, 0.93, 0.03) + Axis 1: (-0.12, -0.86, -0.50) + Axis 2: (0.21, -0.52, 0.83) + Axis 3: (0.97, 0.01, -0.24) Rotation applied: x=-91.2°, y=-20.7°, z=103.0°. diff --git a/350K/text/rot_58.txt b/350K/text/rot_58.txt index 17416437c0ec50bb608f0febda80e891d63e1e49..6bdf8d11a8e1628cb1fa513e1c24c91da4769426 100644 --- a/350K/text/rot_58.txt +++ b/350K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-32.45, 49.18, -68.97) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-21.60, 27.51, -33.07) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.29, 0.49) - Axis 2: (0.56, 0.29, 0.78) - Axis 3: (-0.08, -0.91, 0.40) + Axis 1: (0.43, 0.89, 0.18) + Axis 2: (0.13, 0.14, -0.98) + Axis 3: (0.90, -0.44, 0.05) Rotation applied: x=-102.2°, y=3.5°, z=80.1°. diff --git a/350K/text/rot_6.txt b/350K/text/rot_6.txt index 21bb0f004ebf7bad6b385c779f909d75bf382998..71e6855f2184255f2b7dce4020458e5c29ac0c0d 100644 --- a/350K/text/rot_6.txt +++ b/350K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (46.12, -63.44, -45.58) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (20.06, -33.67, -27.96) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.13, -0.70) - Axis 2: (0.03, -0.99, 0.15) - Axis 3: (-0.71, 0.08, 0.70) + Axis 1: (-0.53, -0.57, 0.63) + Axis 2: (-0.78, 0.62, -0.10) + Axis 3: (0.33, 0.55, 0.77) Rotation applied: x=146.9°, y=51.6°, z=22.6°. diff --git a/350K/text/rot_7.txt b/350K/text/rot_7.txt index c58f9b1f68b1e3f3402094e7e2189193e80564bf..6f2be5bc0f41b7a5c606f5c3b657bc3e2e7155fd 100644 --- a/350K/text/rot_7.txt +++ b/350K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (-81.23, 32.85, 23.49) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (-45.30, 13.99, 8.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.51, -0.70) - Axis 2: (0.45, -0.84, 0.29) - Axis 3: (0.74, 0.17, -0.65) + Axis 1: (0.28, 0.66, -0.69) + Axis 2: (0.42, -0.73, -0.54) + Axis 3: (0.87, 0.14, 0.48) Rotation applied: x=142.2°, y=-39.0°, z=-140.3°. diff --git a/350K/text/rot_8.txt b/350K/text/rot_8.txt index 63e1fddb956e1cf22152d66c323734d8e6d3c89f..a349fe0a4f5f44540002b3d60ab9056fe7a421a8 100644 --- a/350K/text/rot_8.txt +++ b/350K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (81.13, 26.05, -31.10) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (40.79, 13.31, -21.82) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.09, 0.96) - Axis 2: (0.82, -0.55, -0.16) - Axis 3: (0.51, 0.83, -0.21) + Axis 1: (-0.13, 0.99, -0.05) + Axis 2: (0.94, 0.14, 0.30) + Axis 3: (0.31, -0.01, -0.95) Rotation applied: x=151.4°, y=14.4°, z=79.4°. diff --git a/350K/text/rot_9.txt b/350K/text/rot_9.txt index 821ff6ed1210ea65e36b2e073467e1eaa9e957d9..d1a1b98eb9eff1dca293235d61cdcbc3ff546ad7 100644 --- a/350K/text/rot_9.txt +++ b/350K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.4 Å in x, 17.6 Å in y, and 18.4 Å in z, enclosing a volume of 5642.6 ų. -Its center of mass is located at (67.69, -43.79, -41.58) Å. -The radius of gyration is 7.31 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 998.0 Ų, leading to a sphericity of 1.536. -Asphericity β = 0.776, acylindricity γ = 0.512; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. -Nearest‐neighbour distances span 0.84–13.27 Å (mean 9.74 ± 3.53). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.33 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.1°), spanning 21.7° to 178.5°. +The nanoparticle spans about 17.0 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5275.2 ų. +Its center of mass is located at (33.79, -28.08, -19.67) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 965.3 Ų, leading to a sphericity of 1.518. +Asphericity β = 0.930, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.02 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.38 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.3°), spanning 21.3° to 179.8°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.89, 0.38) - Axis 2: (-0.95, 0.13, -0.29) - Axis 3: (-0.21, 0.43, 0.88) + Axis 1: (-0.44, -0.24, -0.87) + Axis 2: (-0.86, -0.17, 0.48) + Axis 3: (0.27, -0.95, 0.13) Rotation applied: x=-44.1°, y=61.3°, z=-107.1°. diff --git a/400K/text/rot_0.txt b/400K/text/rot_0.txt index 3b8eb912e022f41433aa92686bf66e31ef6d68cb..8cea26e83c1bca251fc0d7008c606fafb1ea6a65 100644 --- a/400K/text/rot_0.txt +++ b/400K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (25.38, 25.38, 32.08) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.69, 0.71) - Axis 2: (-0.31, 0.65, 0.69) - Axis 3: (0.94, 0.30, 0.14) + Axis 1: (-0.94, 0.17, 0.31) + Axis 2: (0.24, 0.95, 0.20) + Axis 3: (0.26, -0.26, 0.93) Rotation applied: x=0°, y=0°, z=0°. diff --git a/400K/text/rot_1.txt b/400K/text/rot_1.txt index ed243548f25811fcfa2b07edb71ab38254f5e377..4d2f6126110589ccfcc03f7b480307661077a28f 100644 --- a/400K/text/rot_1.txt +++ b/400K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-80.81, 41.07, 3.50) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-44.92, 17.27, -1.16) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.72, -0.53) - Axis 2: (0.40, -0.69, 0.60) - Axis 3: (0.80, -0.06, -0.60) + Axis 1: (0.38, 0.39, -0.84) + Axis 2: (0.49, -0.85, -0.17) + Axis 3: (0.78, 0.35, 0.52) Rotation applied: x=167.6°, y=-43.7°, z=-159.8°. diff --git a/400K/text/rot_10.txt b/400K/text/rot_10.txt index b9213bb83ec17e4d6bc5ee14ddffc410ca0f60cc..f09efec5b704d9f6e2454aca2c22ebbf85b6c4fb 100644 --- a/400K/text/rot_10.txt +++ b/400K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-5.72, -55.89, -71.22) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (2.48, -31.09, -36.67) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.30, -0.10) - Axis 2: (-0.15, -0.17, 0.97) - Axis 3: (0.28, 0.94, 0.21) + Axis 1: (-0.31, -0.85, 0.43) + Axis 2: (0.51, 0.24, 0.83) + Axis 3: (0.81, -0.47, -0.35) Rotation applied: x=-129.4°, y=-6.8°, z=-101.6°. diff --git a/400K/text/rot_11.txt b/400K/text/rot_11.txt index e90d4af45fe5bbd308e1acb2cbc1fa150413921c..b4ff0aee971ff73ac78289ca67b47467525cadb1 100644 --- a/400K/text/rot_11.txt +++ b/400K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-60.05, 62.44, -26.92) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-34.44, 32.37, -9.14) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, -0.07, 0.85) - Axis 2: (-0.84, -0.10, -0.53) - Axis 3: (-0.12, 0.99, 0.00) + Axis 1: (-0.42, -0.84, -0.34) + Axis 2: (0.39, -0.50, 0.77) + Axis 3: (-0.82, 0.20, 0.54) Rotation applied: x=-75.7°, y=-15.7°, z=84.5°. diff --git a/400K/text/rot_12.txt b/400K/text/rot_12.txt index 802f6b39f46ede7c4cc3d2bdf606ac9d75eeefcb..c513d660a876a50957820d310dfdbc3d593043c5 100644 --- a/400K/text/rot_12.txt +++ b/400K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (38.40, -81.71, -8.80) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (21.56, -41.83, -10.14) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.16, 0.96) - Axis 2: (0.40, 0.88, 0.24) - Axis 3: (0.88, -0.44, 0.15) + Axis 1: (-0.95, -0.19, -0.26) + Axis 2: (0.09, -0.92, 0.38) + Axis 3: (-0.31, 0.33, 0.89) Rotation applied: x=146.5°, y=-5.8°, z=-7.1°. diff --git a/400K/text/rot_13.txt b/400K/text/rot_13.txt index 9d74b7e79690ac1400f6d602f9953aaf093a99f1..f4b7ddbd764eb2a73227cf86b97bc77b1a496930 100644 --- a/400K/text/rot_13.txt +++ b/400K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-83.18, -31.40, 18.00) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-44.24, -18.55, 4.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.35, 0.93) - Axis 2: (0.89, -0.45, 0.05) - Axis 3: (0.44, 0.82, -0.37) + Axis 1: (0.20, -0.93, 0.31) + Axis 2: (0.79, -0.04, -0.61) + Axis 3: (0.58, 0.37, 0.72) Rotation applied: x=131.8°, y=-14.7°, z=-98.9°. diff --git a/400K/text/rot_14.txt b/400K/text/rot_14.txt index 72c84788e5634a7dedb197f82ae8e3244b911a5a..423c8021a448ea2d867ee9222c1ec6873449e483 100644 --- a/400K/text/rot_14.txt +++ b/400K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (22.16, -12.12, -87.13) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (17.10, -7.70, -44.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.22, -0.22) - Axis 2: (0.31, 0.66, -0.69) - Axis 3: (0.01, 0.72, 0.69) + Axis 1: (-0.19, -0.97, -0.12) + Axis 2: (0.25, -0.17, 0.95) + Axis 3: (0.95, -0.15, -0.28) Rotation applied: x=-117.1°, y=24.2°, z=-89.4°. diff --git a/400K/text/rot_15.txt b/400K/text/rot_15.txt index c724da03bd5fca38e41be613f26b89b497b45853..c08ef1d8aa1fb8eda68d2618344310acff9e0e52 100644 --- a/400K/text/rot_15.txt +++ b/400K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (62.60, 63.66, 16.03) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (29.27, 36.31, 11.93) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.61, -0.52, -0.60) - Axis 2: (-0.22, -0.83, 0.50) - Axis 3: (0.76, 0.17, 0.62) + Axis 1: (-0.46, 0.37, -0.81) + Axis 2: (0.86, 0.42, -0.30) + Axis 3: (-0.22, 0.83, 0.51) Rotation applied: x=-73.4°, y=-54.7°, z=-3.4°. diff --git a/400K/text/rot_16.txt b/400K/text/rot_16.txt index f01678ce9f2e9a85fb55738934b55f6c76154807..7f152696233fa11a361a808ecc34209421b831cb 100644 --- a/400K/text/rot_16.txt +++ b/400K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-8.06, 77.52, 46.41) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (1.49, 41.63, 24.13) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.17, 0.01) - Axis 2: (-0.01, 0.17, 0.99) - Axis 3: (-0.17, 0.97, -0.17) + Axis 1: (0.12, -0.66, 0.74) + Axis 2: (-0.58, 0.56, 0.59) + Axis 3: (0.81, 0.50, 0.32) Rotation applied: x=43.2°, y=27.9°, z=92.7°. diff --git a/400K/text/rot_17.txt b/400K/text/rot_17.txt index 1b0745924dcfb454f7a5ee3ccecfaafa69c95106..fc9bc513da264cb10dea00994832f1a884a3a5f0 100644 --- a/400K/text/rot_17.txt +++ b/400K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-34.40, 74.17, -39.29) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-13.42, 39.47, -24.07) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.12, 0.59) - Axis 2: (0.05, 0.96, 0.27) - Axis 3: (-0.60, 0.25, -0.76) + Axis 1: (-0.50, -0.40, -0.77) + Axis 2: (-0.67, 0.74, 0.06) + Axis 3: (-0.54, -0.55, 0.64) Rotation applied: x=134.0°, y=60.5°, z=-173.7°. diff --git a/400K/text/rot_18.txt b/400K/text/rot_18.txt index 18803591d63891b87a5efb55f08a7212639281fb..c879f23ae53c633cda094a8f80bb650fb3c34015 100644 --- a/400K/text/rot_18.txt +++ b/400K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (79.25, -44.13, -0.05) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (43.74, -19.68, -4.14) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, 0.58, -0.72) - Axis 2: (0.29, -0.81, -0.50) - Axis 3: (0.88, 0.01, 0.48) + Axis 1: (-0.52, -0.52, -0.68) + Axis 2: (0.49, -0.83, 0.26) + Axis 3: (-0.70, -0.20, 0.68) Rotation applied: x=158.4°, y=-31.6°, z=23.4°. diff --git a/400K/text/rot_19.txt b/400K/text/rot_19.txt index 39d163aaf7ef3848ef4c6f58f6a27b3760ef4771..bcbef48c1a3c0d5e57081629ea0deff7198affae 100644 --- a/400K/text/rot_19.txt +++ b/400K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (18.14, 35.17, 81.63) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (4.97, 15.75, 45.22) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.45, 0.43) - Axis 2: (-0.27, 0.87, 0.41) - Axis 3: (-0.55, 0.20, -0.81) + Axis 1: (-0.60, 0.70, -0.39) + Axis 2: (0.49, 0.71, 0.51) + Axis 3: (0.63, 0.11, -0.77) Rotation applied: x=17.4°, y=-43.3°, z=-45.3°. diff --git a/400K/text/rot_2.txt b/400K/text/rot_2.txt index 2b30d3bdf7f12873c6bc2ede57dca1b979a2c98f..62e43b8f86098c0b5721e5fadfeff9baee1baa79 100644 --- a/400K/text/rot_2.txt +++ b/400K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-3.64, 89.82, 12.14) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (3.87, 47.58, 6.21) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.10, 0.01) - Axis 2: (-0.04, 0.54, 0.84) - Axis 3: (-0.08, 0.84, -0.54) + Axis 1: (0.03, -0.33, 0.94) + Axis 2: (-0.56, 0.78, 0.29) + Axis 3: (0.83, 0.54, 0.16) Rotation applied: x=38.3°, y=50.8°, z=85.3°. diff --git a/400K/text/rot_20.txt b/400K/text/rot_20.txt index c55f67122fbcfeb30efe73fe678d4c8841449e00..ad7fc2b740397fe4658ddabb1529bf5f61b2cd09 100644 --- a/400K/text/rot_20.txt +++ b/400K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-6.58, -35.70, -83.13) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (2.26, -18.23, -44.50) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.09, 0.18) - Axis 2: (-0.20, 0.43, -0.88) - Axis 3: (-0.01, 0.90, 0.44) + Axis 1: (-0.13, 0.97, -0.19) + Axis 2: (-0.61, -0.23, -0.76) + Axis 3: (0.78, -0.01, -0.62) Rotation applied: x=-143.3°, y=9.4°, z=-79.2°. diff --git a/400K/text/rot_21.txt b/400K/text/rot_21.txt index d9624c35702034056c7ffd5d6acf32451c5c8340..814c2d38f5c43cd1d150ed8a12aab57a60f10405 100644 --- a/400K/text/rot_21.txt +++ b/400K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-11.87, -37.00, 81.97) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-9.40, -23.74, 40.81) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.75, -0.36) - Axis 2: (-0.69, 0.18, 0.70) - Axis 3: (0.46, -0.64, 0.62) + Axis 1: (-0.78, 0.62, -0.05) + Axis 2: (0.04, 0.14, 0.99) + Axis 3: (0.62, 0.77, -0.14) Rotation applied: x=70.8°, y=-18.6°, z=-52.3°. diff --git a/400K/text/rot_22.txt b/400K/text/rot_22.txt index 4a891e3398a0344a216f9b0b4e33ac189b03a1fd..7bb76a32a51ad0c21e5776a99d7c22e3d841c547 100644 --- a/400K/text/rot_22.txt +++ b/400K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-68.59, -24.99, -53.85) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-34.19, -18.62, -28.32) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.95, 0.03) - Axis 2: (-0.08, 0.01, -1.00) - Axis 3: (0.95, 0.31, -0.07) + Axis 1: (-0.70, -0.26, 0.67) + Axis 2: (-0.72, 0.30, -0.63) + Axis 3: (0.04, 0.92, 0.39) Rotation applied: x=-139.1°, y=-22.1°, z=-154.1°. diff --git a/400K/text/rot_23.txt b/400K/text/rot_23.txt index e6fa7908b4a7f8715b125c1250c19f4c767214a4..bd5db23c6fd84d9d92a7bb06c76feb11abefd174 100644 --- a/400K/text/rot_23.txt +++ b/400K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (63.95, -41.70, -48.99) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (37.70, -18.41, -23.61) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.60, -0.34) - Axis 2: (-0.31, -0.16, 0.94) - Axis 3: (-0.62, 0.78, -0.07) + Axis 1: (0.30, -0.71, 0.63) + Axis 2: (-0.19, 0.60, 0.77) + Axis 3: (0.93, 0.36, -0.05) Rotation applied: x=-115.5°, y=-23.4°, z=-51.4°. diff --git a/400K/text/rot_24.txt b/400K/text/rot_24.txt index 5468ee2e32883b349abd2a7cb6d99f312a7ef031..d98f0571008fe1cfd768035c7b33a5d537d4531c 100644 --- a/400K/text/rot_24.txt +++ b/400K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-30.46, 31.33, -79.50) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-12.20, 20.84, -41.65) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.77, -0.00) - Axis 2: (-0.76, 0.62, -0.21) - Axis 3: (-0.16, 0.13, 0.98) + Axis 1: (-0.60, 0.48, 0.65) + Axis 2: (0.74, 0.02, 0.67) + Axis 3: (-0.31, -0.88, 0.36) Rotation applied: x=-122.5°, y=59.0°, z=-25.8°. diff --git a/400K/text/rot_25.txt b/400K/text/rot_25.txt index 750fe89ba352a7428579922797cd814fde5ba9e7..6dfba3f749d76f2fa73fcf1f4b0b88762ad74402 100644 --- a/400K/text/rot_25.txt +++ b/400K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-79.58, 28.69, -32.75) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-44.11, 15.19, -11.88) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.02, 0.90) - Axis 2: (-0.78, -0.52, -0.36) - Axis 3: (-0.46, 0.86, -0.23) + Axis 1: (-0.11, -0.99, -0.04) + Axis 2: (0.58, -0.10, 0.81) + Axis 3: (0.81, -0.06, -0.58) Rotation applied: x=-68.6°, y=-0.0°, z=104.0°. diff --git a/400K/text/rot_26.txt b/400K/text/rot_26.txt index 77f1e23d191f3b72ac91311b41f79df0611618fd..deeda4dd9da5e950b5c9e09b05b21879fe6d3d47 100644 --- a/400K/text/rot_26.txt +++ b/400K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-41.06, 4.40, 80.77) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-20.85, -3.38, 43.26) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.98, 0.16) - Axis 2: (0.97, 0.06, -0.24) - Axis 3: (0.23, 0.18, 0.96) + Axis 1: (-0.77, -0.17, -0.61) + Axis 2: (-0.59, 0.53, 0.60) + Axis 3: (-0.22, -0.83, 0.51) Rotation applied: x=39.1°, y=-57.8°, z=7.8°. diff --git a/400K/text/rot_27.txt b/400K/text/rot_27.txt index 8acc39f8f0564aaf3b62c14b076f5abe24a51f8a..e03dc9a63a3376cecc9fda4461e9d8571e0c513b 100644 --- a/400K/text/rot_27.txt +++ b/400K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-32.57, -66.34, -52.60) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-15.35, -38.89, -23.86) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.72, 0.62) - Axis 2: (-0.42, 0.49, 0.77) - Axis 3: (0.85, 0.50, 0.15) + Axis 1: (-0.93, -0.10, 0.36) + Axis 2: (-0.32, -0.26, -0.91) + Axis 3: (-0.18, 0.96, -0.21) Rotation applied: x=-96.0°, y=-9.8°, z=-156.0°. diff --git a/400K/text/rot_28.txt b/400K/text/rot_28.txt index 6a40befeb34168fa4a74fb6bdf6042494c90d009..743416a45899249e9d9c9ee776ffc02d70aa9b40 100644 --- a/400K/text/rot_28.txt +++ b/400K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-17.69, -6.20, 88.75) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-4.30, -6.04, 47.56) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.50, -0.19) - Axis 2: (0.52, 0.69, -0.51) - Axis 3: (0.12, 0.53, 0.84) + Axis 1: (-0.42, -0.84, -0.35) + Axis 2: (-0.70, 0.06, 0.71) + Axis 3: (0.58, -0.54, 0.61) Rotation applied: x=37.4°, y=-40.6°, z=60.0°. diff --git a/400K/text/rot_29.txt b/400K/text/rot_29.txt index 268261714a04629d604cc04691dfc517dfa924c4..83d536d85be2d8c4009bf6a23e6aa88dd6771613 100644 --- a/400K/text/rot_29.txt +++ b/400K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (2.18, -17.11, 89.06) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-1.15, -14.25, 45.97) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, 0.91, 0.11) - Axis 2: (0.66, -0.21, -0.72) - Axis 3: (0.63, -0.37, 0.69) + Axis 1: (-0.90, 0.43, -0.10) + Axis 2: (0.08, 0.39, 0.92) + Axis 3: (0.43, 0.82, -0.38) Rotation applied: x=55.9°, y=-24.2°, z=-34.7°. diff --git a/400K/text/rot_3.txt b/400K/text/rot_3.txt index e10835bd044db3810c6c4e51eecfa8fe495cfc9d..7e875faf7bac27a0ba245d05b53c44bac8573d54 100644 --- a/400K/text/rot_3.txt +++ b/400K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (26.48, 64.51, 58.02) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (8.53, 36.02, 30.77) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.40, 0.06) - Axis 2: (0.38, 0.91, -0.17) - Axis 3: (0.12, 0.13, 0.98) + Axis 1: (-0.15, -0.45, 0.88) + Axis 2: (-0.77, -0.50, -0.39) + Axis 3: (-0.62, 0.74, 0.27) Rotation applied: x=67.7°, y=-80.8°, z=-136.2°. diff --git a/400K/text/rot_30.txt b/400K/text/rot_30.txt index 7124ac7d64287a29e0a71562d62e5a83b262c78b..84c93dc54492bea608731ceae4c084fa27e99017 100644 --- a/400K/text/rot_30.txt +++ b/400K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (37.19, 67.78, -47.45) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (24.78, 33.16, -24.56) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.39, -0.06) - Axis 2: (0.36, 0.88, 0.30) - Axis 3: (-0.17, -0.26, 0.95) + Axis 1: (-0.08, -0.34, -0.94) + Axis 2: (0.11, -0.94, 0.34) + Axis 3: (0.99, 0.07, -0.11) Rotation applied: x=-48.5°, y=79.7°, z=-27.4°. diff --git a/400K/text/rot_31.txt b/400K/text/rot_31.txt index 22893833b9f820b3ff7f9d77d6681697d8591ec2..e418ab61d3ae2acb6fe45e0c05ee5f23f5dcfdd2 100644 --- a/400K/text/rot_31.txt +++ b/400K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-19.84, 79.87, 38.15) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-15.67, 40.07, 21.59) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.30, 0.27) - Axis 2: (-0.38, 0.83, -0.40) - Axis 3: (0.10, 0.47, 0.88) + Axis 1: (0.31, -0.14, 0.94) + Axis 2: (0.24, 0.97, 0.07) + Axis 3: (0.92, -0.20, -0.34) Rotation applied: x=-78.3°, y=-79.5°, z=53.2°. diff --git a/400K/text/rot_32.txt b/400K/text/rot_32.txt index c348f8dd5c1b69b55cdd6b00c320d32f629af854..2660597c2f189d4e3fc6ec1acd43b1cdf967ca10 100644 --- a/400K/text/rot_32.txt +++ b/400K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-42.39, 45.89, -65.77) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-22.79, 28.77, -31.15) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.81, 0.57) - Axis 2: (0.97, -0.03, 0.25) - Axis 3: (0.22, 0.58, -0.78) + Axis 1: (-0.77, -0.45, 0.46) + Axis 2: (-0.49, -0.06, -0.87) + Axis 3: (-0.41, 0.89, 0.17) Rotation applied: x=-80.9°, y=36.3°, z=51.9°. diff --git a/400K/text/rot_33.txt b/400K/text/rot_33.txt index a8d2b876e56033deac204cd5acbd24bfb8dc7f61..5f3fce0eb7d55947c60d9655ab7863b5099508bc 100644 --- a/400K/text/rot_33.txt +++ b/400K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (37.49, 17.89, -80.64) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (22.74, 4.47, -42.20) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.84, -0.01) - Axis 2: (0.81, 0.53, -0.23) - Axis 3: (0.19, 0.14, 0.97) + Axis 1: (-0.65, -0.44, -0.62) + Axis 2: (-0.19, -0.70, 0.69) + Axis 3: (-0.74, 0.57, 0.37) Rotation applied: x=-122.4°, y=57.4°, z=-133.2°. diff --git a/400K/text/rot_34.txt b/400K/text/rot_34.txt index 2f9d89afc2fe62dbc7fc06511f90898d8ed1e665..3471afc39746dc40275674786b5b1f2a4be4f971 100644 --- a/400K/text/rot_34.txt +++ b/400K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-2.19, -76.04, 49.42) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-0.19, -36.96, 30.84) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, 0.49, 0.85) - Axis 2: (-0.73, 0.65, -0.22) - Axis 3: (0.66, 0.58, -0.47) + Axis 1: (-0.97, -0.05, 0.24) + Axis 2: (-0.05, 1.00, 0.01) + Axis 3: (-0.24, -0.00, -0.97) Rotation applied: x=-20.3°, y=-28.5°, z=-161.1°. diff --git a/400K/text/rot_35.txt b/400K/text/rot_35.txt index 63f615cbd178d316f145a5d1c79a12161b2276ae..7efe45fa01b4f64643054092368fe2ce00f210a1 100644 --- a/400K/text/rot_35.txt +++ b/400K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-79.52, -9.70, 42.56) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-44.25, -1.14, 18.93) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, -0.69, 0.57) - Axis 2: (-0.35, 0.45, 0.82) - Axis 3: (0.82, 0.57, 0.05) + Axis 1: (-0.43, -0.72, -0.55) + Axis 2: (-0.47, -0.34, 0.82) + Axis 3: (-0.77, 0.61, -0.19) Rotation applied: x=80.4°, y=21.5°, z=-140.3°. diff --git a/400K/text/rot_36.txt b/400K/text/rot_36.txt index 4480c057c066a16f80364dc623e2992a5932617c..9d7eb08c86342cba579ae3a87f3d3a2cf788eee3 100644 --- a/400K/text/rot_36.txt +++ b/400K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-42.88, 3.45, -79.86) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-27.69, 1.99, -39.33) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.02, 0.43) - Axis 2: (0.30, 0.74, 0.61) - Axis 3: (-0.30, 0.68, -0.67) + Axis 1: (0.06, -0.99, 0.15) + Axis 2: (-0.07, 0.15, 0.99) + Axis 3: (1.00, 0.07, 0.06) Rotation applied: x=-103.0°, y=23.0°, z=108.9°. diff --git a/400K/text/rot_37.txt b/400K/text/rot_37.txt index 119aac0a7d6137287db91721d9d5a7f67ee882c4..12bd24fe6d247af96be30254af960c430a57a5d0 100644 --- a/400K/text/rot_37.txt +++ b/400K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-72.12, 36.72, 40.97) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-41.50, 15.94, 18.47) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.55, -0.52) - Axis 2: (0.52, -0.82, 0.22) - Axis 3: (-0.55, -0.13, 0.82) + Axis 1: (0.12, 0.61, -0.78) + Axis 2: (0.35, -0.76, -0.55) + Axis 3: (0.93, 0.21, 0.30) Rotation applied: x=131.5°, y=-51.5°, z=-134.3°. diff --git a/400K/text/rot_38.txt b/400K/text/rot_38.txt index f44ecc22ac3f63af0efba827dec49a214c48911e..a8925585968e87445f28b7aa6d331526ac04a342 100644 --- a/400K/text/rot_38.txt +++ b/400K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (37.47, -64.09, -52.12) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (24.29, -34.02, -23.88) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.07, -0.58) - Axis 2: (0.58, 0.08, -0.81) - Axis 3: (0.01, 0.99, 0.11) + Axis 1: (0.36, 0.83, -0.42) + Axis 2: (0.00, -0.45, -0.89) + Axis 3: (0.93, -0.32, 0.16) Rotation applied: x=-99.4°, y=-12.8°, z=-95.6°. diff --git a/400K/text/rot_39.txt b/400K/text/rot_39.txt index 86113f4ab2b5b59128fc4cb774df33aa1e013ebb..c5e663ee9140fe327bf31d05b276cf5fc799b365 100644 --- a/400K/text/rot_39.txt +++ b/400K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-21.37, -56.07, -68.03) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-8.20, -26.26, -39.51) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.54, 0.67) - Axis 2: (-0.80, -0.01, -0.60) - Axis 3: (-0.34, 0.84, 0.42) + Axis 1: (-0.76, 0.65, -0.03) + Axis 2: (0.61, 0.73, 0.32) + Axis 3: (-0.23, -0.22, 0.95) Rotation applied: x=-176.5°, y=16.9°, z=-49.1°. diff --git a/400K/text/rot_4.txt b/400K/text/rot_4.txt index 174008501c7d27a26fb4bc58353dd280d8bc9a93..e710e14bf64695a3fb3d8d256914daafc71823a0 100644 --- a/400K/text/rot_4.txt +++ b/400K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (83.68, -6.49, 34.40) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (41.95, -2.73, 23.46) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.13, 0.94) - Axis 2: (0.70, 0.70, 0.14) - Axis 3: (0.64, -0.70, 0.31) + Axis 1: (0.07, -0.98, 0.17) + Axis 2: (0.98, 0.04, -0.19) + Axis 3: (0.18, 0.18, 0.97) Rotation applied: x=-29.7°, y=-21.3°, z=-68.2°. diff --git a/400K/text/rot_40.txt b/400K/text/rot_40.txt index 079825d5fd3552297d36a5b116e0a723adfb6a07..83d844d2520c200f8b443282a01c08f8f1758b6e 100644 --- a/400K/text/rot_40.txt +++ b/400K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-52.21, -18.17, -71.92) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-22.78, -9.96, -41.22) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.06, 0.62) - Axis 2: (0.46, -0.62, 0.64) - Axis 3: (0.42, 0.79, 0.45) + Axis 1: (-0.04, -1.00, 0.03) + Axis 2: (0.92, -0.03, 0.39) + Axis 3: (-0.38, 0.05, 0.92) Rotation applied: x=-172.2°, y=17.4°, z=-99.7°. diff --git a/400K/text/rot_41.txt b/400K/text/rot_41.txt index 2c3b07ea90dad387ef0b7dbd50083edce0680f16..a737bf990eaf26438d314225294efb9033931750 100644 --- a/400K/text/rot_41.txt +++ b/400K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (4.76, -90.53, -3.22) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (4.98, -47.38, -6.93) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.00, 0.91) - Axis 2: (0.67, 0.67, 0.31) - Axis 3: (0.61, -0.74, 0.28) + Axis 1: (-0.90, 0.17, -0.40) + Axis 2: (0.33, 0.86, -0.38) + Axis 3: (-0.28, 0.48, 0.83) Rotation applied: x=148.0°, y=-14.5°, z=-30.0°. diff --git a/400K/text/rot_42.txt b/400K/text/rot_42.txt index c6a40559d917f5aec379931f7ca02d744184c26b..3ec3040b662ae8877a83e721401c13e518412155 100644 --- a/400K/text/rot_42.txt +++ b/400K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (39.67, -40.95, 70.55) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (26.11, -20.31, 34.97) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.18, 0.35) - Axis 2: (-0.24, 0.96, -0.14) - Axis 3: (-0.31, -0.21, -0.93) + Axis 1: (0.10, 0.76, 0.64) + Axis 2: (0.11, 0.63, -0.77) + Axis 3: (0.99, -0.15, 0.02) Rotation applied: x=91.8°, y=-52.1°, z=58.4°. diff --git a/400K/text/rot_43.txt b/400K/text/rot_43.txt index db8b13ed3444ab2770a76631daf608327309dc21..64a129783d6a50364ccd6c9634ff1d3b64005fc5 100644 --- a/400K/text/rot_43.txt +++ b/400K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (57.99, 47.80, -50.81) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (31.17, 29.01, -22.46) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, -0.70, -0.71) - Axis 2: (0.17, -0.72, 0.68) - Axis 3: (0.98, 0.03, -0.21) + Axis 1: (-0.88, 0.41, -0.26) + Axis 2: (0.35, 0.17, -0.92) + Axis 3: (0.33, 0.89, 0.30) Rotation applied: x=-89.4°, y=-5.6°, z=-6.5°. diff --git a/400K/text/rot_44.txt b/400K/text/rot_44.txt index 361561394428ae7878ea8765d2f58a2376c47d30..bccdcb4ec6fb80dac1935d17d5e8cfab7ee91bca 100644 --- a/400K/text/rot_44.txt +++ b/400K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (37.82, 61.56, 54.85) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (25.07, 31.49, 26.40) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.14, 0.39) - Axis 2: (0.38, -0.10, 0.92) - Axis 3: (-0.16, -0.99, -0.04) + Axis 1: (0.10, -0.84, 0.54) + Axis 2: (-0.09, 0.53, 0.84) + Axis 3: (0.99, 0.13, 0.03) Rotation applied: x=67.6°, y=17.5°, z=81.3°. diff --git a/400K/text/rot_45.txt b/400K/text/rot_45.txt index 2848d7fd01d9d8b8499ad2c967e70bb2824bf9c2..43627c18245dd55a5dd6fea6cc68c32cbfc2d610 100644 --- a/400K/text/rot_45.txt +++ b/400K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (52.98, -26.08, 68.86) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (23.26, -14.11, 39.71) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.06, 0.64) - Axis 2: (-0.51, -0.54, -0.67) - Axis 3: (-0.39, 0.84, -0.38) + Axis 1: (-0.01, -0.99, -0.10) + Axis 2: (0.93, -0.05, 0.36) + Axis 3: (-0.36, -0.09, 0.93) Rotation applied: x=6.7°, y=-13.2°, z=-83.2°. diff --git a/400K/text/rot_46.txt b/400K/text/rot_46.txt index 3a108eecaa3098983435b2bbe1e7f164b3351427..bab6424f0ca47ad5ddf3073adc3aed84d97ec63c 100644 --- a/400K/text/rot_46.txt +++ b/400K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-54.69, -53.42, 48.82) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-29.18, -31.84, 21.27) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.66, -0.74) - Axis 2: (-0.99, 0.02, 0.12) - Axis 3: (0.06, -0.75, 0.66) + Axis 1: (-0.66, 0.61, -0.44) + Axis 2: (0.60, 0.07, -0.80) + Axis 3: (0.46, 0.79, 0.41) Rotation applied: x=114.1°, y=-29.6°, z=-65.8°. diff --git a/400K/text/rot_47.txt b/400K/text/rot_47.txt index d0b2993782196c64e7d41cb0c868d93480969cb8..a38479ca019305d0c8eb8ea57e5dbb882b1267e5 100644 --- a/400K/text/rot_47.txt +++ b/400K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-7.93, -41.67, 80.18) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-1.41, -26.58, 40.11) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, -0.83, -0.32) - Axis 2: (0.74, 0.56, -0.37) - Axis 3: (-0.49, 0.07, -0.87) + Axis 1: (-0.85, -0.28, -0.46) + Axis 2: (-0.47, -0.02, 0.88) + Axis 3: (0.26, -0.96, 0.11) Rotation applied: x=78.8°, y=-41.7°, z=0.7°. diff --git a/400K/text/rot_48.txt b/400K/text/rot_48.txt index 4b5992e338fe9843a6e8731ad941889b16d77518..2bb10c4910c9fb3d5d6a62111e0ea8fdc807492c 100644 --- a/400K/text/rot_48.txt +++ b/400K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-62.71, 24.66, -60.73) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-37.19, 10.78, -28.61) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, 0.38, -0.54) - Axis 2: (0.34, 0.48, 0.81) - Axis 3: (0.57, -0.79, 0.23) + Axis 1: (-0.24, 0.91, 0.32) + Axis 2: (-0.18, 0.29, -0.94) + Axis 3: (0.95, 0.29, -0.09) Rotation applied: x=-101.8°, y=-5.9°, z=121.2°. diff --git a/400K/text/rot_49.txt b/400K/text/rot_49.txt index a5730ae21d60834cafce78a284fb2f8b05373fa4..e257a49b8b9c87dc6b56e190aa4f60496af77007 100644 --- a/400K/text/rot_49.txt +++ b/400K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-53.34, -59.10, -43.48) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-23.42, -33.82, -25.01) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.49, 0.40) - Axis 2: (0.43, -0.05, 0.90) - Axis 3: (0.46, 0.87, -0.17) + Axis 1: (-0.09, -0.72, 0.68) + Axis 2: (0.92, 0.20, 0.34) + Axis 3: (-0.38, 0.66, 0.65) Rotation applied: x=-163.4°, y=-23.1°, z=-103.1°. diff --git a/400K/text/rot_5.txt b/400K/text/rot_5.txt index 19c9eed25153d710817efb3b850604034f267572..a84f15c1b6f862d7b25590016cf08df405b0c291 100644 --- a/400K/text/rot_5.txt +++ b/400K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-27.24, -52.37, -68.88) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-19.73, -27.61, -34.15) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.05, 0.34) - Axis 2: (-0.01, 0.99, 0.10) - Axis 3: (-0.34, 0.09, -0.94) + Axis 1: (0.28, -0.68, 0.67) + Axis 2: (-0.28, 0.61, 0.74) + Axis 3: (0.92, 0.40, 0.02) Rotation applied: x=-86.2°, y=54.1°, z=137.9°. diff --git a/400K/text/rot_50.txt b/400K/text/rot_50.txt index d8b70503338174622057d16fe1c735090982f801..97c8d47ea4564b463a6b29a23863e1b898ab4a4b 100644 --- a/400K/text/rot_50.txt +++ b/400K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (0.68, -88.57, -19.56) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (6.13, -46.51, -10.81) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.02, 0.11) - Axis 2: (-0.11, -0.47, -0.87) - Axis 3: (-0.03, 0.88, -0.47) + Axis 1: (0.10, -0.40, 0.91) + Axis 2: (0.54, 0.79, 0.29) + Axis 3: (0.84, -0.46, -0.30) Rotation applied: x=-150.4°, y=-44.8°, z=-74.9°. diff --git a/400K/text/rot_51.txt b/400K/text/rot_51.txt index dadd9464ab8f7eb6057f73b9293d99af05e89cd5..48a3e3b97defb71d4ed8c67b434293711f6aead0 100644 --- a/400K/text/rot_51.txt +++ b/400K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (74.78, -36.19, -36.42) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (37.28, -24.38, -18.25) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, -0.94, 0.15) - Axis 2: (0.88, -0.23, 0.42) - Axis 3: (-0.36, 0.27, 0.90) + Axis 1: (-0.26, -0.08, -0.96) + Axis 2: (-0.95, -0.15, 0.27) + Axis 3: (0.17, -0.98, 0.03) Rotation applied: x=-21.4°, y=73.0°, z=-85.7°. diff --git a/400K/text/rot_52.txt b/400K/text/rot_52.txt index a7b9acd18d50a0d911b19826182556b35b9076c2..82db74f2a5f59c4d56b730812ca76d22027c2046 100644 --- a/400K/text/rot_52.txt +++ b/400K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-83.12, 9.46, 35.08) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-44.38, -0.78, 18.62) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, -0.99, 0.03) - Axis 2: (0.88, -0.13, 0.45) - Axis 3: (-0.44, 0.10, 0.89) + Axis 1: (0.19, -0.01, 0.98) + Axis 2: (0.77, -0.62, -0.16) + Axis 3: (0.61, 0.79, -0.11) Rotation applied: x=-164.8°, y=-80.2°, z=-157.7°. diff --git a/400K/text/rot_53.txt b/400K/text/rot_53.txt index cc93d2c1c4bb8416beeea4812eacd3f16138c1d3..50a7d17c1dd6760f5d40d639f9eacc1fc2af4402 100644 --- a/400K/text/rot_53.txt +++ b/400K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-64.98, -41.91, -47.42) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-37.46, -22.51, -20.19) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, 0.11, -0.80) - Axis 2: (-0.12, -0.97, -0.22) - Axis 3: (0.80, -0.23, 0.55) + Axis 1: (-0.56, 0.77, -0.29) + Axis 2: (0.23, 0.49, 0.84) + Axis 3: (0.79, 0.41, -0.45) Rotation applied: x=-68.6°, y=21.0°, z=147.4°. diff --git a/400K/text/rot_54.txt b/400K/text/rot_54.txt index 2b6f0fca9562342b3bd483ecca054f7aab441c40..8ec2d06e2dcb772add538e4101e399c12e550ef9 100644 --- a/400K/text/rot_54.txt +++ b/400K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-20.60, -14.54, -87.14) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-12.40, -2.11, -46.47) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.95, -0.14) - Axis 2: (0.85, 0.33, 0.42) - Axis 3: (0.44, 0.00, -0.90) + Axis 1: (-0.87, -0.21, 0.45) + Axis 2: (0.20, 0.68, 0.70) + Axis 3: (-0.45, 0.70, -0.55) Rotation applied: x=-139.0°, y=46.8°, z=18.4°. diff --git a/400K/text/rot_55.txt b/400K/text/rot_55.txt index 8a47e0d813304b1c6d5b7a261eeca89633a1d43e..9af7d276f69f96f152d51c02f2ce0bd380015b62 100644 --- a/400K/text/rot_55.txt +++ b/400K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (1.42, -56.16, -71.22) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-4.05, -27.08, -39.59) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.39, -0.39) - Axis 2: (0.38, 0.92, 0.11) - Axis 3: (0.40, -0.06, -0.91) + Axis 1: (-0.54, -0.52, 0.66) + Axis 2: (-0.36, 0.85, 0.38) + Axis 3: (-0.76, -0.03, -0.65) Rotation applied: x=-170.6°, y=60.9°, z=35.2°. diff --git a/400K/text/rot_56.txt b/400K/text/rot_56.txt index a055d2832023d5265a2e3ee91f59571f1004076d..6faab398f53ee549bfd6503e82bb065d5ef82b1d 100644 --- a/400K/text/rot_56.txt +++ b/400K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-72.47, -54.51, -2.27) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-38.76, -27.71, -6.87) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, -0.15, 0.98) - Axis 2: (0.96, -0.19, -0.18) - Axis 3: (0.22, 0.97, 0.12) + Axis 1: (-0.42, 0.88, 0.21) + Axis 2: (0.71, 0.46, -0.53) + Axis 3: (0.57, 0.07, 0.82) Rotation applied: x=127.9°, y=16.5°, z=-85.3°. diff --git a/400K/text/rot_57.txt b/400K/text/rot_57.txt index f2cfdf457b5a4c8d4a90560668278539a1e97053..6572bcc930dd852e5b8522a78e347fc146b5a711 100644 --- a/400K/text/rot_57.txt +++ b/400K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-8.78, 38.14, 81.83) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (0.52, 22.67, 42.46) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.45, 0.06) - Axis 2: (0.24, -0.35, 0.91) - Axis 3: (-0.39, 0.82, 0.42) + Axis 1: (-0.45, 0.86, -0.23) + Axis 2: (-0.48, -0.02, 0.88) + Axis 3: (0.75, 0.50, 0.42) Rotation applied: x=49.9°, y=-5.9°, z=109.9°. diff --git a/400K/text/rot_58.txt b/400K/text/rot_58.txt index 7a85b9569d1095c748e4c8bfbc0e302ed9caa6bf..1bb75d4c3a9ba3f6160f7c4cd20da2f4e6071533 100644 --- a/400K/text/rot_58.txt +++ b/400K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-74.82, 44.68, 25.18) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-42.34, 18.54, 13.47) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.83, 0.03) - Axis 2: (-0.71, 0.44, -0.55) - Axis 3: (-0.44, 0.33, 0.83) + Axis 1: (0.08, -0.02, 1.00) + Axis 2: (-0.46, 0.89, 0.06) + Axis 3: (0.88, 0.46, -0.06) Rotation applied: x=-151.4°, y=-74.2°, z=165.0°. diff --git a/400K/text/rot_6.txt b/400K/text/rot_6.txt index 88bcb73d123ace17e90a9e95e9d96f057e41b380..3b0758f1a84c0098754006dda44beacddf8392b2 100644 --- a/400K/text/rot_6.txt +++ b/400K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (10.29, -82.45, -36.41) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (1.51, -42.13, -23.25) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.17, -0.71) - Axis 2: (-0.45, -0.87, 0.22) - Axis 3: (-0.58, 0.47, 0.67) + Axis 1: (-0.73, -0.16, 0.67) + Axis 2: (-0.33, 0.93, -0.14) + Axis 3: (-0.60, -0.32, -0.73) Rotation applied: x=136.1°, y=51.3°, z=-13.9°. diff --git a/400K/text/rot_7.txt b/400K/text/rot_7.txt index 06520480448d692343816aaf9c1889f0d9decd72..52b0f1e064262c91761dc35613f9acd5a47688dd 100644 --- a/400K/text/rot_7.txt +++ b/400K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-74.48, -40.01, -32.88) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-40.79, -22.60, -11.95) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.30, 0.90) - Axis 2: (0.14, 0.93, 0.35) - Axis 3: (0.94, -0.23, 0.24) + Axis 1: (-0.66, 0.75, 0.03) + Axis 2: (0.46, 0.37, 0.81) + Axis 3: (0.59, 0.55, -0.59) Rotation applied: x=-68.3°, y=0.5°, z=151.8°. diff --git a/400K/text/rot_8.txt b/400K/text/rot_8.txt index 0243f3f475d19480afdde130680528c693c8aab1..031d73714b65edb0de054f1f1899ee84dc5e937d 100644 --- a/400K/text/rot_8.txt +++ b/400K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (15.85, -76.12, -46.73) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (7.05, -43.25, -19.93) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.59, 0.78) - Axis 2: (0.85, -0.50, -0.16) - Axis 3: (0.48, 0.64, 0.60) + Axis 1: (-0.91, -0.20, -0.37) + Axis 2: (-0.42, 0.40, 0.81) + Axis 3: (0.01, -0.89, 0.45) Rotation applied: x=-66.0°, y=25.0°, z=-145.5°. diff --git a/400K/text/rot_9.txt b/400K/text/rot_9.txt index 645c94793dc8b48aad342e1d31a1a8242f64bc2d..483ff97bb828af7fbe01459e229606fb2fb43536 100644 --- a/400K/text/rot_9.txt +++ b/400K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.7 Å in y, and 18.4 Å in z, enclosing a volume of 5686.1 ų. -Its center of mass is located at (-68.45, -54.56, -23.79) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 78 atoms are located on the surface, with 217 forming the interior. -The convex-hull surface area is 1001.1 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.856, acylindricity γ = 0.556; axis ratios (long:mid:short) ≈ 1.03:1.02:1.00. -Nearest‐neighbour distances span 0.85–13.28 Å (mean 9.74 ± 3.54). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.76 to 2.34 Å. -The mean O–Ti–O bond angle is 105.0° (std 29.0°), spanning 41.4° to 178.9°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5294.6 ų. +Its center of mass is located at (-34.22, -32.72, -8.74) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 72 atoms are located on the surface, with 215 forming the interior. +The convex-hull surface area is 964.9 Ų, leading to a sphericity of 1.523. +Asphericity β = 1.047, acylindricity γ = 0.242; axis ratios (long:mid:short) ≈ 1.03:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.57. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.78 to 2.39 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.2°), spanning 21.1° to 179.5°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.72, -0.63) - Axis 2: (-0.07, -0.67, -0.74) - Axis 3: (0.96, 0.17, -0.24) + Axis 1: (-0.71, 0.27, 0.65) + Axis 2: (0.70, 0.20, 0.68) + Axis 3: (-0.05, -0.94, 0.34) Rotation applied: x=-91.8°, y=-32.3°, z=-177.6°. diff --git a/450K/text/rot_0.txt b/450K/text/rot_0.txt index 58a4b644c764297b4d53d0c1525b4939b63599bf..cb07826af6fd9993baae7eca359eeb27db1b5bfb 100644 --- a/450K/text/rot_0.txt +++ b/450K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (25.38, 25.38, 32.08) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.71, 0.69) - Axis 2: (-0.30, 0.64, 0.71) - Axis 3: (0.95, 0.29, 0.13) + Axis 1: (-0.94, 0.15, 0.30) + Axis 2: (0.24, 0.93, 0.29) + Axis 3: (0.24, -0.35, 0.91) Rotation applied: x=0°, y=0°, z=0°. diff --git a/450K/text/rot_1.txt b/450K/text/rot_1.txt index c52968637d097c9c98749f9950911466aa8b9b83..953f13776e80b22ac838cbc251ec39bb505ca8ef 100644 --- a/450K/text/rot_1.txt +++ b/450K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (66.27, -56.50, -25.39) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (37.61, -25.40, -16.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, 0.74, -0.47) - Axis 2: (0.10, -0.58, -0.81) - Axis 3: (0.87, -0.35, 0.36) + Axis 1: (-0.65, -0.07, -0.76) + Axis 2: (-0.33, 0.92, 0.19) + Axis 3: (0.69, 0.37, -0.62) Rotation applied: x=-174.8°, y=-31.4°, z=-4.5°. diff --git a/450K/text/rot_10.txt b/450K/text/rot_10.txt index 78b1e6448872ae0fde28b40e66d67f7e236d3473..6acf5bb8352058f3f464c6b2fa1a4e1899235f0a 100644 --- a/450K/text/rot_10.txt +++ b/450K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (68.28, -17.64, -57.05) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (38.68, -12.27, -25.89) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.52, -0.70) - Axis 2: (0.84, 0.51, -0.20) - Axis 3: (-0.25, 0.68, 0.69) + Axis 1: (0.29, 0.86, 0.42) + Axis 2: (0.53, 0.22, -0.82) + Axis 3: (0.80, -0.46, 0.39) Rotation applied: x=-73.5°, y=30.1°, z=-86.9°. diff --git a/450K/text/rot_11.txt b/450K/text/rot_11.txt index cafb2679353771dfd4bcf4cee58b4322019d2d56..06d25acb9640f76a0e6a2a0d1c3e6a7c8b8e2dc2 100644 --- a/450K/text/rot_11.txt +++ b/450K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (68.56, 59.26, -4.07) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (37.60, 29.15, -7.35) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.33, 0.90) - Axis 2: (0.95, -0.07, 0.31) - Axis 3: (-0.16, -0.94, 0.30) + Axis 1: (-0.42, 0.79, -0.44) + Axis 2: (-0.66, -0.60, -0.45) + Axis 3: (0.62, -0.10, -0.78) Rotation applied: x=120.3°, y=29.2°, z=96.1°. diff --git a/450K/text/rot_12.txt b/450K/text/rot_12.txt index df79a5b1af411c68222d417cd48349ab411c790b..48e996ffe4aec3e5458783b44e779d0a0d9ddf77 100644 --- a/450K/text/rot_12.txt +++ b/450K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-14.42, -73.44, 51.25) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-2.66, -41.02, 25.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.42, 0.31) - Axis 2: (0.49, 0.85, 0.19) - Axis 3: (0.19, -0.32, 0.93) + Axis 1: (-0.46, -0.24, -0.86) + Axis 2: (-0.62, -0.60, 0.50) + Axis 3: (-0.64, 0.76, 0.13) Rotation applied: x=121.1°, y=-63.8°, z=-12.9°. diff --git a/450K/text/rot_13.txt b/450K/text/rot_13.txt index 465ddbe54ad9eb14904b3373b69187bfe8d1e747..9ec1ef3bd8e437a71f8867c02216b250e9ca7392 100644 --- a/450K/text/rot_13.txt +++ b/450K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (86.24, -27.10, 7.49) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (45.85, -14.56, -1.82) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.05, 0.99) - Axis 2: (-0.40, 0.91, -0.09) - Axis 3: (0.91, 0.41, 0.07) + Axis 1: (-0.50, -0.87, 0.01) + Axis 2: (-0.74, 0.42, -0.53) + Axis 3: (-0.45, 0.27, 0.85) Rotation applied: x=127.9°, y=4.8°, z=40.6°. diff --git a/450K/text/rot_14.txt b/450K/text/rot_14.txt index 46d7cf203bb76d74613be76413faf6f4e3d80e82..b5cb18ee856c9a2789af00bd151cf691ac08831a 100644 --- a/450K/text/rot_14.txt +++ b/450K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (43.44, 77.76, -17.20) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (17.80, 43.63, -9.86) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.49, -0.14) - Axis 2: (-0.35, -0.38, 0.85) - Axis 3: (0.36, 0.78, 0.50) + Axis 1: (0.07, 0.41, 0.91) + Axis 2: (0.82, 0.49, -0.29) + Axis 3: (-0.57, 0.77, -0.31) Rotation applied: x=-154.9°, y=-45.4°, z=79.3°. diff --git a/450K/text/rot_15.txt b/450K/text/rot_15.txt index b0246596b07de5deea2a1f0365f57b758229e35d..65de241a3ab3e3bbb812f61334ec78f3b2adc8c0 100644 --- a/450K/text/rot_15.txt +++ b/450K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (44.91, 73.87, 27.47) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (21.98, 41.72, 9.69) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.51, -0.81) - Axis 2: (0.95, 0.29, -0.15) - Axis 3: (-0.16, 0.81, 0.56) + Axis 1: (-0.69, 0.49, 0.53) + Axis 2: (0.72, 0.43, 0.55) + Axis 3: (-0.04, -0.76, 0.65) Rotation applied: x=132.1°, y=-28.3°, z=122.2°. diff --git a/450K/text/rot_16.txt b/450K/text/rot_16.txt index 9823ea7251b0138b60d192be5c50f27d2b8294e1..773400973d6e3fdd03e1e5560a55f76c5a9d2bff 100644 --- a/450K/text/rot_16.txt +++ b/450K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-35.80, 50.51, 66.30) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-23.06, 28.35, 31.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.31, -0.60) - Axis 2: (0.17, 0.94, 0.28) - Axis 3: (0.65, 0.10, -0.75) + Axis 1: (-0.64, -0.63, 0.43) + Axis 2: (0.09, 0.50, 0.86) + Axis 3: (-0.76, 0.59, -0.26) Rotation applied: x=97.9°, y=-33.8°, z=-156.0°. diff --git a/450K/text/rot_17.txt b/450K/text/rot_17.txt index 32e219db2a902c26fbef22dd8ecd465c8a776749..08ca580fce7817b174786ba9d80cdaa65f43efbf 100644 --- a/450K/text/rot_17.txt +++ b/450K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (89.54, 13.12, 6.26) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (46.25, 11.67, 6.47) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.82, 0.55) - Axis 2: (0.64, 0.50, -0.59) - Axis 3: (0.76, -0.28, 0.59) + Axis 1: (-0.24, 0.50, -0.83) + Axis 2: (0.93, -0.14, -0.35) + Axis 3: (0.29, 0.85, 0.43) Rotation applied: x=-86.1°, y=-53.2°, z=-30.9°. diff --git a/450K/text/rot_18.txt b/450K/text/rot_18.txt index cf9795e3975723efba6709353501601aa7397ed1..75b3f153a7171a06a630d06ef431c7c4bc2fdc31 100644 --- a/450K/text/rot_18.txt +++ b/450K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (28.22, 57.88, 63.89) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (14.06, 26.42, 37.70) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.69, 0.72) - Axis 2: (-0.50, 0.67, 0.55) - Axis 3: (0.86, 0.29, 0.43) + Axis 1: (-0.98, 0.17, -0.03) + Axis 2: (0.15, 0.93, 0.32) + Axis 3: (-0.08, -0.31, 0.95) Rotation applied: x=-2.2°, y=-19.2°, z=-0.6°. diff --git a/450K/text/rot_19.txt b/450K/text/rot_19.txt index ea669a47fa3c0d993c19d1ab6b28159703963bd0..19a12427fd6b06d5872222300f4b3b55a24ed0ca 100644 --- a/450K/text/rot_19.txt +++ b/450K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-0.24, -72.88, -54.00) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-5.91, -38.62, -28.12) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.06, 0.03) - Axis 2: (-0.06, 0.98, -0.21) - Axis 3: (0.02, 0.21, 0.98) + Axis 1: (0.07, -0.41, 0.91) + Axis 2: (-0.46, 0.80, 0.39) + Axis 3: (0.88, 0.45, 0.13) Rotation applied: x=-76.6°, y=79.4°, z=153.0°. diff --git a/450K/text/rot_2.txt b/450K/text/rot_2.txt index 412421ff6a5e1f5abb3e26380f2b2ac5dff8fc49..fb8d2654b809b6668f155ab5e7e95a44e01043fe 100644 --- a/450K/text/rot_2.txt +++ b/450K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (50.24, -67.76, -33.36) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (21.79, -39.11, -17.70) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.61, -0.04) - Axis 2: (-0.53, 0.72, -0.46) - Axis 3: (-0.30, 0.34, 0.89) + Axis 1: (0.08, -0.14, 0.99) + Axis 2: (0.89, -0.44, -0.13) + Axis 3: (0.45, 0.89, 0.09) Rotation applied: x=17.0°, y=79.1°, z=-80.3°. diff --git a/450K/text/rot_20.txt b/450K/text/rot_20.txt index dce092189a723abf7ebd33709e795ddcb438c2d7..b7ff75139dfd166ed94b9c56b622f66c8ab462d1 100644 --- a/450K/text/rot_20.txt +++ b/450K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (17.36, 69.62, 55.50) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (14.77, 36.34, 27.90) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.03, 0.22) - Axis 2: (0.22, 0.03, 0.98) - Axis 3: (-0.02, -1.00, 0.03) + Axis 1: (0.09, -0.79, 0.61) + Axis 2: (-0.25, 0.57, 0.78) + Axis 3: (0.96, 0.22, 0.14) Rotation applied: x=54.8°, y=20.4°, z=85.1°. diff --git a/450K/text/rot_21.txt b/450K/text/rot_21.txt index 6387e53cc3085639fef608efdd54333b5bd49535..bf09287509c5add84e924379bad875c3f3a3f403 100644 --- a/450K/text/rot_21.txt +++ b/450K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-14.42, 25.87, -85.74) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-10.19, 8.57, -46.26) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, 0.86, 0.21) - Axis 2: (0.56, -0.09, -0.82) - Axis 3: (0.69, -0.50, 0.53) + Axis 1: (-0.90, 0.44, 0.05) + Axis 2: (-0.23, -0.57, 0.79) + Axis 3: (0.38, 0.69, 0.61) Rotation applied: x=-146.8°, y=16.4°, z=156.0°. diff --git a/450K/text/rot_22.txt b/450K/text/rot_22.txt index ad09b679f138c939336d14d97b2e71017d84c84e..ad5b93e05159bd47b68867c2655444a1b35e2711 100644 --- a/450K/text/rot_22.txt +++ b/450K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (26.93, -14.84, -85.34) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (19.32, -5.40, -43.76) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.41, -0.18) - Axis 2: (0.09, -0.56, 0.83) - Axis 3: (-0.44, 0.72, 0.54) + Axis 1: (-0.42, 0.91, -0.06) + Axis 2: (-0.21, -0.16, -0.96) + Axis 3: (0.88, 0.39, -0.26) Rotation applied: x=-123.4°, y=13.8°, z=-55.5°. diff --git a/450K/text/rot_23.txt b/450K/text/rot_23.txt index 43a3d58a1e30e66064d7600b2ef2a12e10936e6b..1e8d1efb4f690905292d5d56a107296d439560e6 100644 --- a/450K/text/rot_23.txt +++ b/450K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (20.39, -79.58, -38.48) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (11.64, -39.25, -25.33) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, -0.44, 0.88) - Axis 2: (0.58, 0.68, 0.45) - Axis 3: (0.80, -0.59, -0.14) + Axis 1: (-0.99, 0.06, -0.14) + Axis 2: (0.06, 1.00, 0.02) + Axis 3: (0.14, 0.01, -0.99) Rotation applied: x=162.1°, y=6.2°, z=-17.3°. diff --git a/450K/text/rot_24.txt b/450K/text/rot_24.txt index 321e931f4c23b629c580537db9db57501bb916de..3ccf6b94ee7f6002390ab699fa45046c658e54c1 100644 --- a/450K/text/rot_24.txt +++ b/450K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (88.84, -17.96, -3.63) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (45.65, -14.72, -4.05) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, -0.91, -0.38) - Axis 2: (0.62, -0.39, 0.68) - Axis 3: (0.77, 0.12, -0.63) + Axis 1: (-0.25, -0.31, 0.92) + Axis 2: (-0.94, -0.17, -0.31) + Axis 3: (-0.25, 0.93, 0.25) Rotation applied: x=74.8°, y=57.9°, z=12.6°. diff --git a/450K/text/rot_25.txt b/450K/text/rot_25.txt index 57c3bfabb7c4a971eb792393a29cdcb34294310d..394919c2804a1866378459ad24df7e028aa4de77 100644 --- a/450K/text/rot_25.txt +++ b/450K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (87.67, -19.92, 12.05) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (45.47, -15.43, 3.40) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.86, 0.51) - Axis 2: (-0.47, 0.49, -0.73) - Axis 3: (0.88, 0.17, -0.45) + Axis 1: (-0.43, -0.41, 0.80) + Axis 2: (-0.85, -0.11, -0.51) + Axis 3: (-0.29, 0.91, 0.31) Rotation applied: x=80.9°, y=44.9°, z=16.4°. diff --git a/450K/text/rot_26.txt b/450K/text/rot_26.txt index bde34731911743a55fd90cc80eda5e93ea8826d6..9238f14d87674fc879a63bb5bbacec3e3978bf5f 100644 --- a/450K/text/rot_26.txt +++ b/450K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (34.94, 7.89, 83.34) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (23.73, 4.45, 41.64) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.06, 0.36) - Axis 2: (0.30, -0.69, 0.66) - Axis 3: (0.21, 0.72, 0.66) + Axis 1: (0.01, 0.99, 0.14) + Axis 2: (0.07, 0.14, -0.99) + Axis 3: (1.00, -0.02, 0.07) Rotation applied: x=70.7°, y=-22.6°, z=75.8°. diff --git a/450K/text/rot_27.txt b/450K/text/rot_27.txt index 7a35fdab6339e5da5990620cfbf1ebaa09864b21..1f02942a260e477632138dcf2c3375f2fa45701c 100644 --- a/450K/text/rot_27.txt +++ b/450K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-54.12, -72.79, 1.28) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-29.81, -37.28, 6.22) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.16, 0.96) - Axis 2: (-0.19, 0.96, -0.21) - Axis 3: (0.95, 0.23, 0.21) + Axis 1: (-0.88, 0.38, -0.28) + Axis 2: (0.27, 0.89, 0.37) + Axis 3: (0.39, 0.25, -0.89) Rotation applied: x=-37.7°, y=8.0°, z=175.1°. diff --git a/450K/text/rot_28.txt b/450K/text/rot_28.txt index d3a60b6f7ee9f8dd536133e01d35319f36667147..ae4d8e52c1a93a8ebd471ae0a6518146fa0c8df0 100644 --- a/450K/text/rot_28.txt +++ b/450K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (58.71, -67.37, 15.61) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (35.34, -31.80, 7.56) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.62, 0.10) - Axis 2: (-0.43, 0.65, 0.62) - Axis 3: (-0.45, 0.44, -0.78) + Axis 1: (0.12, 0.04, 0.99) + Axis 2: (-0.22, 0.97, -0.01) + Axis 3: (0.97, 0.22, -0.13) Rotation applied: x=-167.4°, y=-65.2°, z=-20.1°. diff --git a/450K/text/rot_29.txt b/450K/text/rot_29.txt index 2e202d224ac2c49ac777c63ef22fa7082ccbee14..59fcaf1c0ac5537cbc7c405e634d5431ea340b35 100644 --- a/450K/text/rot_29.txt +++ b/450K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (21.16, -50.83, -72.09) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (14.93, -29.77, -34.76) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.54, -0.53) - Axis 2: (0.69, 0.13, -0.72) - Axis 3: (0.32, 0.83, 0.45) + Axis 1: (-0.65, -0.76, 0.07) + Axis 2: (-0.04, 0.13, 0.99) + Axis 3: (-0.76, 0.64, -0.12) Rotation applied: x=-101.8°, y=8.4°, z=-115.3°. diff --git a/450K/text/rot_3.txt b/450K/text/rot_3.txt index d6cef61873a049aae6de6aada11f8b97e24e485a..0c436ca81d6a444310be51ce1811070225abfbe1 100644 --- a/450K/text/rot_3.txt +++ b/450K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (18.09, -87.05, 18.00) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (10.22, -46.89, 3.82) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.20, 0.97) - Axis 2: (0.60, 0.79, -0.09) - Axis 3: (0.79, -0.57, 0.23) + Axis 1: (-0.99, -0.00, -0.12) + Axis 2: (-0.07, -0.80, 0.60) + Axis 3: (-0.09, 0.60, 0.79) Rotation applied: x=125.4°, y=-3.9°, z=-19.3°. diff --git a/450K/text/rot_30.txt b/450K/text/rot_30.txt index 1453451220fae50522013a8806f6f72d938b9c54..083d6436bb1905bb234096003188d0b52b8f563b 100644 --- a/450K/text/rot_30.txt +++ b/450K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (30.08, -76.36, 38.64) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (12.62, -43.35, 16.70) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.56, 0.62) - Axis 2: (0.35, 0.53, -0.78) - Axis 3: (0.77, -0.64, -0.09) + Axis 1: (-0.81, 0.21, 0.54) + Axis 2: (-0.40, 0.48, -0.78) + Axis 3: (0.43, 0.85, 0.31) Rotation applied: x=83.1°, y=23.2°, z=-34.2°. diff --git a/450K/text/rot_31.txt b/450K/text/rot_31.txt index 4032cc7ebd404ace7ee4a0e5d26137637ba6231b..d99341fab37ece0193a2de207e51412def87b120 100644 --- a/450K/text/rot_31.txt +++ b/450K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-3.22, -61.48, -66.62) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-0.42, -28.27, -38.96) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, -0.69, 0.69) - Axis 2: (0.76, 0.32, 0.57) - Axis 3: (0.61, -0.65, -0.45) + Axis 1: (-0.94, 0.32, 0.04) + Axis 2: (0.32, 0.88, 0.36) + Axis 3: (-0.08, -0.35, 0.93) Rotation applied: x=-179.8°, y=20.2°, z=-27.5°. diff --git a/450K/text/rot_32.txt b/450K/text/rot_32.txt index 42232d3f2c47f42be844d0b130a29b60d2e60ef8..d78fc5579ced7150b96ffa1ba58cefcf3e54d698 100644 --- a/450K/text/rot_32.txt +++ b/450K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (73.74, 10.16, 51.84) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (39.25, -0.40, 27.86) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.99, -0.11) - Axis 2: (-0.10, -0.12, -0.99) - Axis 3: (0.99, 0.09, -0.11) + Axis 1: (-0.74, 0.02, 0.67) + Axis 2: (-0.57, -0.56, -0.61) + Axis 3: (-0.36, 0.83, -0.42) Rotation applied: x=34.3°, y=22.7°, z=-4.9°. diff --git a/450K/text/rot_33.txt b/450K/text/rot_33.txt index 62c5cd20f7f6c942dc1055f3dfa2402c61b1fcd0..024a80bf30f82dd686452dddb32d44680980516c 100644 --- a/450K/text/rot_33.txt +++ b/450K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (13.36, -88.93, -11.90) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (3.31, -46.82, -10.70) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.02, -0.77) - Axis 2: (-0.46, -0.79, 0.40) - Axis 3: (-0.62, 0.61, 0.49) + Axis 1: (-0.76, 0.02, 0.65) + Axis 2: (0.28, -0.89, 0.35) + Axis 3: (0.59, 0.45, 0.67) Rotation applied: x=115.5°, y=43.1°, z=-27.8°. diff --git a/450K/text/rot_34.txt b/450K/text/rot_34.txt index 8e6d5589dd46469e97c11095981eaf561bd6f4dc..41619cefe97ba8e30ac37c0cd3f822d1f2834451 100644 --- a/450K/text/rot_34.txt +++ b/450K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (76.42, -17.30, 45.71) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (41.82, -12.94, 20.02) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.66, 0.69) - Axis 2: (-0.20, 0.66, -0.72) - Axis 3: (0.93, 0.35, 0.06) + Axis 1: (-0.64, -0.66, 0.39) + Axis 2: (0.52, -0.00, 0.85) + Axis 3: (-0.56, 0.75, 0.35) Rotation applied: x=87.2°, y=14.0°, z=27.5°. diff --git a/450K/text/rot_35.txt b/450K/text/rot_35.txt index b620eb5c73302e3cb3d50daaeeb5facda21cd8a2..a96743c01383dd6a1790125fc8a99e79effea600 100644 --- a/450K/text/rot_35.txt +++ b/450K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-6.55, 89.74, -11.55) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-0.75, 48.12, -1.03) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, 0.18, 0.86) - Axis 2: (-0.72, 0.65, 0.26) - Axis 3: (0.51, 0.74, -0.43) + Axis 1: (-0.85, -0.22, 0.48) + Axis 2: (-0.44, 0.79, -0.42) + Axis 3: (0.29, 0.57, 0.77) Rotation applied: x=-38.7°, y=22.1°, z=35.0°. diff --git a/450K/text/rot_36.txt b/450K/text/rot_36.txt index 74215ad415e9f2b6d71c9f08d3044768aff0d3d1..a54a888fd732ec5e5a16a0bb69f56b27997925b4 100644 --- a/450K/text/rot_36.txt +++ b/450K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (6.30, -66.71, -61.15) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (9.00, -34.15, -32.71) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.15, 0.10) - Axis 2: (0.10, -0.01, 0.99) - Axis 3: (-0.14, 0.99, 0.02) + Axis 1: (-0.19, 0.80, -0.57) + Axis 2: (-0.42, -0.59, -0.69) + Axis 3: (0.89, -0.11, -0.45) Rotation applied: x=-144.0°, y=-15.3°, z=-72.5°. diff --git a/450K/text/rot_37.txt b/450K/text/rot_37.txt index 7baeae10bfe6512610aa7e55d21226a59d254b82..d06a59aced17380dcaf0ba0dbf9de7fc1db5eb09 100644 --- a/450K/text/rot_37.txt +++ b/450K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (66.56, 61.61, -1.71) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (38.33, 28.84, -4.03) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.60, 0.55) - Axis 2: (0.76, 0.17, 0.63) - Axis 3: (-0.29, -0.78, 0.55) + Axis 1: (-0.21, 0.52, -0.83) + Axis 2: (-0.45, -0.80, -0.39) + Axis 3: (0.87, -0.30, -0.40) Rotation applied: x=90.2°, y=51.3°, z=79.1°. diff --git a/450K/text/rot_38.txt b/450K/text/rot_38.txt index 40528ab22f9a5ba8348cf094cf1f9a2db56a6f36..2c75ca1a437f3e17d31898bd580e22b11a10472d 100644 --- a/450K/text/rot_38.txt +++ b/450K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (39.48, -76.50, 28.60) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (22.79, -37.52, 19.75) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.45, -0.82) - Axis 2: (0.91, -0.38, -0.18) - Axis 3: (0.23, 0.81, -0.54) + Axis 1: (-0.72, -0.42, 0.56) + Axis 2: (-0.38, 0.90, 0.19) + Axis 3: (-0.58, -0.08, -0.81) Rotation applied: x=-46.5°, y=-42.1°, z=-126.9°. diff --git a/450K/text/rot_39.txt b/450K/text/rot_39.txt index db28915514c3b9aec34f162516da146dba6dc610..a82242e3206cebe35079c9edd10640aae890387a 100644 --- a/450K/text/rot_39.txt +++ b/450K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-50.52, -59.69, -45.97) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-22.27, -32.23, -27.97) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.16, 0.66) - Axis 2: (0.65, -0.12, 0.75) - Axis 3: (-0.20, -0.98, 0.01) + Axis 1: (-0.23, 0.87, -0.44) + Axis 2: (0.89, 0.37, 0.26) + Axis 3: (-0.38, 0.34, 0.86) Rotation applied: x=-179.7°, y=-8.8°, z=-84.6°. diff --git a/450K/text/rot_4.txt b/450K/text/rot_4.txt index 7351b7de4e1ed87af7231e70632107554ac91b15..0f4e5649bcbcd7e3268dfc783e7d32b2a3f64da2 100644 --- a/450K/text/rot_4.txt +++ b/450K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (68.37, -6.01, 59.31) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (39.68, -4.32, 26.91) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.19, 0.73) - Axis 2: (-0.35, 0.78, -0.52) - Axis 3: (0.67, 0.60, 0.44) + Axis 1: (-0.34, -0.94, -0.03) + Axis 2: (0.33, -0.15, 0.93) + Axis 3: (0.88, -0.31, -0.37) Rotation applied: x=94.2°, y=-9.8°, z=51.8°. diff --git a/450K/text/rot_40.txt b/450K/text/rot_40.txt index d442714e07e4626a8f5b9e86ec40d4d4a138557a..03aeea74f57405c67c20bcebd131833b3afba96f 100644 --- a/450K/text/rot_40.txt +++ b/450K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (83.12, -33.54, 13.94) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (43.33, -20.83, 2.51) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.55, 0.83) - Axis 2: (-0.31, 0.80, -0.51) - Axis 3: (0.95, 0.23, -0.21) + Axis 1: (-0.58, -0.65, 0.49) + Axis 2: (-0.76, 0.22, -0.61) + Axis 3: (-0.29, 0.73, 0.62) Rotation applied: x=105.5°, y=27.2°, z=26.0°. diff --git a/450K/text/rot_41.txt b/450K/text/rot_41.txt index 834e69d0575c41c1053047a20d142996de86eaaf..53f3ca7337cf58ced4cc6aaf4cbc6dd7f6e3e84a 100644 --- a/450K/text/rot_41.txt +++ b/450K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (36.39, -50.56, -65.94) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (15.66, -31.02, -33.32) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.77, 0.22) - Axis 2: (-0.79, 0.61, 0.00) - Axis 3: (0.14, 0.17, 0.98) + Axis 1: (-0.59, 0.21, -0.78) + Axis 2: (0.76, -0.21, -0.62) + Axis 3: (0.29, 0.96, 0.04) Rotation applied: x=-87.2°, y=63.6°, z=-170.0°. diff --git a/450K/text/rot_42.txt b/450K/text/rot_42.txt index 68dab3e8d4a0352a597c7f0e74545f34200911f9..d41752075273063d9b6bdc703a807cfb80bde546 100644 --- a/450K/text/rot_42.txt +++ b/450K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (24.35, 33.02, -80.90) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (17.92, 19.05, -40.41) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.29, -0.35) - Axis 2: (0.13, -0.90, 0.41) - Axis 3: (-0.44, 0.32, 0.84) + Axis 1: (-0.45, 0.78, 0.43) + Axis 2: (0.24, -0.36, 0.90) + Axis 3: (0.86, 0.51, -0.03) Rotation applied: x=-101.9°, y=39.0°, z=-43.4°. diff --git a/450K/text/rot_43.txt b/450K/text/rot_43.txt index 8b4c77a66783023373ca7614898c5d6ebf1b5a57..ec15c423a9b28d9e1d02148d22c7316163edde99 100644 --- a/450K/text/rot_43.txt +++ b/450K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-70.60, -56.73, -5.08) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-35.67, -31.29, -8.09) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.27, 0.93) - Axis 2: (0.95, -0.15, 0.29) - Axis 3: (-0.22, -0.95, 0.22) + Axis 1: (-0.39, 0.86, -0.33) + Axis 2: (0.91, 0.29, -0.31) + Axis 3: (0.17, 0.42, 0.89) Rotation applied: x=146.4°, y=-9.9°, z=-83.7°. diff --git a/450K/text/rot_44.txt b/450K/text/rot_44.txt index 5332674573df8586d7e01c014d4db1b972db8f9d..59d72c1ceec549ed4a14a6ac46a9aaa2e67ec46e 100644 --- a/450K/text/rot_44.txt +++ b/450K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-74.31, 48.39, -19.12) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-40.59, 25.49, -4.46) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.02, 0.96) - Axis 2: (-0.92, -0.28, -0.25) - Axis 3: (-0.27, 0.96, -0.10) + Axis 1: (-0.33, -0.94, -0.09) + Axis 2: (0.70, -0.30, 0.65) + Axis 3: (0.64, -0.15, -0.76) Rotation applied: x=-61.7°, y=-6.0°, z=90.7°. diff --git a/450K/text/rot_45.txt b/450K/text/rot_45.txt index fa384f6784831b04e24a5782c0046be51aeb304b..b2d86383211aaa78dda4257f5dee316d0e116f26 100644 --- a/450K/text/rot_45.txt +++ b/450K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (66.65, -5.32, -61.31) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (33.26, -8.07, -33.85) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.91, -0.29) - Axis 2: (-0.94, 0.33, -0.07) - Axis 3: (-0.17, -0.25, 0.95) + Axis 1: (-0.43, 0.39, -0.82) + Axis 2: (0.90, 0.28, -0.33) + Axis 3: (-0.10, 0.88, 0.47) Rotation applied: x=-174.8°, y=74.0°, z=125.6°. diff --git a/450K/text/rot_46.txt b/450K/text/rot_46.txt index 9e62040a8e77714b25382e198ae7234967589eac..7e976528f32c80156d61ff1240d0f0da07b03586 100644 --- a/450K/text/rot_46.txt +++ b/450K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-54.72, -16.21, 70.51) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-31.45, -3.45, 36.28) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.87, -0.13) - Axis 2: (-0.10, -0.20, -0.97) - Axis 3: (0.87, 0.45, -0.19) + Axis 1: (-0.77, -0.47, -0.43) + Axis 2: (-0.19, -0.47, 0.86) + Axis 3: (-0.60, 0.75, 0.27) Rotation applied: x=50.7°, y=7.5°, z=-157.6°. diff --git a/450K/text/rot_47.txt b/450K/text/rot_47.txt index d1a7069467a143c544cf20a711b103820402f2a1..79d7dac58086a752f216e84b8e471754c49ae3eb 100644 --- a/450K/text/rot_47.txt +++ b/450K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (89.02, -1.43, 17.37) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (46.56, -6.39, 10.43) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.97, 0.22) - Axis 2: (0.51, 0.18, 0.84) - Axis 3: (0.86, -0.14, -0.49) + Axis 1: (-0.39, 0.23, 0.89) + Axis 2: (0.85, 0.47, 0.25) + Axis 3: (0.36, -0.85, 0.38) Rotation applied: x=18.8°, y=43.6°, z=-24.8°. diff --git a/450K/text/rot_48.txt b/450K/text/rot_48.txt index 6f1ad79f293372b1fc6b8c25a56997a5a8b7fd58..30f807fc3e42c97929cca2c66d2b608f49635c98 100644 --- a/450K/text/rot_48.txt +++ b/450K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (3.99, 54.19, -72.64) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-3.62, 29.39, -37.95) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.17, 0.03) - Axis 2: (0.07, 0.20, 0.98) - Axis 3: (0.16, 0.97, -0.21) + Axis 1: (0.15, 0.90, 0.41) + Axis 2: (0.46, 0.30, -0.84) + Axis 3: (0.88, -0.31, 0.37) Rotation applied: x=-134.7°, y=-5.6°, z=87.4°. diff --git a/450K/text/rot_49.txt b/450K/text/rot_49.txt index 38a22c65f1d0c73cf4c33498500014c56d5aa0e5..1aaeb823e922bb92a386b21a67933194c4609bf6 100644 --- a/450K/text/rot_49.txt +++ b/450K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-17.13, -12.12, 88.25) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-11.27, -11.60, 45.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, 0.91, 0.17) - Axis 2: (-0.80, 0.24, 0.56) - Axis 3: (-0.46, 0.35, -0.81) + Axis 1: (-0.84, 0.44, -0.33) + Axis 2: (-0.16, 0.37, 0.91) + Axis 3: (0.52, 0.82, -0.24) Rotation applied: x=61.5°, y=-35.7°, z=-39.4°. diff --git a/450K/text/rot_5.txt b/450K/text/rot_5.txt index 0dd4d8de9a8ba85894ce959dd05e9c7546434cb2..2bbccbaa40f987d85c3374948dd17177079af88d 100644 --- a/450K/text/rot_5.txt +++ b/450K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (48.63, -76.56, -1.35) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (27.47, -39.07, -6.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.20, 0.92) - Axis 2: (0.24, 0.93, 0.29) - Axis 3: (0.91, -0.32, 0.27) + Axis 1: (-0.88, -0.30, -0.37) + Axis 2: (0.17, -0.93, 0.33) + Axis 3: (-0.44, 0.23, 0.87) Rotation applied: x=145.5°, y=-12.9°, z=0.1°. diff --git a/450K/text/rot_50.txt b/450K/text/rot_50.txt index 04f4e9bd6ad3dd0f49d610d3fd36b56cd6ba3ad2..6a32969d6a8e7646ec37c75f341f780b788a203d 100644 --- a/450K/text/rot_50.txt +++ b/450K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (22.71, 64.68, -59.41) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (7.83, 37.51, -29.13) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.70, -0.62, -0.36) - Axis 2: (0.32, -0.18, 0.93) - Axis 3: (-0.64, -0.77, 0.07) + Axis 1: (-0.69, -0.52, -0.50) + Axis 2: (-0.42, -0.28, 0.87) + Axis 3: (-0.59, 0.81, -0.02) Rotation applied: x=-116.1°, y=-14.9°, z=50.8°. diff --git a/450K/text/rot_51.txt b/450K/text/rot_51.txt index d0d546f5ceb772f4627a0fe3ab039ee222e9906e..6a421c666a352252ff75ae70155360a0e32d8133 100644 --- a/450K/text/rot_51.txt +++ b/450K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-89.40, -15.15, 2.43) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-46.65, -9.75, 6.78) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.30, 0.95) - Axis 2: (0.54, 0.81, 0.23) - Axis 3: (0.84, -0.50, -0.20) + Axis 1: (-0.36, 0.88, 0.32) + Axis 2: (0.86, 0.19, 0.47) + Axis 3: (-0.35, -0.44, 0.82) Rotation applied: x=-56.0°, y=-22.3°, z=133.0°. diff --git a/450K/text/rot_52.txt b/450K/text/rot_52.txt index 81fb71f0fb8f933c2ce387455e464571fdafe423..eed1c0d334fabb59988de9dab769a35da5f032ac 100644 --- a/450K/text/rot_52.txt +++ b/450K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-50.18, -42.79, -62.29) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-26.19, -27.40, -29.67) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, -0.85, 0.52) - Axis 2: (-0.26, 0.50, 0.83) - Axis 3: (0.97, 0.15, 0.21) + Axis 1: (-0.93, 0.16, 0.33) + Axis 2: (0.34, 0.08, 0.94) + Axis 3: (-0.12, -0.98, 0.13) Rotation applied: x=-104.8°, y=-6.4°, z=-174.1°. diff --git a/450K/text/rot_53.txt b/450K/text/rot_53.txt index 7335e34f1b6d4bf0df6ad47872a65156fa0c76fd..1c2928c15f296cdffae00519e49797245d985f19 100644 --- a/450K/text/rot_53.txt +++ b/450K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-58.10, 66.45, -20.92) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-29.62, 37.49, -5.88) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, -0.45, -0.88) - Axis 2: (-0.99, 0.08, 0.14) - Axis 3: (-0.01, -0.89, 0.46) + Axis 1: (-0.59, -0.68, 0.44) + Axis 2: (-0.78, 0.34, -0.53) + Axis 3: (-0.21, 0.65, 0.73) Rotation applied: x=-46.5°, y=21.5°, z=69.8°. diff --git a/450K/text/rot_54.txt b/450K/text/rot_54.txt index 027d359c332aaae4123272da2e11125632f57b76..77de7dacb73885b2ffbbc881015b10b8d65e923c 100644 --- a/450K/text/rot_54.txt +++ b/450K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-78.65, 17.23, 41.78) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-44.22, 5.80, 18.13) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.57, -0.65) - Axis 2: (0.66, -0.74, 0.12) - Axis 3: (0.55, 0.37, -0.75) + Axis 1: (-0.06, -0.74, 0.67) + Axis 2: (-0.56, 0.58, 0.59) + Axis 3: (0.82, 0.34, 0.45) Rotation applied: x=125.9°, y=-41.5°, z=-121.1°. diff --git a/450K/text/rot_55.txt b/450K/text/rot_55.txt index 8cdf83de33117bb641d0c114d1c85a11aaeba9dd..9a9a1ece4726172fbb7d34330b263786f260dd09 100644 --- a/450K/text/rot_55.txt +++ b/450K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (68.69, -58.79, 7.32) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (34.17, -33.90, -0.72) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.52, -0.79) - Axis 2: (0.09, -0.85, 0.52) - Axis 3: (0.94, -0.10, -0.32) + Axis 1: (-0.70, -0.41, 0.58) + Axis 2: (-0.71, 0.44, -0.55) + Axis 3: (0.03, 0.80, 0.61) Rotation applied: x=105.1°, y=33.9°, z=6.6°. diff --git a/450K/text/rot_56.txt b/450K/text/rot_56.txt index a394a038ca863a3e4d6fbad20e5a2ea42481477b..791cc34f3b514335f14203e171027d8a796d5003 100644 --- a/450K/text/rot_56.txt +++ b/450K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-80.96, 13.70, -38.55) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-40.55, 11.86, -23.07) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.80, -0.49) - Axis 2: (-0.80, 0.52, 0.31) - Axis 3: (-0.50, -0.29, -0.81) + Axis 1: (-0.07, 0.53, 0.85) + Axis 2: (0.99, 0.12, 0.01) + Axis 3: (0.10, -0.84, 0.53) Rotation applied: x=127.1°, y=67.4°, z=-120.8°. diff --git a/450K/text/rot_57.txt b/450K/text/rot_57.txt index 488627d0bd17efee5d7504b176f673a2a8a3a6c8..2475afd7d94fbd38e5bf90eb427e99d0f72b1945 100644 --- a/450K/text/rot_57.txt +++ b/450K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (15.88, 45.29, -76.98) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (6.07, 19.49, -43.59) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, 0.74, 0.55) - Axis 2: (-0.80, -0.02, 0.60) - Axis 3: (-0.45, 0.68, -0.58) + Axis 1: (-0.84, 0.52, -0.12) + Axis 2: (0.50, 0.69, -0.51) + Axis 3: (0.18, 0.49, 0.85) Rotation applied: x=-169.7°, y=26.0°, z=142.8°. diff --git a/450K/text/rot_58.txt b/450K/text/rot_58.txt index 62a0d61f7e5fc1502a182d0903e6eecf1c85ca35..ce7726c7e2595ddd71dfa0adcb85337bea2121df 100644 --- a/450K/text/rot_58.txt +++ b/450K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (85.20, -10.77, -29.22) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (44.49, -0.73, -18.38) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.85, 0.52) - Axis 2: (-0.37, 0.47, 0.80) - Axis 3: (0.93, 0.22, 0.30) + Axis 1: (-0.53, -0.47, -0.70) + Axis 2: (-0.78, 0.59, 0.20) + Axis 3: (-0.32, -0.66, 0.68) Rotation applied: x=-176.7°, y=-26.9°, z=30.9°. diff --git a/450K/text/rot_59.txt b/450K/text/rot_59.txt index 7e813be23560f064d7637f8d958d06869fdfd7bb..186d26d846453dc21b1330bf34eb56d6ce4b44a6 100644 --- a/450K/text/rot_59.txt +++ b/450K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-55.62, -49.81, -51.52) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-24.73, -28.82, -29.58) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.47, 0.43) - Axis 2: (0.40, -0.18, 0.90) - Axis 3: (0.50, 0.87, -0.05) + Axis 1: (-0.15, -0.81, 0.56) + Axis 2: (0.89, 0.14, 0.44) + Axis 3: (-0.43, 0.57, 0.70) Rotation applied: x=-165.1°, y=-15.2°, z=-105.2°. diff --git a/450K/text/rot_6.txt b/450K/text/rot_6.txt index e4040348ad6d50c4bba404fbb799a35bdbd0a32f..4932e84cee26a730299f83ea52eff9ebc92f40fe 100644 --- a/450K/text/rot_6.txt +++ b/450K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-55.50, -56.20, 44.61) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-33.56, -25.78, 22.95) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.64, -0.09) - Axis 2: (-0.19, -0.10, 0.98) - Axis 3: (0.61, 0.76, 0.20) + Axis 1: (0.40, 0.55, 0.74) + Axis 2: (0.14, 0.76, -0.64) + Axis 3: (0.91, -0.36, -0.22) Rotation applied: x=45.7°, y=29.3°, z=-135.3°. diff --git a/450K/text/rot_60.txt b/450K/text/rot_60.txt index cab3f85f5717a1416c4734db4e51259fa1809a54..0c12e2b2c091887a09451a708c5cb8e175f2a770 100644 --- a/450K/text/rot_60.txt +++ b/450K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-87.49, -21.90, 9.71) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-46.09, -9.19, 10.41) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 0.40, 0.91) - Axis 2: (0.44, 0.83, -0.35) - Axis 3: (0.90, -0.39, 0.20) + Axis 1: (-0.47, 0.81, -0.35) + Axis 2: (0.79, 0.56, 0.25) + Axis 3: (-0.40, 0.16, 0.90) Rotation applied: x=-29.8°, y=10.4°, z=137.4°. diff --git a/450K/text/rot_61.txt b/450K/text/rot_61.txt index e8920fa1ae3b29b6dfdaa3dfb6841716f6fb1775..e62a6fcad9bed9cddd5cf40b3de2d409daa9536f 100644 --- a/450K/text/rot_61.txt +++ b/450K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-44.39, 56.76, -55.11) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-28.36, 28.62, -26.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.20, 0.45) - Axis 2: (-0.43, -0.15, -0.89) - Axis 3: (-0.24, 0.97, -0.04) + Axis 1: (-0.04, -0.87, -0.50) + Axis 2: (0.07, -0.50, 0.86) + Axis 3: (1.00, -0.00, -0.08) Rotation applied: x=-110.2°, y=-16.3°, z=102.7°. diff --git a/450K/text/rot_62.txt b/450K/text/rot_62.txt index 35a5167c33dc50303ec4b512f8ba4a6e46b3da35..e96e104df88f1fa680fb3820072b8f18008c5d06 100644 --- a/450K/text/rot_62.txt +++ b/450K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (34.37, -81.97, 18.13) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (13.04, -44.80, 11.84) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.31, 0.40) - Axis 2: (-0.49, 0.35, -0.80) - Axis 3: (-0.11, 0.89, 0.45) + Axis 1: (-0.22, -0.51, -0.83) + Axis 2: (0.78, -0.60, 0.17) + Axis 3: (-0.58, -0.62, 0.53) Rotation applied: x=6.9°, y=38.0°, z=-101.0°. diff --git a/450K/text/rot_63.txt b/450K/text/rot_63.txt index 46b1b14e189e90c2b446d3db48bb0d30b7579f77..fad75931c1dbfd218acb63ba788a34555b544ab3 100644 --- a/450K/text/rot_63.txt +++ b/450K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (88.11, 10.63, 18.77) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (47.72, 1.29, 6.24) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.74, 0.63) - Axis 2: (-0.58, 0.41, -0.71) - Axis 3: (0.78, 0.54, -0.32) + Axis 1: (-0.29, -0.66, 0.69) + Axis 2: (-0.73, -0.31, -0.61) + Axis 3: (-0.62, 0.68, 0.39) Rotation applied: x=88.0°, y=36.4°, z=42.3°. diff --git a/450K/text/rot_64.txt b/450K/text/rot_64.txt index d528fb1575afd1ae293304b99b594fb7f9e1f3bb..4e297c9da7aaf6559a2b66c79afabe5aa156163b 100644 --- a/450K/text/rot_64.txt +++ b/450K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-29.69, 51.96, 68.17) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-16.97, 22.62, 38.96) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.80, 0.55) - Axis 2: (0.90, -0.39, -0.19) - Axis 3: (0.36, 0.45, 0.81) + Axis 1: (-0.82, -0.12, -0.56) + Axis 2: (0.36, -0.87, -0.34) + Axis 3: (-0.44, -0.48, 0.76) Rotation applied: x=-3.0°, y=-51.6°, z=19.9°. diff --git a/450K/text/rot_65.txt b/450K/text/rot_65.txt index 6f5e75bdecf85d7dedc1fc0d0d424404485457ba..ab85f48e1fec7a37c82dce4fe7cad129a4544ba7 100644 --- a/450K/text/rot_65.txt +++ b/450K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (14.67, 82.27, 35.29) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (2.07, 43.85, 19.74) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.11, 0.22) - Axis 2: (-0.01, -0.91, 0.42) - Axis 3: (0.24, 0.41, 0.88) + Axis 1: (0.17, -0.20, 0.96) + Axis 2: (0.56, 0.83, 0.08) + Axis 3: (0.81, -0.52, -0.26) Rotation applied: x=-102.1°, y=-80.4°, z=50.9°. diff --git a/450K/text/rot_66.txt b/450K/text/rot_66.txt index 07046a5c32d65664f6ea2c17fd5fea165806c299..48e51681450fd47dadfcb3252c5e8aa3aa13a8ea 100644 --- a/450K/text/rot_66.txt +++ b/450K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (21.36, 87.33, -12.05) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (16.33, 45.13, -3.70) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.12, -0.45) - Axis 2: (-0.17, 0.81, 0.57) - Axis 3: (0.43, 0.58, -0.69) + Axis 1: (-0.47, 0.01, 0.88) + Axis 2: (0.27, -0.95, 0.16) + Axis 3: (0.84, 0.31, 0.44) Rotation applied: x=-14.7°, y=50.1°, z=27.2°. diff --git a/450K/text/rot_67.txt b/450K/text/rot_67.txt index 8b8add05278ace3e29a3178a48f65103f7682af4..ff0d767765ba79f0479107215a201e9c6c8754b2 100644 --- a/450K/text/rot_67.txt +++ b/450K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (26.28, 81.47, -30.00) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (19.30, 41.74, -14.24) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.18, -0.25) - Axis 2: (0.05, 0.89, 0.46) - Axis 3: (0.31, 0.42, -0.85) + Axis 1: (-0.24, 0.19, 0.95) + Axis 2: (-0.21, 0.95, -0.24) + Axis 3: (0.95, 0.26, 0.19) Rotation applied: x=-20.0°, y=65.6°, z=16.0°. diff --git a/450K/text/rot_68.txt b/450K/text/rot_68.txt index 57d5858bbbd56dba70ee490bc105ab5806645272..2549188933e73b2aea608615edfb7e5d178d4389 100644 --- a/450K/text/rot_68.txt +++ b/450K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (82.85, -6.37, 36.39) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (43.01, -9.10, 19.61) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.99, 0.08) - Axis 2: (0.31, 0.05, 0.95) - Axis 3: (0.95, -0.10, -0.30) + Axis 1: (-0.58, 0.13, 0.80) + Axis 2: (0.77, 0.41, 0.49) + Axis 3: (0.27, -0.90, 0.34) Rotation applied: x=33.4°, y=34.0°, z=-16.5°. diff --git a/450K/text/rot_69.txt b/450K/text/rot_69.txt index 0dfd5494354bab5b4358691fd84514655d81da6c..0a36bc4c387eb2ef940cf9c05367c56b369c3169 100644 --- a/450K/text/rot_69.txt +++ b/450K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (25.00, 82.36, -28.65) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (8.91, 43.31, -19.02) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.02, -0.68) - Axis 2: (-0.66, -0.28, 0.70) - Axis 3: (0.18, -0.96, -0.22) + Axis 1: (-0.55, 0.61, 0.58) + Axis 2: (0.69, 0.72, -0.09) + Axis 3: (0.47, -0.35, 0.81) Rotation applied: x=173.4°, y=-19.2°, z=119.2°. diff --git a/450K/text/rot_7.txt b/450K/text/rot_7.txt index 5da5f08c81c4a744d21fb9d1a0f1b96747cd3587..432c90db15d16b3b4735e9bd9f245e670b5faf30 100644 --- a/450K/text/rot_7.txt +++ b/450K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (10.85, -84.31, 31.66) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (0.39, -45.79, 14.84) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.27, -0.31) - Axis 2: (-0.19, -0.40, 0.90) - Axis 3: (-0.36, 0.88, 0.31) + Axis 1: (-0.39, 0.48, 0.79) + Axis 2: (-0.45, 0.65, -0.62) + Axis 3: (0.80, 0.59, 0.04) Rotation applied: x=61.4°, y=36.9°, z=-69.0°. diff --git a/450K/text/rot_70.txt b/450K/text/rot_70.txt index 64c1112ac117b1685932aa6febc54eaf9db1d93a..1616f6797775a9ba44142ededd4ea8e2892b1276 100644 --- a/450K/text/rot_70.txt +++ b/450K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (3.09, 90.65, -0.96) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-4.12, 47.96, 0.15) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.06, 0.12) - Axis 2: (0.05, -0.65, 0.76) - Axis 3: (0.13, 0.75, 0.64) + Axis 1: (0.11, 0.22, 0.97) + Axis 2: (0.46, 0.85, -0.25) + Axis 3: (0.88, -0.47, 0.01) Rotation applied: x=-134.6°, y=-58.2°, z=88.9°. diff --git a/450K/text/rot_71.txt b/450K/text/rot_71.txt index 0e9368282b5d3ad79b69457f044730f8d8612329..4d036af5a539e52ac07e15ca65a0c5f956308299 100644 --- a/450K/text/rot_71.txt +++ b/450K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-46.12, 2.32, -78.08) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-22.57, 6.68, -41.99) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.94, 0.18) - Axis 2: (-0.95, 0.25, -0.20) - Axis 3: (-0.14, 0.23, 0.96) + Axis 1: (-0.68, 0.32, 0.66) + Axis 2: (0.73, 0.34, 0.59) + Axis 3: (0.04, -0.89, 0.46) Rotation applied: x=-144.1°, y=61.0°, z=-20.7°. diff --git a/450K/text/rot_72.txt b/450K/text/rot_72.txt index 7392b5f2963cabd00b338aa9676e9282a48435f9..16d1a9eeb5ec9216018697fc6823b6e02aef44ee 100644 --- a/450K/text/rot_72.txt +++ b/450K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (26.60, -14.60, 85.48) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (11.83, -13.06, 44.80) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.93, 0.01) - Axis 2: (0.46, -0.17, -0.87) - Axis 3: (0.81, -0.32, 0.49) + Axis 1: (-0.92, 0.37, 0.12) + Axis 2: (0.26, 0.35, 0.90) + Axis 3: (-0.30, -0.86, 0.41) Rotation applied: x=46.4°, y=-11.7°, z=-28.8°. diff --git a/450K/text/rot_73.txt b/450K/text/rot_73.txt index 4e1a3aeb2f50ab158460e1ae4192562d4229deaf..977209c6828e3935a751c659cf459a7755b58b07 100644 --- a/450K/text/rot_73.txt +++ b/450K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (44.76, 75.67, -22.35) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (22.05, 42.26, -6.73) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.44, 0.87) - Axis 2: (-0.29, 0.82, -0.49) - Axis 3: (0.92, 0.38, 0.07) + Axis 1: (-0.91, 0.17, -0.36) + Axis 2: (0.39, 0.61, -0.69) + Axis 3: (-0.10, 0.78, 0.62) Rotation applied: x=-74.4°, y=-18.9°, z=10.1°. diff --git a/450K/text/rot_74.txt b/450K/text/rot_74.txt index e684d127c4bb0c4ee8c9628eace75a757b3a2035..6bc51c529be82573f749d4152d0c60219548cbc3 100644 --- a/450K/text/rot_74.txt +++ b/450K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (15.50, 86.55, -22.30) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (10.40, 43.89, -16.81) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.27, 0.88) - Axis 2: (-0.79, -0.59, -0.17) - Axis 3: (-0.48, 0.76, -0.44) + Axis 1: (-0.85, 0.26, -0.47) + Axis 2: (0.15, 0.95, 0.26) + Axis 3: (0.51, 0.15, -0.84) Rotation applied: x=132.2°, y=35.0°, z=141.5°. diff --git a/450K/text/rot_75.txt b/450K/text/rot_75.txt index da5f8b9be9f36480771fa64d7cff55353c6f50f7..ff53e720573ea1702dbd416ebbeff9e3b367e0dd 100644 --- a/450K/text/rot_75.txt +++ b/450K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-58.78, -31.12, -61.69) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-26.55, -18.15, -35.82) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.32, 0.59) - Axis 2: (0.43, -0.45, 0.78) - Axis 3: (0.51, 0.84, 0.19) + Axis 1: (-0.15, -0.94, 0.30) + Axis 2: (0.91, -0.01, 0.42) + Axis 3: (-0.39, 0.33, 0.86) Rotation applied: x=-172.2°, y=1.4°, z=-105.3°. diff --git a/450K/text/rot_76.txt b/450K/text/rot_76.txt index c6a64faae1c49cd848e3508b368366ba42b25704..3ba079433f71a534dcbcb58cec57ca417a7601a3 100644 --- a/450K/text/rot_76.txt +++ b/450K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-38.89, 29.61, 76.41) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-23.17, 19.78, 37.27) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.73, -0.49) - Axis 2: (-0.31, -0.66, -0.68) - Axis 3: (0.82, 0.18, -0.54) + Axis 1: (-0.85, -0.52, 0.03) + Axis 2: (-0.01, 0.07, 1.00) + Axis 3: (-0.52, 0.85, -0.07) Rotation applied: x=76.9°, y=-14.4°, z=-163.6°. diff --git a/450K/text/rot_77.txt b/450K/text/rot_77.txt index dc62f46515bd5ee19e7c04d1ef00ac00cc0b5756..97ca745149f4ce600a27bddb8f222cb50a3b0e73 100644 --- a/450K/text/rot_77.txt +++ b/450K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (18.34, -85.85, -22.85) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (12.25, -43.38, -16.89) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.29, 0.84) - Axis 2: (0.53, 0.67, 0.52) - Axis 3: (0.72, -0.68, 0.15) + Axis 1: (-0.90, 0.15, -0.42) + Axis 2: (0.19, 0.98, -0.07) + Axis 3: (0.40, -0.14, -0.91) Rotation applied: x=161.3°, y=-11.2°, z=-24.6°. diff --git a/450K/text/rot_78.txt b/450K/text/rot_78.txt index e32ad36c68810050515a596fe476dfe1435e7251..d2c1257ec24a37ad340b72db484d3e2024cada0a 100644 --- a/450K/text/rot_78.txt +++ b/450K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-22.98, 81.59, 32.31) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-17.69, 41.43, 16.98) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.24, 0.01) - Axis 2: (-0.22, 0.86, -0.47) - Axis 3: (-0.11, 0.46, 0.88) + Axis 1: (0.03, -0.14, 0.99) + Axis 2: (0.20, 0.97, 0.13) + Axis 3: (0.98, -0.19, -0.06) Rotation applied: x=-168.3°, y=-77.7°, z=137.1°. diff --git a/450K/text/rot_79.txt b/450K/text/rot_79.txt index 3af40ae367ccffd728ace8137c87385d89807dba..411ab2398837262a99aa9517b12946991c614dc7 100644 --- a/450K/text/rot_79.txt +++ b/450K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-29.95, -57.60, -63.35) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-18.15, -33.65, -29.25) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, 0.59, -0.69) - Axis 2: (0.43, -0.80, -0.42) - Axis 3: (0.80, 0.12, 0.59) + Axis 1: (-0.90, 0.37, -0.22) + Axis 2: (-0.06, 0.39, 0.92) + Axis 3: (0.42, 0.84, -0.33) Rotation applied: x=-83.8°, y=20.4°, z=176.7°. diff --git a/450K/text/rot_8.txt b/450K/text/rot_8.txt index 806443415fc3907f713a3180f13b9b259a7dd9c7..dda7c29d14f87b6cc638600cc8cc704f1304c7a7 100644 --- a/450K/text/rot_8.txt +++ b/450K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-89.55, -12.62, 7.07) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-46.39, -9.45, 8.73) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, -0.48, 0.87) - Axis 2: (0.59, 0.73, 0.34) - Axis 3: (0.80, -0.48, -0.36) + Axis 1: (-0.29, 0.81, 0.51) + Axis 2: (0.91, 0.07, 0.42) + Axis 3: (-0.31, -0.58, 0.75) Rotation applied: x=-60.6°, y=-33.5°, z=132.9°. diff --git a/450K/text/rot_80.txt b/450K/text/rot_80.txt index 4fe78ffd759d940e7691a37cdfd49c4b9f599861..2ebae0461ecb0bf11cde279cd70924e117ed59b0 100644 --- a/450K/text/rot_80.txt +++ b/450K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-67.95, -51.65, 30.73) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-39.51, -24.34, 12.80) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.48, -0.58) - Axis 2: (0.61, -0.11, -0.79) - Axis 3: (0.44, 0.87, 0.22) + Axis 1: (0.00, 0.76, 0.65) + Axis 2: (0.39, 0.60, -0.70) + Axis 3: (0.92, -0.26, 0.30) Rotation applied: x=81.2°, y=30.7°, z=-111.5°. diff --git a/450K/text/rot_81.txt b/450K/text/rot_81.txt index 0808544cafb1da290f0743c06d6d71bbbe46d0cb..d1e2727c79c517b8b46e959f589e68353719cc3b 100644 --- a/450K/text/rot_81.txt +++ b/450K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (2.42, 89.57, -14.16) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (1.31, 46.28, -13.18) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, 0.13, 0.99) - Axis 2: (0.77, 0.63, -0.08) - Axis 3: (-0.64, 0.76, -0.10) + Axis 1: (-0.97, 0.24, -0.05) + Axis 2: (0.21, 0.93, 0.31) + Axis 3: (-0.12, -0.30, 0.95) Rotation applied: x=140.3°, y=11.1°, z=148.2°. diff --git a/450K/text/rot_82.txt b/450K/text/rot_82.txt index 776d2df0af06fdee645bf3f90b9b903c7a2a37e0..765be90b6103d032b0c64949b3aeb8372b544702 100644 --- a/450K/text/rot_82.txt +++ b/450K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-34.47, 14.36, -82.67) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-23.18, 5.22, -41.86) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.39, 0.27) - Axis 2: (-0.01, 0.57, 0.82) - Axis 3: (-0.48, 0.72, -0.50) + Axis 1: (0.40, -0.91, -0.09) + Axis 2: (-0.12, -0.15, 0.98) + Axis 3: (0.91, 0.38, 0.17) Rotation applied: x=-118.6°, y=11.2°, z=124.9°. diff --git a/450K/text/rot_83.txt b/450K/text/rot_83.txt index a6bc735da063cf05134a1218dbec9e56d6081e97..3b680f8b8fe4049938e41ccf5917171d0d15157d 100644 --- a/450K/text/rot_83.txt +++ b/450K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-88.52, 14.36, -13.63) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-45.37, 11.76, -10.97) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.72, 0.66) - Axis 2: (-0.65, 0.60, 0.47) - Axis 3: (0.74, 0.34, 0.58) + Axis 1: (-0.21, -0.62, -0.76) + Axis 2: (-0.95, -0.06, 0.31) + Axis 3: (0.24, -0.78, 0.57) Rotation applied: x=108.6°, y=50.9°, z=-139.3°. diff --git a/450K/text/rot_84.txt b/450K/text/rot_84.txt index 52ab132350f6afb555d3dc05579c00adca1ab25d..235d2782f46a708d1dc8b0c0b632f9b64c969c0a 100644 --- a/450K/text/rot_84.txt +++ b/450K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-14.22, 86.22, 24.34) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-3.22, 47.12, 9.30) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.32, 0.61) - Axis 2: (0.38, 0.55, 0.75) - Axis 3: (-0.57, 0.77, -0.27) + Axis 1: (-0.67, 0.31, -0.67) + Axis 2: (-0.35, 0.67, 0.65) + Axis 3: (0.65, 0.67, -0.35) Rotation applied: x=84.6°, y=33.9°, z=132.7°. diff --git a/450K/text/rot_85.txt b/450K/text/rot_85.txt index c45a958a806b372639aa531563c35d6731c0ec85..20f90ac56d9eab61ea37791c7a1754c46cbcfcdb 100644 --- a/450K/text/rot_85.txt +++ b/450K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (80.00, 42.23, 6.71) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (41.30, 22.95, 9.23) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.13, 0.98) - Axis 2: (0.25, 0.96, -0.10) - Axis 3: (0.96, -0.23, 0.14) + Axis 1: (-0.63, 0.75, -0.19) + Axis 2: (0.75, 0.52, -0.41) + Axis 3: (0.21, 0.40, 0.89) Rotation applied: x=-48.9°, y=-16.8°, z=-30.8°. diff --git a/450K/text/rot_86.txt b/450K/text/rot_86.txt index bf3836dead5064cc3e2b82395bbf354495d7dafd..9f60854296f07f7071363d22dbde9836a5659a80 100644 --- a/450K/text/rot_86.txt +++ b/450K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-78.52, -0.30, -45.42) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-41.93, -5.83, -22.92) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, -0.98, 0.16) - Axis 2: (0.20, 0.14, 0.97) - Axis 3: (0.97, -0.15, -0.18) + Axis 1: (-0.67, 0.19, 0.72) + Axis 2: (0.62, -0.40, 0.68) + Axis 3: (-0.42, -0.89, -0.15) Rotation applied: x=-129.1°, y=-28.6°, z=175.7°. diff --git a/450K/text/rot_87.txt b/450K/text/rot_87.txt index 690750d2a1e97a74cf076184d15a8a4d4e1b99ba..069270274a51d2e63f1349dca1083a5365d8b878 100644 --- a/450K/text/rot_87.txt +++ b/450K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (-63.52, 42.73, 48.66) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (-33.85, 17.93, 29.16) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.77, 0.63) - Axis 2: (-0.99, 0.03, -0.10) - Axis 3: (-0.06, 0.63, 0.77) + Axis 1: (-0.54, -0.48, -0.69) + Axis 2: (-0.72, 0.69, 0.08) + Axis 3: (-0.44, -0.54, 0.72) Rotation applied: x=-31.0°, y=-57.0°, z=64.6°. diff --git a/450K/text/rot_88.txt b/450K/text/rot_88.txt index f3eb42f4c6702550afc4ccf9acbeb00124db131e..8e6588fc7cd7b3875ebb2d23fc53a1fba39bb271 100644 --- a/450K/text/rot_88.txt +++ b/450K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (21.35, -5.41, -88.00) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (6.56, 0.29, -47.69) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.55, -0.26) - Axis 2: (0.24, 0.68, 0.70) - Axis 3: (0.55, 0.49, -0.67) + Axis 1: (-0.57, -0.81, 0.13) + Axis 2: (-0.47, 0.46, 0.76) + Axis 3: (-0.67, 0.37, -0.64) Rotation applied: x=-149.1°, y=27.3°, z=56.1°. diff --git a/450K/text/rot_89.txt b/450K/text/rot_89.txt index 761e5e23280f894313174b50c203e19be48b2b12..d62152b0ce5ea0f831641810a609c4112c063afd 100644 --- a/450K/text/rot_89.txt +++ b/450K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (26.75, -85.51, -14.20) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (19.50, -43.60, -5.99) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.22, -0.26) - Axis 2: (-0.33, 0.46, 0.82) - Axis 3: (0.06, -0.86, 0.50) + Axis 1: (-0.13, -0.42, 0.90) + Axis 2: (0.13, 0.89, 0.44) + Axis 3: (0.98, -0.17, 0.06) Rotation applied: x=-121.4°, y=-49.0°, z=-83.1°. diff --git a/450K/text/rot_9.txt b/450K/text/rot_9.txt index 5563f51a0a6aa76f6c4e4f0874e4c5c32f975b58..cd7efdc078bbf42dec820cabf24daac42fdc419f 100644 --- a/450K/text/rot_9.txt +++ b/450K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (33.77, -31.62, 78.03) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (17.51, -22.07, 39.04) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.94, 0.33) - Axis 2: (0.45, 0.28, -0.85) - Axis 3: (0.89, -0.18, 0.42) + Axis 1: (-0.99, -0.01, 0.17) + Axis 2: (-0.17, -0.10, -0.98) + Axis 3: (-0.03, 0.99, -0.10) Rotation applied: x=64.6°, y=-5.7°, z=-11.6°. diff --git a/450K/text/rot_90.txt b/450K/text/rot_90.txt index 785ae962ac0110f641124ecb0c3cf78eff472250..ec4b74e4c5f5fc31a11f433b509f9a00dc40f6f7 100644 --- a/450K/text/rot_90.txt +++ b/450K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (63.99, -56.34, 30.96) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (34.03, -26.62, 21.22) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.51, -0.86) - Axis 2: (-1.00, -0.02, 0.09) - Axis 3: (0.06, -0.86, 0.50) + Axis 1: (-0.54, -0.70, 0.47) + Axis 2: (-0.72, 0.67, 0.17) + Axis 3: (0.43, 0.26, 0.86) Rotation applied: x=-41.5°, y=-37.6°, z=-106.8°. diff --git a/450K/text/rot_91.txt b/450K/text/rot_91.txt index 42333b2bdaece2c2821a2e1f53950f578a600edc..6a9984584d5a642f39342eb822affa190a291d0d 100644 --- a/450K/text/rot_91.txt +++ b/450K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.5 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5716.0 ų. -Its center of mass is located at (55.59, 19.44, 69.00) Å. -The radius of gyration is 7.32 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1004.7 Ų, leading to a sphericity of 1.539. -Asphericity β = 0.944, acylindricity γ = 0.615; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.29 Å (mean 9.75 ± 3.54). -Coordination variance is 2.22. -The mean Ti–O bond length is 2.02 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.36 Å. -The mean O–Ti–O bond angle is 104.9° (std 29.0°), spanning 40.3° to 178.7°. +The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5314.6 ų. +Its center of mass is located at (33.56, 11.33, 32.60) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 964.4 Ų, leading to a sphericity of 1.527. +Asphericity β = 1.156, acylindricity γ = 0.269; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.84–13.03 Å (mean 9.56 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.3° (std 31.2°), spanning 20.1° to 179.4°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.20, 0.63) - Axis 2: (0.60, -0.58, 0.54) - Axis 3: (-0.26, -0.79, -0.56) + Axis 1: (-0.14, 0.98, 0.12) + Axis 2: (-0.25, 0.08, -0.96) + Axis 3: (0.96, 0.16, -0.24) Rotation applied: x=88.2°, y=-16.8°, z=80.6°. diff --git a/500K/text/rot_0.txt b/500K/text/rot_0.txt index 99ec584c824f886171a8b81fc5b07d6a3eb4e227..12dd0dd9d4ae9bcb0d098a3af2f23a448b6888bc 100644 --- a/500K/text/rot_0.txt +++ b/500K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (25.37, 25.38, 32.08) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.73, 0.67) - Axis 2: (-0.27, 0.63, 0.73) - Axis 3: (0.95, 0.27, 0.12) + Axis 1: (-0.95, 0.13, 0.30) + Axis 2: (0.23, 0.91, 0.34) + Axis 3: (0.23, -0.39, 0.89) Rotation applied: x=0°, y=0°, z=0°. diff --git a/500K/text/rot_1.txt b/500K/text/rot_1.txt index 8b8855720e9987a40f7b4ff122379d1d5177c0e0..fdbb7e63043b31e9f895a34282d58938a1a4a2b7 100644 --- a/500K/text/rot_1.txt +++ b/500K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-5.76, 77.26, 47.19) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (0.02, 43.43, 20.76) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.48, 0.71) - Axis 2: (0.58, 0.41, 0.70) - Axis 3: (0.63, -0.77, -0.07) + Axis 1: (-0.84, 0.42, -0.34) + Axis 2: (-0.09, 0.51, 0.86) + Axis 3: (0.53, 0.75, -0.39) Rotation applied: x=87.5°, y=12.2°, z=135.5°. diff --git a/500K/text/rot_10.txt b/500K/text/rot_10.txt index 4bce8c587c407983d999eb984ead717283d70fac..ab5fee57c7c16702b7d7eb28fcd8d183c192baa8 100644 --- a/500K/text/rot_10.txt +++ b/500K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (28.59, 18.26, -84.13) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (20.14, 11.41, -42.20) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.29, -0.36) - Axis 2: (0.04, -0.82, 0.57) - Axis 3: (-0.46, 0.49, 0.74) + Axis 1: (-0.42, 0.86, 0.30) + Axis 2: (-0.17, 0.25, -0.95) + Axis 3: (0.89, 0.45, -0.04) Rotation applied: x=-107.9°, y=30.6°, z=-49.3°. diff --git a/500K/text/rot_11.txt b/500K/text/rot_11.txt index efcb6f3e16aa8baf840809f73a91ed3a74bd707e..040661aebecff9247cc03912e4302f8a60347ea0 100644 --- a/500K/text/rot_11.txt +++ b/500K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (40.45, 40.34, 70.46) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (16.21, 23.46, 38.78) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.37, 0.31) - Axis 2: (0.42, 0.90, 0.12) - Axis 3: (0.23, -0.23, 0.94) + Axis 1: (-0.05, -0.69, 0.73) + Axis 2: (0.80, 0.41, 0.44) + Axis 3: (0.60, -0.60, -0.52) Rotation applied: x=15.2°, y=-65.3°, z=-90.4°. diff --git a/500K/text/rot_12.txt b/500K/text/rot_12.txt index 2e085b711ecebb012537369164af767456563c13..6156ae635fb6dc99a20d330a61af4f70803cfe9f 100644 --- a/500K/text/rot_12.txt +++ b/500K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (44.83, 74.98, -24.43) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (18.67, 41.83, -14.79) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.42, -0.31) - Axis 2: (0.45, 0.28, -0.85) - Axis 3: (0.27, 0.87, 0.42) + Axis 1: (-0.04, 0.58, 0.82) + Axis 2: (0.83, 0.48, -0.30) + Axis 3: (0.56, -0.66, 0.50) Rotation applied: x=-166.7°, y=-36.4°, z=88.1°. diff --git a/500K/text/rot_13.txt b/500K/text/rot_13.txt index 061219ff33d018149b881585c400151c17ee5c15..3ca7983999820dc049f2277cf181ad3f8b62efbc 100644 --- a/500K/text/rot_13.txt +++ b/500K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-8.98, 3.62, 90.19) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-8.47, -2.51, 47.32) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.78, -0.02) - Axis 2: (-0.63, 0.49, 0.60) - Axis 3: (0.45, -0.39, 0.80) + Axis 1: (-0.72, 0.61, -0.33) + Axis 2: (0.02, 0.49, 0.87) + Axis 3: (0.70, 0.62, -0.36) Rotation applied: x=49.7°, y=-36.7°, z=-49.2°. diff --git a/500K/text/rot_14.txt b/500K/text/rot_14.txt index 81aba56f0b2a8da746527a35e66b62f194ca84fe..19232d31d4c3f7652c5f4806882736d5ce14cf97 100644 --- a/500K/text/rot_14.txt +++ b/500K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (39.29, -40.25, -71.17) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (22.04, -16.01, -39.68) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, -0.89, 0.37) - Axis 2: (0.34, 0.28, 0.90) - Axis 3: (0.90, -0.36, -0.23) + Axis 1: (-0.95, 0.13, -0.29) + Axis 2: (-0.10, 0.76, 0.64) + Axis 3: (0.31, 0.64, -0.71) Rotation applied: x=-159.4°, y=1.7°, z=-8.7°. diff --git a/500K/text/rot_15.txt b/500K/text/rot_15.txt index eed684e879348435b12e9357e456c0b3c89a3486..d01091152c9eb92a3986b2d47f24ff3c2925fe5e 100644 --- a/500K/text/rot_15.txt +++ b/500K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-3.79, 31.84, -84.86) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-5.34, 21.15, -42.91) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.77, 0.30) - Axis 2: (-0.63, -0.16, -0.76) - Axis 3: (0.54, 0.62, -0.58) + Axis 1: (-0.79, -0.62, 0.06) + Axis 2: (-0.03, 0.12, 0.99) + Axis 3: (-0.62, 0.78, -0.11) Rotation applied: x=-116.1°, y=17.9°, z=50.1°. diff --git a/500K/text/rot_16.txt b/500K/text/rot_16.txt index f86ffe980a8c66106cc27c18b48f9378679a5da2..8c933f2b2453a1228e03ccaee67ab26ebe44b706 100644 --- a/500K/text/rot_16.txt +++ b/500K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-15.65, -80.87, 38.01) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-13.70, -41.02, 21.14) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.26, 0.18) - Axis 2: (0.08, -0.34, 0.94) - Axis 3: (0.30, 0.91, 0.30) + Axis 1: (-0.31, -0.56, -0.76) + Axis 2: (0.30, -0.82, 0.48) + Axis 3: (0.90, 0.08, -0.43) Rotation applied: x=25.9°, y=31.0°, z=-120.2°. diff --git a/500K/text/rot_17.txt b/500K/text/rot_17.txt index 2e23aca32a2ed5f099904eec76854c71c76e98f1..eece2f699375792a516ec7a3ce1e63bfd8c6b3ea 100644 --- a/500K/text/rot_17.txt +++ b/500K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-55.48, 58.17, -42.04) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-29.77, 26.93, -26.56) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.64, 0.76) - Axis 2: (0.16, 0.74, -0.65) - Axis 3: (0.98, -0.20, 0.02) + Axis 1: (-0.91, -0.26, 0.33) + Axis 2: (-0.33, 0.92, -0.19) + Axis 3: (0.26, 0.28, 0.92) Rotation applied: x=172.0°, y=-3.7°, z=-174.6°. diff --git a/500K/text/rot_18.txt b/500K/text/rot_18.txt index e4ae612008f59ef747b1fd6e541dbde8304bbe63..03daae79200c4a8d2e41ade7a758b83876ce8bd4 100644 --- a/500K/text/rot_18.txt +++ b/500K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (17.08, -85.60, -24.71) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (10.40, -43.28, -18.34) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.31, 0.91) - Axis 2: (0.57, 0.72, 0.41) - Axis 3: (0.78, -0.63, 0.02) + Axis 1: (-0.97, 0.12, -0.22) + Axis 2: (0.14, 0.99, -0.08) + Axis 3: (0.21, -0.11, -0.97) Rotation applied: x=155.3°, y=-0.4°, z=-21.5°. diff --git a/500K/text/rot_19.txt b/500K/text/rot_19.txt index ba61a523fb67ad87c01995778c1c3c56edc48677..d3d9416e110ac025515009402994a8e6d42ba818 100644 --- a/500K/text/rot_19.txt +++ b/500K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-16.71, 77.48, -44.12) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-3.17, 41.30, -24.52) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.08, 0.24) - Axis 2: (-0.01, 0.96, 0.29) - Axis 3: (-0.26, 0.28, -0.93) + Axis 1: (0.19, 0.30, 0.93) + Axis 2: (-0.54, 0.83, -0.15) + Axis 3: (0.82, 0.47, -0.32) Rotation applied: x=120.6°, y=83.1°, z=172.5°. diff --git a/500K/text/rot_2.txt b/500K/text/rot_2.txt index 71b8a871c5df99a301c3b5c4f558efca6fa1d540..f04b57debadf19f0552576cb7464a8af8035ab22 100644 --- a/500K/text/rot_2.txt +++ b/500K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (24.55, 77.04, 41.11) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (16.53, 37.61, 25.09) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.64, -0.50, 0.58) - Axis 2: (-0.35, 0.48, 0.80) - Axis 3: (0.68, 0.72, -0.13) + Axis 1: (-0.78, -0.32, 0.54) + Axis 2: (-0.18, 0.94, 0.30) + Axis 3: (-0.61, 0.13, -0.78) Rotation applied: x=2.4°, y=15.6°, z=30.5°. diff --git a/500K/text/rot_20.txt b/500K/text/rot_20.txt index 19d1d66f972d2e7b3c6f52e31a1c15b92b5c1546..e883fd518c4382afb681dd02d72816279a3505a7 100644 --- a/500K/text/rot_20.txt +++ b/500K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-29.35, 57.73, 63.52) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-19.79, 26.79, 34.75) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.63, 0.24) - Axis 2: (-0.65, 0.76, -0.02) - Axis 3: (0.17, 0.17, 0.97) + Axis 1: (-0.49, 0.29, -0.82) + Axis 2: (-0.10, 0.92, 0.38) + Axis 3: (0.87, 0.27, -0.42) Rotation applied: x=16.0°, y=-74.1°, z=-25.7°. diff --git a/500K/text/rot_21.txt b/500K/text/rot_21.txt index ed216f1bc17697f2ac811e41a1d813830dcddcfe..6deb883712256647271727e9f5ab2e7095d378f4 100644 --- a/500K/text/rot_21.txt +++ b/500K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-21.18, -77.66, 41.83) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-8.20, -43.87, 18.03) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.52, 0.67) - Axis 2: (0.76, 0.64, 0.10) - Axis 3: (0.38, -0.57, 0.73) + Axis 1: (-0.75, 0.13, -0.65) + Axis 2: (0.60, 0.56, -0.57) + Axis 3: (-0.29, 0.82, 0.49) Rotation applied: x=125.1°, y=-39.8°, z=-34.4°. diff --git a/500K/text/rot_22.txt b/500K/text/rot_22.txt index 5e76c8df7683640e6a59b9cc06eacc6901d0f38f..6056395b426510f1c71be4b9dcf91dc881a88293 100644 --- a/500K/text/rot_22.txt +++ b/500K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (46.26, -73.09, -27.31) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (24.15, -36.60, -19.85) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, -0.33, 0.94) - Axis 2: (0.28, 0.91, 0.31) - Axis 3: (0.96, -0.26, -0.11) + Axis 1: (-0.96, -0.29, -0.07) + Axis 2: (-0.28, 0.96, -0.10) + Axis 3: (-0.09, 0.07, 0.99) Rotation applied: x=152.1°, y=8.0°, z=2.0°. diff --git a/500K/text/rot_23.txt b/500K/text/rot_23.txt index 5dcd62d5020d3789fcca6e4fab3fd10c2352b0aa..1ba1060f27d7e14b55d98f3faa907cb46a75c9c3 100644 --- a/500K/text/rot_23.txt +++ b/500K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (58.25, 69.12, -7.69) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (27.82, 39.29, 0.08) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.49, 0.73) - Axis 2: (0.00, 0.83, -0.56) - Axis 3: (0.88, 0.27, 0.39) + Axis 1: (-0.72, 0.23, -0.65) + Axis 2: (0.65, 0.56, -0.52) + Axis 3: (-0.24, 0.80, 0.55) Rotation applied: x=-80.9°, y=-38.4°, z=6.9°. diff --git a/500K/text/rot_24.txt b/500K/text/rot_24.txt index 0eed1a2780e4e0e7c7d6a6e0ff06d64dcc535826..c6970c3848a01612f92c8ec665a022750a44af68 100644 --- a/500K/text/rot_24.txt +++ b/500K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-57.04, -16.33, 68.62) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-28.25, -3.78, 38.80) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.84, -0.45) - Axis 2: (0.10, -0.50, 0.86) - Axis 3: (0.95, -0.20, -0.23) + Axis 1: (-0.84, 0.46, -0.28) + Axis 2: (0.53, 0.62, -0.58) + Axis 3: (0.09, 0.64, 0.77) Rotation applied: x=15.7°, y=-2.4°, z=154.1°. diff --git a/500K/text/rot_25.txt b/500K/text/rot_25.txt index e36647a7e3c1a4cbb1371d5d612a0ca099e5f8ef..cf6c6c6d2ff474d5d5d22c222b11116641489475 100644 --- a/500K/text/rot_25.txt +++ b/500K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (11.20, -50.32, 74.64) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (10.15, -22.98, 41.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.62, -0.32) - Axis 2: (-0.58, 0.79, -0.21) - Axis 3: (-0.38, -0.04, 0.92) + Axis 1: (-0.62, 0.42, 0.66) + Axis 2: (-0.05, -0.87, 0.50) + Axis 3: (0.78, 0.28, 0.56) Rotation applied: x=17.7°, y=-60.1°, z=149.0°. diff --git a/500K/text/rot_26.txt b/500K/text/rot_26.txt index 0aeec3e3ca471dbed19cba2475e1b18d0b0f3772..8e7a064fe26bdb07c2ea8b749ac43be11d8f1543 100644 --- a/500K/text/rot_26.txt +++ b/500K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-5.91, -79.22, -43.80) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-1.95, -44.54, -18.15) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.49, 0.85) - Axis 2: (-0.68, 0.57, 0.47) - Axis 3: (0.72, 0.66, 0.23) + Axis 1: (-0.97, -0.24, 0.08) + Axis 2: (-0.07, 0.56, 0.83) + Axis 3: (-0.25, 0.79, -0.56) Rotation applied: x=-78.6°, y=-0.8°, z=-147.4°. diff --git a/500K/text/rot_27.txt b/500K/text/rot_27.txt index 9dd67c9a5664fa9f7b36485e597dca0e8c96d3bd..c455ca4dee6720158d080551824fae7f9735ca4c 100644 --- a/500K/text/rot_27.txt +++ b/500K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (49.55, 51.46, 55.91) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (25.57, 23.11, 33.61) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.70, 0.72) - Axis 2: (-0.24, 0.71, 0.66) - Axis 3: (0.97, 0.13, 0.22) + Axis 1: (-0.94, 0.30, 0.17) + Axis 2: (0.34, 0.89, 0.32) + Axis 3: (0.06, -0.36, 0.93) Rotation applied: x=-2.8°, y=-6.8°, z=-9.2°. diff --git a/500K/text/rot_28.txt b/500K/text/rot_28.txt index 4865480652360b0034062fa1cf85616bb61ce33e..e9eecbaacbf5c52e8d8baee6308239c398611566 100644 --- a/500K/text/rot_28.txt +++ b/500K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-63.26, 12.92, -63.72) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-35.82, 10.86, -30.27) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.72, 0.55) - Axis 2: (0.90, 0.41, 0.16) - Axis 3: (0.11, -0.57, 0.82) + Axis 1: (-0.39, -0.71, 0.58) + Axis 2: (0.56, 0.32, 0.77) + Axis 3: (-0.73, 0.63, 0.27) Rotation applied: x=-77.6°, y=41.8°, z=83.9°. diff --git a/500K/text/rot_29.txt b/500K/text/rot_29.txt index 5ba71829e1e353d2b9664978b9242ffb62ea08d0..5005fdd6660d7fc9377b8d2275c5ce3ed089bb7e 100644 --- a/500K/text/rot_29.txt +++ b/500K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (51.77, -59.55, -44.75) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (31.91, -29.56, -20.62) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.29, -0.52) - Axis 2: (-0.53, -0.06, 0.85) - Axis 3: (0.28, -0.95, 0.11) + Axis 1: (0.05, 0.82, -0.57) + Axis 2: (0.21, -0.56, -0.80) + Axis 3: (0.98, 0.08, 0.20) Rotation applied: x=-106.3°, y=-23.3°, z=-75.7°. diff --git a/500K/text/rot_3.txt b/500K/text/rot_3.txt index 74ad51fbca72a414f602a17eef800c8cebe92a0c..f3ba8934cb81100b2cb98ddab6231413d67e78a9 100644 --- a/500K/text/rot_3.txt +++ b/500K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (54.41, 66.08, -30.02) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (29.53, 31.87, -20.73) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, 0.49, 0.86) - Axis 2: (-0.99, -0.15, -0.07) - Axis 3: (-0.10, 0.86, -0.51) + Axis 1: (-0.62, 0.62, -0.47) + Axis 2: (0.64, 0.76, 0.15) + Axis 3: (-0.45, 0.21, 0.87) Rotation applied: x=137.6°, y=37.6°, z=115.5°. diff --git a/500K/text/rot_30.txt b/500K/text/rot_30.txt index 063b8d81311cc74a9bef3985cfe010038c6bb9cd..552c5d6efac86110988cdb41bdece65a39435b0a 100644 --- a/500K/text/rot_30.txt +++ b/500K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (37.44, 70.71, -42.75) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (21.61, 39.31, -17.45) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.35, 0.87) - Axis 2: (-0.34, 0.91, -0.23) - Axis 3: (0.87, 0.22, -0.44) + Axis 1: (-0.92, 0.32, 0.22) + Axis 2: (-0.04, -0.65, 0.76) + Axis 3: (0.38, 0.69, 0.61) Rotation applied: x=-68.2°, y=14.1°, z=0.2°. diff --git a/500K/text/rot_31.txt b/500K/text/rot_31.txt index bfdb17e3103491db776b95ae2d011df8f531b872..bf98df7303d9797f72699f9d4d205bb4d8646c6a 100644 --- a/500K/text/rot_31.txt +++ b/500K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (22.00, -23.41, 84.83) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (11.64, -6.75, 46.22) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.96, 0.28) - Axis 2: (0.88, -0.12, 0.46) - Axis 3: (0.48, 0.25, -0.84) + Axis 1: (-0.89, -0.12, 0.45) + Axis 2: (-0.42, 0.62, -0.66) + Axis 3: (0.20, 0.78, 0.60) Rotation applied: x=27.0°, y=-45.5°, z=-173.4°. diff --git a/500K/text/rot_32.txt b/500K/text/rot_32.txt index 56f2d3d8f300309bad8580f88916b7fb5826c29b..7619294ff5f2e6bad65f4db2e496de6f0761e335 100644 --- a/500K/text/rot_32.txt +++ b/500K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (50.32, 65.99, -36.64) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (24.45, 33.42, -24.55) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.21, -0.91) - Axis 2: (-0.93, -0.02, 0.38) - Axis 3: (0.10, -0.98, 0.19) + Axis 1: (-0.60, 0.80, 0.04) + Axis 2: (0.80, 0.60, -0.01) + Axis 3: (0.03, -0.02, 1.00) Rotation applied: x=157.6°, y=11.2°, z=113.3°. diff --git a/500K/text/rot_33.txt b/500K/text/rot_33.txt index d508183c1e715bbb9c8555cf9a6eb5b9ccd0e5f1..1ef975c4a7bd7710997cbe736cc23874d95c2296 100644 --- a/500K/text/rot_33.txt +++ b/500K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (55.98, -21.02, 68.22) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (34.05, -10.22, 32.46) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.79, 0.17, -0.59) - Axis 2: (0.41, -0.86, 0.30) - Axis 3: (-0.46, -0.48, -0.75) + Axis 1: (-0.17, -0.88, -0.45) + Axis 2: (0.21, -0.47, 0.85) + Axis 3: (0.96, -0.05, -0.27) Rotation applied: x=95.7°, y=-34.0°, z=59.1°. diff --git a/500K/text/rot_34.txt b/500K/text/rot_34.txt index 50b2e6ce56f11a6cafd45d178e50fe39eb85bdd8..6f9f7cdaf28a6291858731c578e5f515fd27efd0 100644 --- a/500K/text/rot_34.txt +++ b/500K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-65.27, -30.53, 55.10) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-36.46, -19.39, 24.74) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.59, -0.73) - Axis 2: (-0.93, 0.32, 0.19) - Axis 3: (-0.12, -0.74, 0.66) + Axis 1: (-0.41, 0.80, -0.43) + Axis 2: (-0.62, 0.10, 0.78) + Axis 3: (0.67, 0.59, 0.45) Rotation applied: x=108.0°, y=-28.9°, z=-83.8°. diff --git a/500K/text/rot_35.txt b/500K/text/rot_35.txt index 99e5d85ec476e30fdba31b4e7e1c190eb6324de1..97d41264c91b3696fc45fcf02c9a83a19932f063 100644 --- a/500K/text/rot_35.txt +++ b/500K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (70.79, -54.67, -15.13) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (37.22, -27.34, -13.57) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.26, 0.96) - Axis 2: (-0.07, 0.96, 0.26) - Axis 3: (1.00, 0.07, 0.03) + Axis 1: (-0.79, -0.59, -0.15) + Axis 2: (-0.56, 0.80, -0.21) + Axis 3: (-0.25, 0.09, 0.96) Rotation applied: x=146.7°, y=1.5°, z=20.9°. diff --git a/500K/text/rot_36.txt b/500K/text/rot_36.txt index 8ed14999cb2619edb3551b84f2413b8bdce19023..62ccc143d060bf5e785cdb4c6a6ff33aec80332d 100644 --- a/500K/text/rot_36.txt +++ b/500K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (73.58, -3.82, 52.92) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (41.77, 0.95, 23.91) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.53, 0.67) - Axis 2: (-0.75, 0.65, -0.07) - Axis 3: (0.40, 0.54, 0.74) + Axis 1: (-0.07, 0.82, 0.57) + Axis 2: (-0.56, 0.44, -0.71) + Axis 3: (0.83, 0.37, -0.43) Rotation applied: x=113.0°, y=-37.0°, z=72.1°. diff --git a/500K/text/rot_37.txt b/500K/text/rot_37.txt index 7258dd2d07f34ab9ab99bf35721aff0d0e3bc44f..32e2b4faf6bff595c243fbff5d481d43379fda7b 100644 --- a/500K/text/rot_37.txt +++ b/500K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-75.60, 14.24, 48.08) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-42.90, 4.63, 21.35) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, -0.51, -0.67) - Axis 2: (-0.69, 0.73, -0.01) - Axis 3: (-0.50, -0.45, 0.74) + Axis 1: (-0.04, -0.79, 0.61) + Axis 2: (-0.55, 0.53, 0.65) + Axis 3: (0.84, 0.31, 0.46) Rotation applied: x=118.4°, y=-38.7°, z=-117.1°. diff --git a/500K/text/rot_38.txt b/500K/text/rot_38.txt index e35b39e2a76f4da68abef22840570abdb23f8939..90ed0854115bc285f6eb192b844fdf2ec87a2115 100644 --- a/500K/text/rot_38.txt +++ b/500K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-29.70, 85.41, 7.16) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-20.99, 43.05, 4.85) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.33, 0.21) - Axis 2: (-0.38, 0.64, -0.66) - Axis 3: (-0.08, 0.69, 0.72) + Axis 1: (0.12, 0.21, 0.97) + Axis 2: (0.05, 0.97, -0.22) + Axis 3: (0.99, -0.08, -0.11) Rotation applied: x=-125.2°, y=-63.1°, z=102.0°. diff --git a/500K/text/rot_39.txt b/500K/text/rot_39.txt index 11f709f1eb3959f0d88ed1b9121a5414ac349cfa..d2c0cabf767fc55a6e35f71f8688f3b3699c89c2 100644 --- a/500K/text/rot_39.txt +++ b/500K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-27.33, -55.24, -66.56) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-17.90, -24.95, -37.08) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.72, -0.37) - Axis 2: (0.75, 0.65, 0.07) - Axis 3: (-0.29, 0.23, 0.93) + Axis 1: (-0.65, -0.18, 0.74) + Axis 2: (0.17, 0.91, 0.38) + Axis 3: (-0.74, 0.37, -0.56) Rotation applied: x=-175.4°, y=65.8°, z=6.5°. diff --git a/500K/text/rot_4.txt b/500K/text/rot_4.txt index dd7caf71787cd02f9b4ece9269eb21db9d55e931..bdad39674d7ae15055562dac4a2bbe0651537046 100644 --- a/500K/text/rot_4.txt +++ b/500K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (15.39, 81.98, -35.65) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (9.71, 45.15, -13.57) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.30, 0.34, 0.89) - Axis 2: (-0.58, 0.81, -0.12) - Axis 3: (0.76, 0.48, -0.44) + Axis 1: (-0.96, 0.04, 0.28) + Axis 2: (0.17, -0.71, 0.68) + Axis 3: (0.23, 0.70, 0.68) Rotation applied: x=-61.4°, y=15.8°, z=17.1°. diff --git a/500K/text/rot_40.txt b/500K/text/rot_40.txt index 21594c375614ad3232ba6e5c8524bd4bf90dcfbf..0e09d43647294b7aba32adf1a9f4df2eb6532a1b 100644 --- a/500K/text/rot_40.txt +++ b/500K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-27.62, -33.79, 79.53) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-18.83, -20.63, 39.21) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.51, -0.46) - Axis 2: (-0.66, 0.32, 0.68) - Axis 3: (0.20, -0.80, 0.57) + Axis 1: (-0.52, 0.85, -0.09) + Axis 2: (-0.09, 0.05, 0.99) + Axis 3: (0.85, 0.52, 0.05) Rotation applied: x=74.2°, y=-17.4°, z=-73.2°. diff --git a/500K/text/rot_41.txt b/500K/text/rot_41.txt index 944e9ac9b256b575ec3139551438e8dfbdf0700e..6ab034ea8a7d54eb14a57166cbffb9753b7ab292 100644 --- a/500K/text/rot_41.txt +++ b/500K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (31.59, 52.44, 66.94) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (21.74, 24.90, 34.99) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.45, 0.05) - Axis 2: (0.01, -0.10, 0.99) - Axis 3: (0.45, 0.89, 0.09) + Axis 1: (0.39, 0.79, -0.48) + Axis 2: (0.13, -0.56, -0.82) + Axis 3: (0.91, -0.26, 0.32) Rotation applied: x=44.3°, y=11.2°, z=56.3°. diff --git a/500K/text/rot_42.txt b/500K/text/rot_42.txt index bde2e4774e3f9afa9bfe3b58ba147ff5ab231cc5..2910a546bd980776d519fcf5b3fd9e56d32b51bd 100644 --- a/500K/text/rot_42.txt +++ b/500K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-41.83, -78.37, -18.36) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-22.27, -39.85, -15.28) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, -0.23, 0.97) - Axis 2: (0.96, 0.26, 0.04) - Axis 3: (-0.26, 0.94, 0.23) + Axis 1: (-0.75, 0.63, 0.19) + Axis 2: (0.58, 0.77, -0.26) + Axis 3: (0.31, 0.08, 0.95) Rotation applied: x=138.6°, y=19.4°, z=-57.3°. diff --git a/500K/text/rot_43.txt b/500K/text/rot_43.txt index f2ba6d5814780a90103d8ae46ce3f8664886df64..b10302f40581072a8edc986ee0e03975582e22c2 100644 --- a/500K/text/rot_43.txt +++ b/500K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-36.07, 56.40, -61.21) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-19.67, 25.29, -35.93) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, 0.76, 0.63) - Axis 2: (0.40, 0.54, -0.74) - Axis 3: (0.91, -0.35, 0.23) + Axis 1: (-0.98, -0.02, 0.21) + Axis 2: (0.11, -0.90, 0.41) + Axis 3: (0.18, 0.43, 0.89) Rotation applied: x=-176.4°, y=5.6°, z=174.6°. diff --git a/500K/text/rot_44.txt b/500K/text/rot_44.txt index dd95ad58ca0b50faab094b373f1bc364b3988229..c57ae38524e50720c8de47c41b71032892d8de7a 100644 --- a/500K/text/rot_44.txt +++ b/500K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (67.01, 18.92, -58.14) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (35.87, 4.32, -31.81) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, -0.97, -0.23) - Axis 2: (-0.99, -0.07, -0.11) - Axis 3: (-0.09, -0.23, 0.97) + Axis 1: (-0.47, 0.14, -0.87) + Axis 2: (-0.76, -0.57, 0.32) + Axis 3: (0.45, -0.81, -0.38) Rotation applied: x=-169.5°, y=79.0°, z=154.9°. diff --git a/500K/text/rot_45.txt b/500K/text/rot_45.txt index 76deb328529bdea13f98cc78456317e764cc2f24..b124803dcc871ba407392b26e65c520e7ab99980 100644 --- a/500K/text/rot_45.txt +++ b/500K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (44.07, 78.92, 7.63) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (26.28, 39.44, 8.44) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.55, -0.37, 0.75) - Axis 2: (-0.18, 0.83, 0.53) - Axis 3: (0.82, 0.42, -0.39) + Axis 1: (-0.79, 0.11, 0.61) + Axis 2: (-0.06, -0.99, 0.11) + Axis 3: (0.61, 0.05, 0.79) Rotation applied: x=-20.7°, y=24.8°, z=8.6°. diff --git a/500K/text/rot_46.txt b/500K/text/rot_46.txt index fce1e4262bf9d1f650a42a3ebd290200d914d2dc..aa1f69c50e6436df4b937ddb16cf014161eea5bd 100644 --- a/500K/text/rot_46.txt +++ b/500K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (18.14, -88.87, -1.44) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (3.89, -47.98, -0.40) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.21, 0.04) - Axis 2: (0.17, -0.67, 0.72) - Axis 3: (-0.12, 0.71, 0.69) + Axis 1: (0.01, 0.23, 0.97) + Axis 2: (-0.60, 0.78, -0.18) + Axis 3: (0.80, 0.58, -0.14) Rotation applied: x=26.1°, y=58.1°, z=-95.7°. diff --git a/500K/text/rot_47.txt b/500K/text/rot_47.txt index 4aa3f515d9282a3cf2280877007973bb25c30b5e..64c06b4147f9dd94b94d881373a63fd3f4d35397 100644 --- a/500K/text/rot_47.txt +++ b/500K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (58.45, -32.11, 61.49) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (33.59, -19.81, 28.23) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.48, 0.72) - Axis 2: (-0.01, 0.83, -0.56) - Axis 3: (0.87, 0.29, 0.41) + Axis 1: (-0.73, -0.69, -0.02) + Axis 2: (0.24, -0.28, 0.93) + Axis 3: (-0.65, 0.67, 0.36) Rotation applied: x=91.1°, y=-8.5°, z=26.1°. diff --git a/500K/text/rot_48.txt b/500K/text/rot_48.txt index 3c486c61c3950db8062f15ad0cdad78c60464e88..c4dda901e4625f9be3e09a983f086a17002df748 100644 --- a/500K/text/rot_48.txt +++ b/500K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-4.95, -59.43, 68.36) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (1.50, -34.53, 33.50) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.55, 0.42) - Axis 2: (0.55, 0.83, -0.14) - Axis 3: (0.42, -0.12, 0.90) + Axis 1: (-0.67, -0.34, -0.66) + Axis 2: (-0.50, -0.46, 0.74) + Axis 3: (-0.56, 0.82, 0.13) Rotation applied: x=96.0°, y=-49.9°, z=3.2°. diff --git a/500K/text/rot_49.txt b/500K/text/rot_49.txt index 8eadfbdee5bffeed441c41fc9e63bf4e86d3885b..126fe1a2a43f25be72eba2a1df18508f4e211148 100644 --- a/500K/text/rot_49.txt +++ b/500K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (48.19, 26.65, 72.09) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (30.24, 13.75, 34.84) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.03, 0.54) - Axis 2: (0.46, -0.50, 0.73) - Axis 3: (-0.29, -0.86, -0.41) + Axis 1: (-0.00, -1.00, 0.08) + Axis 2: (0.15, 0.07, 0.99) + Axis 3: (0.99, -0.02, -0.14) Rotation applied: x=77.0°, y=-7.1°, z=74.7°. diff --git a/500K/text/rot_5.txt b/500K/text/rot_5.txt index efc7736b500d0eaadc2e7103168a7606aaf32430..e6b07bb74ee623af11af53314c37f36a28ad93af 100644 --- a/500K/text/rot_5.txt +++ b/500K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-80.14, 20.67, -37.13) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-40.94, 16.53, -19.18) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, 0.97, 0.04) - Axis 2: (0.90, -0.19, -0.39) - Axis 3: (-0.37, 0.12, -0.92) + Axis 1: (-0.19, -0.02, 0.98) + Axis 2: (-0.96, -0.20, -0.19) + Axis 3: (-0.20, 0.98, -0.02) Rotation applied: x=-10.6°, y=77.9°, z=113.7°. diff --git a/500K/text/rot_50.txt b/500K/text/rot_50.txt index 683e8d83a209ba70d3b50da6ea5fc99d704b9293..1470e8a810b3bee8b79073f0b0e856a7d9f3da3d 100644 --- a/500K/text/rot_50.txt +++ b/500K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (30.91, -71.44, -46.57) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (19.93, -34.18, -27.42) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.59, 0.49) - Axis 2: (0.27, 0.42, 0.87) - Axis 3: (0.71, -0.70, 0.11) + Axis 1: (-0.76, 0.34, -0.56) + Axis 2: (0.11, 0.91, 0.40) + Axis 3: (0.65, 0.24, -0.73) Rotation applied: x=-170.6°, y=-16.0°, z=-29.7°. diff --git a/500K/text/rot_51.txt b/500K/text/rot_51.txt index 5ba4d3c5c910096d33226459988fe37a880bd8a0..57496125c3032cce1ccedc5487e7dde75f510930 100644 --- a/500K/text/rot_51.txt +++ b/500K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-64.92, 60.62, -18.43) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-38.06, 27.64, -10.22) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.73, -0.07) - Axis 2: (0.34, -0.39, 0.85) - Axis 3: (-0.65, 0.56, 0.51) + Axis 1: (-0.37, 0.23, 0.90) + Axis 2: (-0.31, 0.88, -0.35) + Axis 3: (0.88, 0.41, 0.25) Rotation applied: x=-150.7°, y=-45.5°, z=151.9°. diff --git a/500K/text/rot_52.txt b/500K/text/rot_52.txt index 28e6c3fd108d83561ac5d24bcdb271bb9cdc8950..54eba8ff36d05931b2bdd77c1f623d491cefa7a9 100644 --- a/500K/text/rot_52.txt +++ b/500K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-67.94, -8.56, 59.50) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-32.48, -7.96, 34.62) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, 0.58, -0.58) - Axis 2: (0.75, 0.66, -0.08) - Axis 3: (-0.33, 0.49, 0.81) + Axis 1: (-0.15, -0.76, -0.64) + Axis 2: (-0.97, -0.01, 0.24) + Axis 3: (0.18, -0.65, 0.73) Rotation applied: x=-15.4°, y=-55.4°, z=94.3°. diff --git a/500K/text/rot_53.txt b/500K/text/rot_53.txt index b0a02831e4f05dc9237090b4744bdce0922b8102..bddf1e99f66c2462f73ea2ec19fe31868c0d729c 100644 --- a/500K/text/rot_53.txt +++ b/500K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (46.13, 29.59, -72.29) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (27.44, 19.05, -34.66) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.58, -0.59) - Axis 2: (0.14, -0.76, 0.63) - Axis 3: (0.82, -0.27, -0.51) + Axis 1: (-0.77, 0.64, 0.07) + Axis 2: (-0.08, -0.20, 0.98) + Axis 3: (0.64, 0.74, 0.20) Rotation applied: x=-97.5°, y=14.1°, z=-23.7°. diff --git a/500K/text/rot_54.txt b/500K/text/rot_54.txt index 8426bfa4aa3a98638843d6a946ff893843cc7d3c..eb85b9265d3d710a97889872222d97b3d6a1e6ca 100644 --- a/500K/text/rot_54.txt +++ b/500K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (74.87, 34.27, 38.06) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (37.78, 15.98, 25.20) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.37, 0.89) - Axis 2: (0.20, 0.88, 0.43) - Axis 3: (0.94, -0.29, 0.16) + Axis 1: (-0.67, 0.74, 0.09) + Axis 2: (0.74, 0.67, 0.04) + Axis 3: (0.03, -0.09, 1.00) Rotation applied: x=-19.8°, y=-8.7°, z=-35.0°. diff --git a/500K/text/rot_55.txt b/500K/text/rot_55.txt index 7546a7ddf313dd8a2c5227b0d7963c5835cd5975..d51be13e5f88ce76b1d511b36ed4ffe4e284ac06 100644 --- a/500K/text/rot_55.txt +++ b/500K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (10.79, -61.21, -66.08) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (4.13, -28.28, -38.74) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, -0.68, 0.69) - Axis 2: (0.62, 0.65, 0.43) - Axis 3: (0.74, -0.32, -0.59) + Axis 1: (-0.96, -0.11, 0.26) + Axis 2: (-0.01, 0.94, 0.34) + Axis 3: (-0.28, 0.32, -0.90) Rotation applied: x=175.1°, y=32.2°, z=-3.0°. diff --git a/500K/text/rot_56.txt b/500K/text/rot_56.txt index f93a024fc8b9dc84f1e8efc0e59f8c7cb89d00a6..e616a399bd45faf814269e37ac5306dc8ea6bcd3 100644 --- a/500K/text/rot_56.txt +++ b/500K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-17.87, -85.15, 25.67) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-5.86, -44.23, 18.06) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, 0.11, 0.80) - Axis 2: (-0.43, 0.88, 0.21) - Axis 3: (0.68, 0.47, -0.57) + Axis 1: (-0.79, 0.10, 0.60) + Axis 2: (-0.26, -0.94, -0.20) + Axis 3: (0.55, -0.31, 0.77) Rotation applied: x=-51.0°, y=-44.3°, z=-164.0°. diff --git a/500K/text/rot_57.txt b/500K/text/rot_57.txt index 5a3615e2140e0bbf4af867ba032b3a6edaa31bc4..969506d4e3b1834d8e3d923ce503dce0c696e578 100644 --- a/500K/text/rot_57.txt +++ b/500K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-60.84, -65.55, 15.21) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-30.78, -36.90, 2.88) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, -0.43, -0.87) - Axis 2: (-0.97, -0.09, -0.21) - Axis 3: (-0.02, -0.90, 0.44) + Axis 1: (-0.53, 0.71, -0.47) + Axis 2: (0.84, 0.35, -0.42) + Axis 3: (0.14, 0.61, 0.78) Rotation applied: x=137.9°, y=-21.2°, z=-72.7°. diff --git a/500K/text/rot_58.txt b/500K/text/rot_58.txt index f082a42b0a7ab4d0ff8efa95d54d04bb0c8868e6..05119d79b6ddc5dec6ae1c260027d7dd5d4a903c 100644 --- a/500K/text/rot_58.txt +++ b/500K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-50.32, 61.08, 44.34) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-30.26, 32.29, 18.95) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.01, -0.75) - Axis 2: (-0.00, -1.00, -0.01) - Axis 3: (0.75, 0.01, -0.66) + Axis 1: (-0.64, -0.56, 0.53) + Axis 2: (-0.11, 0.75, 0.66) + Axis 3: (-0.76, 0.36, -0.53) Rotation applied: x=119.4°, y=-32.3°, z=-160.9°. diff --git a/500K/text/rot_6.txt b/500K/text/rot_6.txt index 8fe2433e3fc02b39cf3cf5ff9e1030d861ae0891..ece3a650aedbd10d413ca23b7742e3a6624c4c5c 100644 --- a/500K/text/rot_6.txt +++ b/500K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (86.35, -27.77, -0.78) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (45.90, -13.51, 5.26) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.17, 0.98) - Axis 2: (0.87, 0.48, -0.15) - Axis 3: (-0.50, 0.86, -0.11) + Axis 1: (0.07, 0.98, -0.19) + Axis 2: (0.88, -0.15, -0.46) + Axis 3: (-0.48, -0.14, -0.87) Rotation applied: x=-54.1°, y=-15.8°, z=-75.1°. diff --git a/500K/text/rot_7.txt b/500K/text/rot_7.txt index 699c75d9a26a2e3c4045941e75d07112cc2a8199..91a9cbf7e43709f3e848a323c41ba650622eb17e 100644 --- a/500K/text/rot_7.txt +++ b/500K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (70.17, 45.44, -35.22) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (38.73, 19.12, -21.25) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.82, 0.49) - Axis 2: (0.94, 0.15, 0.32) - Axis 3: (-0.18, -0.55, 0.81) + Axis 1: (-0.36, 0.36, -0.86) + Axis 2: (-0.68, -0.74, -0.02) + Axis 3: (0.64, -0.57, -0.51) Rotation applied: x=120.1°, y=67.7°, z=95.9°. diff --git a/500K/text/rot_8.txt b/500K/text/rot_8.txt index 94d80c29f343e9ad56195a605a8517e37fa158e9..de80261b9e3879f8b3367d7b46027e4989538cf7 100644 --- a/500K/text/rot_8.txt +++ b/500K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (21.57, -47.76, -74.05) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (16.30, -26.83, -36.49) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.31, -0.44) - Axis 2: (0.51, 0.23, -0.83) - Axis 3: (0.16, 0.92, 0.35) + Axis 1: (-0.40, -0.90, 0.17) + Axis 2: (0.04, 0.17, 0.98) + Axis 3: (0.92, -0.40, 0.03) Rotation applied: x=-110.9°, y=3.1°, z=-100.5°. diff --git a/500K/text/rot_9.txt b/500K/text/rot_9.txt index 2265a73011a85ffe52cf14e743df5085364b302b..84ec5c2ecfb8c966d7e4a9519e0c598cd4694f7e 100644 --- a/500K/text/rot_9.txt +++ b/500K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.4 Å in z, enclosing a volume of 5741.2 ų. -Its center of mass is located at (-78.97, -43.82, 8.47) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1006.0 Ų, leading to a sphericity of 1.541. -Asphericity β = 1.046, acylindricity γ = 0.674; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 39.5° to 179.0°. +The nanoparticle spans about 17.2 Å in x, 17.3 Å in y, and 17.9 Å in z, enclosing a volume of 5343.4 ų. +Its center of mass is located at (-39.26, -26.53, 8.49) Å. +The radius of gyration is 7.18 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 963.6 Ų, leading to a sphericity of 1.534. +Asphericity β = 1.280, acylindricity γ = 0.307; axis ratios (long:mid:short) ≈ 1.04:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.58. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.39 Å. +The mean O–Ti–O bond angle is 105.2° (std 31.1°), spanning 20.0° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.58, -0.71) - Axis 2: (-0.38, -0.81, -0.45) - Axis 3: (0.84, -0.09, -0.54) + Axis 1: (-0.48, 0.51, 0.71) + Axis 2: (0.88, 0.32, 0.36) + Axis 3: (0.04, -0.80, 0.60) Rotation applied: x=-72.3°, y=-46.5°, z=160.2°. diff --git a/50K/text/rot_0.txt b/50K/text/rot_0.txt index 73e547fef510647e7a859a7c3bc5998cf10a7904..290e45b789bcd5a56936c420666f526a005b947b 100644 --- a/50K/text/rot_0.txt +++ b/50K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (47.02, 56.20, 53.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (25.37, 25.37, 32.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.00, -0.31, 0.95) - Axis 2: (-0.46, 0.85, 0.28) - Axis 3: (0.89, 0.43, 0.15) + Axis 1: (-0.83, 0.54, 0.13) + Axis 2: (-0.44, -0.79, 0.43) + Axis 3: (0.33, 0.30, 0.89) Rotation applied: x=0°, y=0°, z=0°. diff --git a/50K/text/rot_1.txt b/50K/text/rot_1.txt index f2df6aaad2cc310f568ceacda34e80cc59a2e1f5..b8b3f16ad312df05a982e77c2b42946618f1054a 100644 --- a/50K/text/rot_1.txt +++ b/50K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (25.14, -31.67, -81.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (7.76, -16.33, -44.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.39, -0.50) - Axis 2: (0.45, -0.89, -0.01) - Axis 3: (0.44, 0.24, -0.87) + Axis 1: (0.21, -0.88, 0.43) + Axis 2: (0.96, 0.10, -0.26) + Axis 3: (0.18, 0.47, 0.86) Rotation applied: x=-158.9°, y=49.7°, z=73.3°. diff --git a/50K/text/rot_10.txt b/50K/text/rot_10.txt index ac19d4c30b848d629ed0aff9578d991de49dc994..1e38a554cda413cb31c8906b64174e8090bd25a5 100644 --- a/50K/text/rot_10.txt +++ b/50K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (54.47, 59.41, 41.61) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (26.86, 29.37, 27.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.18, 0.94) - Axis 2: (-0.13, 0.97, -0.22) - Axis 3: (0.94, 0.19, 0.27) + Axis 1: (0.57, -0.74, 0.36) + Axis 2: (0.78, 0.35, -0.51) + Axis 3: (-0.25, -0.58, -0.78) Rotation applied: x=-22.9°, y=-19.7°, z=-16.7°. diff --git a/50K/text/rot_100.txt b/50K/text/rot_100.txt index 0d9d228e8d3fc7417cc9eadbdd85fef612f137d5..b9e80652467999086755cd89c54318611ff85b7e 100644 --- a/50K/text/rot_100.txt +++ b/50K/text/rot_100.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (47.73, -0.94, 77.13) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (25.80, 5.26, 40.30) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.82, -0.08) - Axis 2: (-0.82, 0.57, -0.01) - Axis 3: (-0.06, -0.06, 1.00) + Axis 1: (0.72, -0.50, -0.48) + Axis 2: (0.13, 0.78, -0.62) + Axis 3: (-0.68, -0.38, -0.63) Rotation applied: x=61.1°, y=-61.5°, z=154.5°. diff --git a/50K/text/rot_101.txt b/50K/text/rot_101.txt index 6c945c16606fef0e9cb7d39b8478ac40339259f8..99728627cb19aa1825f5a7b5a810a9364e179788 100644 --- a/50K/text/rot_101.txt +++ b/50K/text/rot_101.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (88.55, 19.60, -1.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (47.74, 5.68, 2.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.43, -0.76) - Axis 2: (-0.27, -0.90, -0.34) - Axis 3: (0.83, -0.04, -0.55) + Axis 1: (0.20, -0.82, -0.54) + Axis 2: (-0.33, -0.57, 0.75) + Axis 3: (0.92, -0.03, 0.38) Rotation applied: x=-14.5°, y=40.4°, z=-35.9°. diff --git a/50K/text/rot_102.txt b/50K/text/rot_102.txt index 8ed865237ede8d18b0537cb7f4963b7ae58bfd22..913afecf0dc77bc410011a504efd5c41fd2b529e 100644 --- a/50K/text/rot_102.txt +++ b/50K/text/rot_102.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (24.57, 86.33, -13.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (15.69, 43.96, -11.77) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.07, 0.61) - Axis 2: (-0.53, -0.43, -0.73) - Axis 3: (-0.31, 0.90, -0.31) + Axis 1: (0.58, -0.07, 0.81) + Axis 2: (0.54, -0.71, -0.45) + Axis 3: (-0.60, -0.70, 0.38) Rotation applied: x=122.0°, y=37.2°, z=130.9°. diff --git a/50K/text/rot_103.txt b/50K/text/rot_103.txt index e63d9a0b40b77085f0a92ee7265316126b6fbeff..0782ced7c7f6ba2365ad5e189cc40107324ef338 100644 --- a/50K/text/rot_103.txt +++ b/50K/text/rot_103.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-54.51, 4.02, -72.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-26.72, -3.02, -39.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, -0.60, -0.73) - Axis 2: (-0.11, -0.79, 0.60) - Axis 3: (0.94, 0.11, 0.32) + Axis 1: (0.54, 0.77, -0.34) + Axis 2: (-0.80, 0.59, 0.06) + Axis 3: (-0.24, -0.24, -0.94) Rotation applied: x=-155.3°, y=0.4°, z=-152.6°. diff --git a/50K/text/rot_104.txt b/50K/text/rot_104.txt index a9c93712ea25791903f12a7d719ec0cd5e8051ac..a4a62454d5c32d317648ca07718852bebf414e3b 100644 --- a/50K/text/rot_104.txt +++ b/50K/text/rot_104.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (73.82, 35.20, 39.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (35.83, 23.23, 22.22) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, -0.99, -0.10) - Axis 2: (0.80, 0.12, -0.58) - Axis 3: (0.59, -0.04, 0.81) + Axis 1: (0.41, 0.09, -0.91) + Axis 2: (0.73, -0.63, 0.27) + Axis 3: (-0.55, -0.77, -0.32) Rotation applied: x=-73.0°, y=-79.4°, z=-30.2°. diff --git a/50K/text/rot_105.txt b/50K/text/rot_105.txt index bc8be8a4181819d9091a31a422d7545f80f35fea..41227cb0891f5a4dafc8fae11f83645fa1e7cb62 100644 --- a/50K/text/rot_105.txt +++ b/50K/text/rot_105.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (34.67, -58.96, 59.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (23.62, -29.51, 29.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.24, 0.23) - Axis 2: (0.27, 0.96, 0.11) - Axis 3: (0.20, -0.16, 0.97) + Axis 1: (0.37, 0.74, 0.56) + Axis 2: (0.58, 0.28, -0.76) + Axis 3: (0.73, -0.61, 0.33) Rotation applied: x=105.1°, y=-65.3°, z=44.9°. diff --git a/50K/text/rot_106.txt b/50K/text/rot_106.txt index 57f682309a5e1c58612a9c1555803814468f8085..48aefc847161a57965e6e44ed0cd80f30ff9a9ea 100644 --- a/50K/text/rot_106.txt +++ b/50K/text/rot_106.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-0.49, 10.62, 90.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (0.45, -0.12, 48.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, 0.85, -0.47) - Axis 2: (-0.81, 0.43, 0.40) - Axis 3: (-0.54, -0.29, -0.79) + Axis 1: (0.96, -0.27, 0.06) + Axis 2: (0.23, 0.90, 0.36) + Axis 3: (-0.15, -0.33, 0.93) Rotation applied: x=38.6°, y=-31.3°, z=4.1°. diff --git a/50K/text/rot_107.txt b/50K/text/rot_107.txt index e52ac8dbd35ae9cd38edf5de52d7a21b7a3089ca..b8aa324bf5c89fd324d8d1b5ec826886d0af2e4d 100644 --- a/50K/text/rot_107.txt +++ b/50K/text/rot_107.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-85.65, 21.42, -20.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.17, 9.74, -16.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, -0.17, 0.98) - Axis 2: (-0.29, 0.94, 0.19) - Axis 3: (0.95, 0.30, -0.05) + Axis 1: (0.22, 0.96, 0.18) + Axis 2: (0.67, -0.02, -0.74) + Axis 3: (0.71, -0.28, 0.64) Rotation applied: x=150.7°, y=2.1°, z=-135.7°. diff --git a/50K/text/rot_108.txt b/50K/text/rot_108.txt index 9afaa0afdf51cd66345d100e224fce0cb3c12a60..4ee0fd667fb11ee041f0a65932276ceb126c55cf 100644 --- a/50K/text/rot_108.txt +++ b/50K/text/rot_108.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (81.90, -23.23, 31.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (40.72, -16.36, 19.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.49, 0.87) - Axis 2: (0.53, 0.72, 0.45) - Axis 3: (0.85, -0.49, -0.21) + Axis 1: (0.05, 0.89, 0.46) + Axis 2: (0.79, 0.25, -0.56) + Axis 3: (-0.61, 0.39, -0.69) Rotation applied: x=1.0°, y=23.4°, z=-56.3°. diff --git a/50K/text/rot_109.txt b/50K/text/rot_109.txt index 08bb373eef846a3532d59b8fc0ff7879cf1c0c85..1eeb1bf8e1939eca129393055e133a8e4ff5ba6b 100644 --- a/50K/text/rot_109.txt +++ b/50K/text/rot_109.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-34.20, 82.06, -18.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-13.78, 44.15, -13.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.60, 0.41) - Axis 2: (-0.09, 0.63, 0.77) - Axis 3: (-0.72, 0.50, -0.49) + Axis 1: (0.25, 0.28, 0.93) + Axis 2: (-0.96, 0.16, 0.21) + Axis 3: (0.09, 0.95, -0.31) Rotation applied: x=113.4°, y=51.6°, z=166.0°. diff --git a/50K/text/rot_11.txt b/50K/text/rot_11.txt index 36f56f1871a4303f574a343a54d8b670f0e81a7a..a42efa007596947e38d377b05f9fbaf595047026 100644 --- a/50K/text/rot_11.txt +++ b/50K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-76.74, -41.03, 25.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-40.70, -18.20, 18.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.12, 0.98) - Axis 2: (-0.04, 0.99, -0.13) - Axis 3: (0.98, 0.06, 0.16) + Axis 1: (0.53, -0.84, 0.16) + Axis 2: (0.53, 0.47, 0.71) + Axis 3: (0.66, 0.29, -0.69) Rotation applied: x=-15.7°, y=12.1°, z=156.1°. diff --git a/50K/text/rot_110.txt b/50K/text/rot_110.txt index d70d6df382709387d9ea2b1951715af22ca9fd1f..ec301b783582bfd25db5d15cbfdd08c5a60ddef9 100644 --- a/50K/text/rot_110.txt +++ b/50K/text/rot_110.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-71.86, 15.58, 53.11) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-36.00, 4.15, 31.68) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, -0.78, 0.60) - Axis 2: (0.90, 0.11, 0.42) - Axis 3: (-0.39, 0.62, 0.68) + Axis 1: (0.58, 0.37, 0.72) + Axis 2: (0.46, -0.89, 0.09) + Axis 3: (-0.67, -0.28, 0.69) Rotation applied: x=-24.0°, y=-52.6°, z=84.0°. diff --git a/50K/text/rot_111.txt b/50K/text/rot_111.txt index d1e1d44a000e3f306cc4178982edfc4fba0383dc..1130cd1e721e77563509fb24a54111809e41aa1f 100644 --- a/50K/text/rot_111.txt +++ b/50K/text/rot_111.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (62.98, 55.14, 34.94) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.27, 26.32, 15.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.40, 0.07) - Axis 2: (0.08, 0.02, 1.00) - Axis 3: (0.40, 0.92, -0.05) + Axis 1: (-0.16, -0.42, 0.89) + Axis 2: (-0.30, 0.88, 0.36) + Axis 3: (0.94, 0.21, 0.27) Rotation applied: x=76.4°, y=29.8°, z=68.8°. diff --git a/50K/text/rot_112.txt b/50K/text/rot_112.txt index 260122d35f32d8642552a4a4be0604182bf497b9..0dc16eb42b900463434e23630ef71d5cb1ba796e 100644 --- a/50K/text/rot_112.txt +++ b/50K/text/rot_112.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (40.15, -33.50, -74.12) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (21.66, -22.80, -36.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.82, -0.21) - Axis 2: (0.83, 0.46, -0.31) - Axis 3: (0.15, 0.34, 0.93) + Axis 1: (0.78, 0.60, 0.18) + Axis 2: (-0.17, 0.47, -0.87) + Axis 3: (0.61, -0.65, -0.46) Rotation applied: x=-91.4°, y=43.1°, z=-135.3°. diff --git a/50K/text/rot_113.txt b/50K/text/rot_113.txt index cc8f46ba06a6a58dba4f59607b3d164a4d2ea78f..0f16f5e77bb6c7461f8c879550ba42fee11b853a 100644 --- a/50K/text/rot_113.txt +++ b/50K/text/rot_113.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (67.74, 49.61, -34.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (32.18, 28.00, -22.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, -0.22, 0.96) - Axis 2: (0.83, -0.49, -0.25) - Axis 3: (-0.53, -0.84, -0.10) + Axis 1: (0.47, -0.85, -0.23) + Axis 2: (0.75, 0.25, 0.61) + Axis 3: (0.46, 0.47, -0.75) Rotation applied: x=172.2°, y=-12.3°, z=84.8°. diff --git a/50K/text/rot_114.txt b/50K/text/rot_114.txt index 9a78e24eee3969d8972dcd412c037b5c904fecae..39d350da335e56b60893c526453f435c6df13476 100644 --- a/50K/text/rot_114.txt +++ b/50K/text/rot_114.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (47.76, -16.96, 75.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (20.24, -10.02, 42.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, 0.09, 0.82) - Axis 2: (0.59, 0.73, 0.33) - Axis 3: (0.57, -0.67, 0.47) + Axis 1: (-0.26, -0.97, -0.03) + Axis 2: (-0.96, 0.25, 0.11) + Axis 3: (0.10, -0.05, 0.99) Rotation applied: x=13.6°, y=-15.3°, z=-75.7°. diff --git a/50K/text/rot_115.txt b/50K/text/rot_115.txt index 225d5fa529c8844f9c0c7013addee90265e0f500..76f77fdf33221599dba7f595d3ca86d88b1f3be4 100644 --- a/50K/text/rot_115.txt +++ b/50K/text/rot_115.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-52.09, -0.01, 74.26) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-23.31, -2.86, 42.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.72, -0.64) - Axis 2: (0.90, 0.42, 0.09) - Axis 3: (-0.33, 0.55, 0.77) + Axis 1: (0.64, 0.61, 0.47) + Axis 2: (0.72, -0.70, -0.06) + Axis 3: (-0.29, -0.38, 0.88) Rotation applied: x=5.0°, y=-45.8°, z=80.2°. diff --git a/50K/text/rot_116.txt b/50K/text/rot_116.txt index 274a8c02dc9c8e64f1e26519a5ad6cb8c8324071..cd1a6819df8315ae156ca4e16eb57ccf75846921 100644 --- a/50K/text/rot_116.txt +++ b/50K/text/rot_116.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-37.32, -82.55, 4.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-24.91, -41.16, 1.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.05, 0.22) - Axis 2: (0.16, -0.52, 0.84) - Axis 3: (0.16, 0.85, 0.50) + Axis 1: (0.26, -0.04, 0.97) + Axis 2: (-0.59, 0.79, 0.19) + Axis 3: (0.77, 0.62, -0.18) Rotation applied: x=49.0°, y=55.9°, z=-112.1°. diff --git a/50K/text/rot_117.txt b/50K/text/rot_117.txt index b47179335ca52966608fa84905101547dcd602ae..2a4c4b8839ba87dea0291bd0c24a025189d42d78 100644 --- a/50K/text/rot_117.txt +++ b/50K/text/rot_117.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-18.71, 77.90, 42.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-14.49, 41.79, 19.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.59, -0.56) - Axis 2: (0.72, 0.70, -0.01) - Axis 3: (-0.39, 0.40, 0.83) + Axis 1: (0.84, 0.39, -0.39) + Axis 2: (0.37, 0.13, 0.92) + Axis 3: (0.40, -0.91, -0.04) Rotation applied: x=127.9°, y=-47.8°, z=176.8°. diff --git a/50K/text/rot_118.txt b/50K/text/rot_118.txt index 48edd9e6e7f8846c521220229dcaaf4262fd6152..5830c9227336e90486e9fc647829d15d2a3cddc9 100644 --- a/50K/text/rot_118.txt +++ b/50K/text/rot_118.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (70.09, -23.79, 52.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.20, -7.23, 26.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.60, 0.15) - Axis 2: (-0.54, 0.79, 0.30) - Axis 3: (0.30, -0.15, 0.94) + Axis 1: (-0.29, 0.63, 0.72) + Axis 2: (0.13, 0.77, -0.63) + Axis 3: (0.95, 0.09, 0.31) Rotation applied: x=114.0°, y=-77.1°, z=85.6°. diff --git a/50K/text/rot_119.txt b/50K/text/rot_119.txt index 920cbea2e0c8a0d48d7c1b14042836648eba9f15..10255598f4039160dbb5c765df9007422bf7f819 100644 --- a/50K/text/rot_119.txt +++ b/50K/text/rot_119.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (47.67, 66.92, -38.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (29.49, 31.58, -21.21) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.20, 0.00) - Axis 2: (0.17, 0.81, 0.56) - Axis 3: (-0.11, -0.55, 0.83) + Axis 1: (0.06, 0.44, 0.89) + Axis 2: (-0.51, 0.78, -0.36) + Axis 3: (0.86, 0.43, -0.27) Rotation applied: x=74.7°, y=83.1°, z=81.1°. diff --git a/50K/text/rot_12.txt b/50K/text/rot_12.txt index 82c6c0cb9fc9af4f61d1c51ef8b9a5dc1e1506fb..a75bf6444035ea2a014b02980f2044fc9cf2f5a4 100644 --- a/50K/text/rot_12.txt +++ b/50K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-24.16, 34.67, 80.26) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-12.80, 12.93, 44.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.69, 0.58) - Axis 2: (-0.84, 0.54, 0.02) - Axis 3: (0.33, 0.48, 0.81) + Axis 1: (-0.88, 0.26, -0.40) + Axis 2: (0.21, 0.96, 0.17) + Axis 3: (0.43, 0.06, -0.90) Rotation applied: x=15.6°, y=-45.3°, z=15.0°. diff --git a/50K/text/rot_120.txt b/50K/text/rot_120.txt index bd9dc386d4086d0dcaa3a54724ad19f54dd5d1ce..d998b8d77ce231ea0c004f9d024e2699dd2a31b9 100644 --- a/50K/text/rot_120.txt +++ b/50K/text/rot_120.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-53.42, 65.81, 32.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-32.83, 31.60, 15.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.05, -0.40) - Axis 2: (-0.12, -0.91, 0.39) - Axis 3: (-0.38, 0.41, 0.83) + Axis 1: (-0.33, -0.59, 0.73) + Axis 2: (0.39, 0.62, 0.68) + Axis 3: (0.86, -0.51, -0.03) Rotation applied: x=157.4°, y=-66.9°, z=-172.2°. diff --git a/50K/text/rot_121.txt b/50K/text/rot_121.txt index dfda8a257a44ac04df24db5553cb942739a62a36..bcebc6ee26a7192d5144a51c4ba699f15ab00686 100644 --- a/50K/text/rot_121.txt +++ b/50K/text/rot_121.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-29.55, 61.61, -59.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-12.29, 36.50, -28.87) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.93, -0.35) - Axis 2: (-0.99, 0.14, -0.04) - Axis 3: (-0.09, -0.34, 0.94) + Axis 1: (-0.91, -0.08, 0.41) + Axis 2: (0.36, 0.33, 0.87) + Axis 3: (-0.20, 0.94, -0.28) Rotation applied: x=-71.9°, y=54.5°, z=23.4°. diff --git a/50K/text/rot_122.txt b/50K/text/rot_122.txt index cdf84e280bc7cbcc1dd790044dae1e4dbc7c437d..76c70aeaf2e28a593f476e047d374982b7c377fe 100644 --- a/50K/text/rot_122.txt +++ b/50K/text/rot_122.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (29.81, 65.00, -55.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (11.19, 33.28, -32.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, -0.11, -0.92) - Axis 2: (-0.92, 0.11, 0.36) - Axis 3: (-0.06, -0.99, 0.14) + Axis 1: (-0.79, 0.58, 0.21) + Axis 2: (0.61, 0.69, 0.38) + Axis 3: (-0.07, -0.43, 0.90) Rotation applied: x=-175.2°, y=-2.5°, z=111.5°. diff --git a/50K/text/rot_123.txt b/50K/text/rot_123.txt index fc6aefbd9ed7126ddb04cb2083d54a4926be501f..16729318491c766b29ccc341d06d7693777599ab 100644 --- a/50K/text/rot_123.txt +++ b/50K/text/rot_123.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (16.25, 48.55, 74.88) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (4.53, 22.54, 42.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.04, 0.63) - Axis 2: (0.11, -0.99, 0.07) - Axis 3: (0.63, 0.13, 0.77) + Axis 1: (-0.37, 0.80, -0.47) + Axis 2: (0.89, 0.46, 0.07) + Axis 3: (0.27, -0.39, -0.88) Rotation applied: x=6.0°, y=-45.7°, z=-29.1°. diff --git a/50K/text/rot_124.txt b/50K/text/rot_124.txt index 4c30b03c696fbfdcac23c67954b6b1c9b5d92815..21dc1b5f8f160a1ceeeeb893bee577b8ecab3ca4 100644 --- a/50K/text/rot_124.txt +++ b/50K/text/rot_124.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-89.40, 7.81, -13.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-46.11, 7.04, -11.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.76, 0.62) - Axis 2: (-0.52, 0.45, 0.73) - Axis 3: (0.83, 0.48, 0.30) + Axis 1: (-0.04, 0.59, 0.80) + Axis 2: (0.60, 0.66, -0.46) + Axis 3: (0.80, -0.46, 0.38) Rotation applied: x=122.6°, y=36.7°, z=-127.9°. diff --git a/50K/text/rot_125.txt b/50K/text/rot_125.txt index 42528b3e06164b5b624ab3a4c3774c120c014185..c25554b7acb4d9823dda96dbd20189649c1d1258 100644 --- a/50K/text/rot_125.txt +++ b/50K/text/rot_125.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-73.62, 48.29, -21.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-42.11, 20.78, -10.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.59, -0.27) - Axis 2: (0.01, -0.42, 0.91) - Axis 3: (-0.65, 0.68, 0.32) + Axis 1: (0.34, 0.06, -0.94) + Axis 2: (-0.06, -1.00, -0.08) + Axis 3: (0.94, -0.08, 0.34) Rotation applied: x=-130.4°, y=-44.8°, z=143.9°. diff --git a/50K/text/rot_126.txt b/50K/text/rot_126.txt index 91677d632ad81e132eaac7733dc5ae36fda830a6..73ed1d1595dc879a9e6a427fd4f3970be1cc8007 100644 --- a/50K/text/rot_126.txt +++ b/50K/text/rot_126.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-3.42, -13.98, -89.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (3.91, -8.38, -47.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.12, 0.42) - Axis 2: (-0.36, 0.75, -0.56) - Axis 3: (0.25, 0.65, 0.72) + Axis 1: (-0.22, 0.97, -0.12) + Axis 2: (0.88, 0.25, 0.40) + Axis 3: (0.41, -0.02, -0.91) Rotation applied: x=-135.4°, y=22.2°, z=-93.9°. diff --git a/50K/text/rot_127.txt b/50K/text/rot_127.txt index 61e7f9c263182932a7da01e8f19f314da64bcabb..09e8ede2a8da079cbbfc510dc479cac23a187b49 100644 --- a/50K/text/rot_127.txt +++ b/50K/text/rot_127.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (16.87, -0.04, 89.13) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (4.65, 3.86, 47.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.83, 0.44) - Axis 2: (0.93, 0.24, 0.28) - Axis 3: (-0.13, -0.50, 0.85) + Axis 1: (-0.88, -0.43, 0.19) + Axis 2: (-0.47, 0.80, -0.38) + Axis 3: (-0.01, 0.43, 0.90) Rotation applied: x=37.4°, y=-39.0°, z=-133.7°. diff --git a/50K/text/rot_128.txt b/50K/text/rot_128.txt index 34877a25a761ce35bfa1a5e234fecf13eda43cf2..f3c0b6a94a686dd2d9cb6b5ffebf92c13ba592e7 100644 --- a/50K/text/rot_128.txt +++ b/50K/text/rot_128.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-70.65, -50.26, -26.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-36.69, -29.74, -9.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.00, -0.90, 0.44) - Axis 2: (-0.08, 0.44, 0.89) - Axis 3: (1.00, 0.04, 0.07) + Axis 1: (0.55, -0.33, -0.76) + Axis 2: (0.64, -0.41, 0.65) + Axis 3: (0.53, 0.85, 0.01) Rotation applied: x=-79.9°, y=-20.4°, z=169.3°. diff --git a/50K/text/rot_129.txt b/50K/text/rot_129.txt index 07e0b1c000c74709e4b205aa1844fe9b800a6397..c97e711f3dd2100de0f9aa96b912c809d02c812a 100644 --- a/50K/text/rot_129.txt +++ b/50K/text/rot_129.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (48.74, 39.69, -65.40) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (20.92, 21.34, -37.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.08, -0.89) - Axis 2: (0.78, -0.52, -0.35) - Axis 3: (0.43, 0.85, -0.29) + Axis 1: (-0.49, 0.86, 0.13) + Axis 2: (0.86, 0.44, 0.26) + Axis 3: (-0.17, -0.24, 0.96) Rotation applied: x=-171.4°, y=5.4°, z=88.4°. diff --git a/50K/text/rot_13.txt b/50K/text/rot_13.txt index eea7ee89f25d825b44b17826c1cc9f0b133634db..e76ee58ab5fb716b30a7d6dac1874c057871913e 100644 --- a/50K/text/rot_13.txt +++ b/50K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-66.82, 52.80, 31.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-31.38, 32.06, 17.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.73, 0.59) - Axis 2: (0.53, 0.36, -0.77) - Axis 3: (0.77, -0.58, 0.26) + Axis 1: (-0.10, -0.63, 0.77) + Axis 2: (0.93, 0.21, 0.29) + Axis 3: (-0.35, 0.75, 0.56) Rotation applied: x=25.7°, y=35.9°, z=122.9°. diff --git a/50K/text/rot_130.txt b/50K/text/rot_130.txt index 926b24d3d613e2764eeee7b167b1016907733761..bb3e2e21e2a7cd2bef57c944233fb2ed7a7139af 100644 --- a/50K/text/rot_130.txt +++ b/50K/text/rot_130.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-38.45, -57.38, -58.80) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-16.35, -34.28, -29.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.73, 0.27) - Axis 2: (0.06, -0.30, 0.95) - Axis 3: (0.77, 0.62, 0.15) + Axis 1: (-0.31, -0.59, 0.74) + Axis 2: (-0.95, 0.17, -0.26) + Axis 3: (-0.03, 0.79, 0.62) Rotation applied: x=-124.5°, y=-17.6°, z=-134.1°. diff --git a/50K/text/rot_131.txt b/50K/text/rot_131.txt index c73063c9b6f9c24ccb2275242b2f122730e0be7e..2fb28329ad14bc471d3937fa3d8b30bcc2cfecd5 100644 --- a/50K/text/rot_131.txt +++ b/50K/text/rot_131.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (70.39, -55.52, 13.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (33.44, -33.48, 8.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.76, 0.61) - Axis 2: (0.69, 0.30, 0.66) - Axis 3: (0.68, -0.58, -0.45) + Axis 1: (-0.28, -0.58, -0.77) + Axis 2: (0.86, 0.21, -0.47) + Axis 3: (0.44, -0.79, 0.44) Rotation applied: x=14.0°, y=44.4°, z=-65.9°. diff --git a/50K/text/rot_132.txt b/50K/text/rot_132.txt index b72e97d85404c145b89cdb77338470c9a1eb1c1d..3620b1d378b6edb237826eb142da34566eed160d 100644 --- a/50K/text/rot_132.txt +++ b/50K/text/rot_132.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (63.81, -52.38, -37.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (29.51, -31.19, -21.77) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.93, -0.16) - Axis 2: (0.70, -0.37, 0.61) - Axis 3: (0.63, -0.09, -0.77) + Axis 1: (-0.31, 0.24, -0.92) + Axis 2: (0.89, 0.42, -0.20) + Axis 3: (0.34, -0.88, -0.34) Rotation applied: x=113.0°, y=75.2°, z=20.2°. diff --git a/50K/text/rot_133.txt b/50K/text/rot_133.txt index 14dc0add88fee94fa0c92598174731e43ec5e2ee..2be244c0ff6d521f94bced3a28a656aa28161f63 100644 --- a/50K/text/rot_133.txt +++ b/50K/text/rot_133.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-84.06, 22.20, 25.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-46.33, 6.90, 11.08) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.46, -0.56) - Axis 2: (0.34, -0.89, 0.31) - Axis 3: (-0.64, 0.02, 0.77) + Axis 1: (-0.04, -0.78, 0.62) + Axis 2: (-0.10, 0.62, 0.78) + Axis 3: (0.99, 0.03, 0.10) Rotation applied: x=153.6°, y=-55.6°, z=-136.3°. diff --git a/50K/text/rot_134.txt b/50K/text/rot_134.txt index 4436e37dd4759bf5bf76f6eafb00bf8b6060b3b0..d3ced45a0309f83e576f7ae6a603953039ef2825 100644 --- a/50K/text/rot_134.txt +++ b/50K/text/rot_134.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-11.53, 22.98, 86.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-0.33, 11.92, 46.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.26, -0.55) - Axis 2: (0.58, 0.60, -0.55) - Axis 3: (-0.19, 0.76, 0.63) + Axis 1: (0.44, 0.88, -0.15) + Axis 2: (-0.85, 0.47, 0.25) + Axis 3: (-0.29, -0.02, -0.96) Rotation applied: x=36.2°, y=-17.6°, z=84.4°. diff --git a/50K/text/rot_135.txt b/50K/text/rot_135.txt index b7cd5fd6a16f5d0d14819e2df9c4f419ff1debc2..3e015001aec3505756306f1e9e9ffca1168f350f 100644 --- a/50K/text/rot_135.txt +++ b/50K/text/rot_135.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-79.97, 39.50, 16.49) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-40.73, 21.31, 14.30) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.07, 0.97) - Axis 2: (-0.82, -0.52, -0.24) - Axis 3: (-0.52, 0.85, -0.07) + Axis 1: (-0.45, -0.87, -0.21) + Axis 2: (0.47, -0.43, 0.77) + Axis 3: (0.76, -0.24, -0.60) Rotation applied: x=-32.7°, y=-2.4°, z=95.0°. diff --git a/50K/text/rot_136.txt b/50K/text/rot_136.txt index 1f478ac5dab8ab3cfbed95105af2891ba80335fd..987fdd001253903e31d4099a51356524de4f2ba7 100644 --- a/50K/text/rot_136.txt +++ b/50K/text/rot_136.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (21.75, 82.41, 31.04) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (15.56, 43.87, 12.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.26, 0.28) - Axis 2: (0.27, 0.06, 0.96) - Axis 3: (-0.27, 0.96, 0.02) + Axis 1: (0.33, -0.43, 0.84) + Axis 2: (0.69, -0.49, -0.53) + Axis 3: (0.64, 0.76, 0.13) Rotation applied: x=89.8°, y=25.1°, z=113.9°. diff --git a/50K/text/rot_137.txt b/50K/text/rot_137.txt index 844812bae687d97999bbd83a6f5ecbab33d860b0..2fce81144a6babc083028c295a4493b3a9103a69 100644 --- a/50K/text/rot_137.txt +++ b/50K/text/rot_137.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-7.49, -22.73, -87.49) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-1.30, -7.04, -47.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.80, 0.59) - Axis 2: (0.92, 0.17, 0.34) - Axis 3: (-0.38, 0.57, 0.73) + Axis 1: (-0.99, 0.10, 0.08) + Axis 2: (-0.12, -0.97, -0.22) + Axis 3: (0.06, -0.23, 0.97) Rotation applied: x=-151.2°, y=29.3°, z=-29.8°. diff --git a/50K/text/rot_138.txt b/50K/text/rot_138.txt index 8eefed5407564012e034895ddafdfccece1e7548..7a0934b7917deb1e06e51831f4a3b1920984b1b5 100644 --- a/50K/text/rot_138.txt +++ b/50K/text/rot_138.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-71.13, -17.42, 53.53) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.47, -14.55, 29.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, -0.98, 0.09) - Axis 2: (0.91, -0.11, 0.41) - Axis 3: (-0.39, 0.14, 0.91) + Axis 1: (0.59, -0.06, 0.80) + Axis 2: (0.47, -0.78, -0.41) + Axis 3: (-0.65, -0.62, 0.43) Rotation applied: x=12.6°, y=-84.0°, z=49.9°. diff --git a/50K/text/rot_139.txt b/50K/text/rot_139.txt index e4b87c7a488ff76753e03b30b9efb76cd6ede448..f587f488e7bf37c980c7f0047a05740286d725eb 100644 --- a/50K/text/rot_139.txt +++ b/50K/text/rot_139.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-83.92, -25.31, -23.34) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-43.29, -18.55, -9.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -1.00, -0.03) - Axis 2: (0.23, -0.05, 0.97) - Axis 3: (0.97, -0.07, -0.23) + Axis 1: (-0.28, -0.05, 0.96) + Axis 2: (-0.67, 0.72, -0.16) + Axis 3: (0.69, 0.69, 0.23) Rotation applied: x=-110.4°, y=-40.7°, z=176.4°. diff --git a/50K/text/rot_14.txt b/50K/text/rot_14.txt index 3e4ae5401ac620e19c89a87d3d51b5dc1dcb6ccd..a1aa2c64dfcd30fd62b19d677d08fdce25087236 100644 --- a/50K/text/rot_14.txt +++ b/50K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (67.99, 19.22, 56.88) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (32.53, 8.48, 34.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.14, 0.93) - Axis 2: (0.35, 0.94, -0.02) - Axis 3: (0.88, -0.32, 0.36) + Axis 1: (-0.11, 0.97, -0.23) + Axis 2: (0.93, 0.02, -0.38) + Axis 3: (-0.36, -0.26, -0.90) Rotation applied: x=-9.1°, y=-19.1°, z=-49.1°. diff --git a/50K/text/rot_140.txt b/50K/text/rot_140.txt index c0635ff3c5de7e1ed03d3d24ed164fe56be726e1..abb183689ca25dd0ca5f85d021c43d48abd2f6f7 100644 --- a/50K/text/rot_140.txt +++ b/50K/text/rot_140.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-48.53, 67.99, -35.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.54, 38.51, -13.48) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.52, 0.71) - Axis 2: (0.88, 0.24, 0.41) - Axis 3: (-0.04, -0.82, 0.57) + Axis 1: (0.77, 0.63, 0.10) + Axis 2: (-0.03, -0.12, 0.99) + Axis 3: (-0.64, 0.76, 0.08) Rotation applied: x=-59.5°, y=18.9°, z=62.3°. diff --git a/50K/text/rot_141.txt b/50K/text/rot_141.txt index 8cc62a422a6a08fd873f612800e7aa0e9e838448..ab93980993beba19f2fe9949fa4dfc53e7b78cb7 100644 --- a/50K/text/rot_141.txt +++ b/50K/text/rot_141.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-57.96, 60.05, -35.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-34.79, 27.71, -18.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.45, -0.41) - Axis 2: (-0.24, -0.38, 0.89) - Axis 3: (-0.56, 0.81, 0.19) + Axis 1: (0.51, -0.05, -0.86) + Axis 2: (-0.23, -0.97, -0.08) + Axis 3: (0.83, -0.24, 0.51) Rotation applied: x=-137.9°, y=-35.6°, z=138.0°. diff --git a/50K/text/rot_142.txt b/50K/text/rot_142.txt index 8b2e45dcb6112034a4387caa9eca20a4bccac5e5..6f0996395426a5ba9cf93c18649b636380d7218a 100644 --- a/50K/text/rot_142.txt +++ b/50K/text/rot_142.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (53.83, -71.72, -13.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (31.40, -36.40, -2.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.11, -0.47) - Axis 2: (-0.48, 0.04, 0.88) - Axis 3: (0.07, -0.99, 0.09) + Axis 1: (-0.34, -0.45, 0.83) + Axis 2: (0.36, 0.75, 0.55) + Axis 3: (0.87, -0.49, 0.10) Rotation applied: x=-75.7°, y=-28.6°, z=-100.2°. diff --git a/50K/text/rot_143.txt b/50K/text/rot_143.txt index 1c9478e0af9a71d7cf01094c52b8fdccc811bd20..a36459f821355f68e22a4a83eff731caa97b0551 100644 --- a/50K/text/rot_143.txt +++ b/50K/text/rot_143.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-37.99, 25.47, -78.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-17.26, 9.11, -44.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, -0.34, -0.78) - Axis 2: (-0.17, -0.94, 0.30) - Axis 3: (0.84, 0.02, 0.55) + Axis 1: (-0.54, -0.84, -0.04) + Axis 2: (-0.84, 0.54, 0.05) + Axis 3: (0.02, -0.06, 1.00) Rotation applied: x=-165.1°, y=20.2°, z=-151.5°. diff --git a/50K/text/rot_144.txt b/50K/text/rot_144.txt index 7ff13e66e7b8b37e44207a66b3c99706b9531337..14952a465567ea727b65619303ec76545acf0e0e 100644 --- a/50K/text/rot_144.txt +++ b/50K/text/rot_144.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (65.80, 61.46, -11.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (31.11, 35.59, -9.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, -0.57, 0.81) - Axis 2: (0.86, -0.33, -0.40) - Axis 3: (-0.49, -0.76, -0.43) + Axis 1: (-0.51, 0.68, 0.53) + Axis 2: (-0.73, -0.02, -0.68) + Axis 3: (0.45, 0.74, -0.51) Rotation applied: x=173.0°, y=-34.9°, z=86.9°. diff --git a/50K/text/rot_145.txt b/50K/text/rot_145.txt index fb6f8f493646278b72c7f4e25724fee8a955713b..099aca68c1b6de213bcf679bde01b1fba3d92f42 100644 --- a/50K/text/rot_145.txt +++ b/50K/text/rot_145.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-28.84, -72.34, 46.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-20.69, -36.66, 23.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.11, 0.29) - Axis 2: (0.29, -0.06, 0.96) - Axis 3: (-0.12, -0.99, -0.03) + Axis 1: (0.35, 0.43, 0.83) + Axis 2: (-0.64, 0.76, -0.12) + Axis 3: (0.68, 0.49, -0.54) Rotation applied: x=52.7°, y=27.6°, z=-105.4°. diff --git a/50K/text/rot_146.txt b/50K/text/rot_146.txt index 5547bf0a00c0adf8b70cb7ce7424489310d2f554..69af697ccff31f391dc7a434e8e090312535666f 100644 --- a/50K/text/rot_146.txt +++ b/50K/text/rot_146.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (66.70, 18.50, 58.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.80, 12.94, 26.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.28, 0.47) - Axis 2: (-0.49, 0.78, -0.39) - Axis 3: (0.26, 0.55, 0.79) + Axis 1: (0.26, -0.96, -0.03) + Axis 2: (-0.20, -0.09, 0.98) + Axis 3: (0.94, 0.25, 0.22) Rotation applied: x=105.5°, y=-31.8°, z=89.6°. diff --git a/50K/text/rot_147.txt b/50K/text/rot_147.txt index 3f5caf82b7d03eac6532f25c0d663b644bd652bd..421427e2496adf7890a35aa05c6fab8f93de9e42 100644 --- a/50K/text/rot_147.txt +++ b/50K/text/rot_147.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-48.55, -3.58, -76.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-27.55, -7.13, -38.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, 0.94, 0.24) - Axis 2: (0.51, 0.09, -0.86) - Axis 3: (0.83, -0.32, 0.46) + Axis 1: (-0.86, 0.04, 0.51) + Axis 2: (0.23, -0.87, 0.44) + Axis 3: (0.46, 0.50, 0.73) Rotation applied: x=-122.1°, y=0.6°, z=165.8°. diff --git a/50K/text/rot_148.txt b/50K/text/rot_148.txt index 5c7d188fe62d201bd4fc8945e5f83cb1c8993d8b..08c508bfc3daee2a3ed68576a6fe39df3b4fc9fa 100644 --- a/50K/text/rot_148.txt +++ b/50K/text/rot_148.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (83.82, 29.23, -18.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (45.46, 15.28, -4.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, 0.42, 0.80) - Axis 2: (0.07, 0.87, -0.49) - Axis 3: (0.90, -0.27, -0.34) + Axis 1: (0.39, -0.87, 0.29) + Axis 2: (-0.35, 0.15, 0.93) + Axis 3: (0.85, 0.46, 0.24) Rotation applied: x=-54.6°, y=4.8°, z=-39.8°. diff --git a/50K/text/rot_149.txt b/50K/text/rot_149.txt index 4ad94922660c57e0331e39885c549300740619ce..b3dc39886ddf864d9c9eb153aa77549758e8320e 100644 --- a/50K/text/rot_149.txt +++ b/50K/text/rot_149.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-16.54, 84.71, -27.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-9.71, 46.24, -9.21) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.51, 0.67) - Axis 2: (0.73, -0.12, 0.67) - Axis 3: (-0.42, -0.85, 0.31) + Axis 1: (0.82, 0.34, 0.46) + Axis 2: (-0.38, -0.28, 0.88) + Axis 3: (0.43, -0.90, -0.10) Rotation applied: x=-65.8°, y=-1.8°, z=44.8°. diff --git a/50K/text/rot_15.txt b/50K/text/rot_15.txt index 3162ae70dce9a7ff1c1dd3d84d7d0ea7b1b3c64e..74e5fede5807492146304280d88dd6689c4286fd 100644 --- a/50K/text/rot_15.txt +++ b/50K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-60.46, -53.81, -40.95) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.30, -23.77, -22.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.42, -0.01) - Axis 2: (0.35, 0.77, -0.54) - Axis 3: (0.22, 0.49, 0.84) + Axis 1: (-0.17, -0.44, 0.88) + Axis 2: (-0.33, 0.87, 0.37) + Axis 3: (0.93, 0.23, 0.29) Rotation applied: x=80.4°, y=84.8°, z=-106.0°. diff --git a/50K/text/rot_150.txt b/50K/text/rot_150.txt index e28f1ca4c8f2a3007c20d4b6bd6808230e0da681..99759e5346ab5eeabe557a5092aa0b26094f4284 100644 --- a/50K/text/rot_150.txt +++ b/50K/text/rot_150.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-62.54, -21.20, -62.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-34.08, -5.54, -33.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.75, -0.13) - Axis 2: (0.74, 0.60, -0.30) - Axis 3: (0.14, 0.29, 0.95) + Axis 1: (0.55, 0.41, -0.73) + Axis 2: (0.07, -0.89, -0.45) + Axis 3: (0.83, -0.19, 0.52) Rotation applied: x=-145.9°, y=77.6°, z=4.2°. diff --git a/50K/text/rot_151.txt b/50K/text/rot_151.txt index 0ad1054fcac3504679d034d533f675296331b354..6e94eb4a43bd859424f7d7ade8aea014243e1143 100644 --- a/50K/text/rot_151.txt +++ b/50K/text/rot_151.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-37.17, -82.65, -3.79) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-14.64, -45.67, -4.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.59, 0.65) - Axis 2: (0.84, 0.09, 0.54) - Axis 3: (-0.26, -0.80, 0.54) + Axis 1: (-0.62, 0.34, -0.71) + Axis 2: (0.78, 0.18, -0.60) + Axis 3: (0.07, 0.92, 0.38) Rotation applied: x=-178.2°, y=-46.6°, z=-77.3°. diff --git a/50K/text/rot_152.txt b/50K/text/rot_152.txt index a70ff8c9b7ade8005eb575624b61a6758357cb34..8a3e0946c332a8fce483ba877c8c77bfca0c0a88 100644 --- a/50K/text/rot_152.txt +++ b/50K/text/rot_152.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (43.50, -11.03, -78.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (26.78, -9.26, -38.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.29, -0.14) - Axis 2: (0.33, 0.83, -0.45) - Axis 3: (0.01, 0.47, 0.88) + Axis 1: (-0.26, -0.97, -0.03) + Axis 2: (0.52, -0.17, 0.84) + Axis 3: (0.82, -0.20, -0.54) Rotation applied: x=-98.3°, y=35.2°, z=-101.8°. diff --git a/50K/text/rot_153.txt b/50K/text/rot_153.txt index 2415d396ce2e6cb46d6d7c3cbfbeab597d84da30..1a6f07b991ed6db81984f121aba72115426b538a 100644 --- a/50K/text/rot_153.txt +++ b/50K/text/rot_153.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (73.96, 46.45, -24.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (35.83, 27.40, -16.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.39, 0.91) - Axis 2: (-0.78, 0.54, 0.32) - Axis 3: (0.61, 0.75, 0.25) + Axis 1: (0.38, -0.85, -0.37) + Axis 2: (0.75, 0.06, 0.66) + Axis 3: (-0.54, -0.53, 0.66) Rotation applied: x=172.2°, y=-22.0°, z=78.2°. diff --git a/50K/text/rot_154.txt b/50K/text/rot_154.txt index 493dc5a98cc5638fd47cb9f02ecc592506dd3e60..76adcd852682d91cd00e9a30cb18be95c5c1fe12 100644 --- a/50K/text/rot_154.txt +++ b/50K/text/rot_154.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-21.11, 87.61, -10.37) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-6.67, 47.63, -2.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, -0.56, -0.74) - Axis 2: (-0.92, 0.27, 0.27) - Axis 3: (-0.05, -0.78, 0.62) + Axis 1: (-0.84, -0.17, 0.51) + Axis 2: (-0.54, 0.25, -0.80) + Axis 3: (-0.00, 0.95, 0.30) Rotation applied: x=-21.4°, y=42.7°, z=50.7°. diff --git a/50K/text/rot_155.txt b/50K/text/rot_155.txt index 29a4286255927b3e8ba9b2cf10c7e9a73032af52..b14814cd364b91fc75db3f19c05274f25ee2d35d 100644 --- a/50K/text/rot_155.txt +++ b/50K/text/rot_155.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (72.76, 26.30, 47.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (40.22, 16.87, 20.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.29, 0.60) - Axis 2: (-0.58, 0.73, -0.37) - Axis 3: (0.33, 0.63, 0.71) + Axis 1: (-0.32, 0.95, 0.00) + Axis 2: (0.06, 0.02, -1.00) + Axis 3: (0.95, 0.31, 0.07) Rotation applied: x=114.6°, y=-27.5°, z=88.4°. diff --git a/50K/text/rot_156.txt b/50K/text/rot_156.txt index 10612f1dc2592102d50f6ca046721bdade59c9c8..56866f52cdc7b53d265be9d8be9573ffe1316fa0 100644 --- a/50K/text/rot_156.txt +++ b/50K/text/rot_156.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-23.67, 54.55, 68.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-15.67, 24.47, 38.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.31, 0.44) - Axis 2: (-0.45, 0.86, -0.24) - Axis 3: (0.30, 0.40, 0.86) + Axis 1: (-0.51, 0.56, -0.65) + Axis 2: (0.60, 0.78, 0.20) + Axis 3: (-0.62, 0.29, 0.73) Rotation applied: x=3.5°, y=-61.3°, z=-3.8°. diff --git a/50K/text/rot_157.txt b/50K/text/rot_157.txt index 1f02ff8c2821a85aef6f097d1c97d6a71bb4a439..700b618f1db938bff781874c6efd4c146782df60 100644 --- a/50K/text/rot_157.txt +++ b/50K/text/rot_157.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (35.67, -10.21, -82.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (20.86, -10.58, -42.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.68, -0.00) - Axis 2: (0.65, 0.70, -0.30) - Axis 3: (0.20, 0.22, 0.95) + Axis 1: (0.63, 0.75, 0.21) + Axis 2: (-0.39, 0.54, -0.74) + Axis 3: (0.67, -0.39, -0.64) Rotation applied: x=-108.3°, y=45.3°, z=-132.8°. diff --git a/50K/text/rot_158.txt b/50K/text/rot_158.txt index 980a93e8a330ae107b35d30928867fa239adc224..b874babbb7c9056c548b4c229213a4da0661669d 100644 --- a/50K/text/rot_158.txt +++ b/50K/text/rot_158.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-88.16, -14.02, -16.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-45.17, -12.39, -11.11) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.65, 0.75) - Axis 2: (-0.48, 0.71, -0.52) - Axis 3: (0.87, 0.29, -0.40) + Axis 1: (-0.01, -0.78, 0.62) + Axis 2: (-0.66, 0.48, 0.58) + Axis 3: (0.75, 0.40, 0.52) Rotation applied: x=-177.8°, y=-37.0°, z=-133.7°. diff --git a/50K/text/rot_159.txt b/50K/text/rot_159.txt index 34cbf2f11d99b607d315fca2307c0a63cf10db44..3b25de6516b42eeef564ad244bd967e459a25230 100644 --- a/50K/text/rot_159.txt +++ b/50K/text/rot_159.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (84.77, 7.69, -31.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (43.21, 0.94, -21.19) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.72, 0.67) - Axis 2: (-0.73, 0.34, -0.59) - Axis 3: (0.65, 0.61, -0.45) + Axis 1: (0.31, -0.57, 0.76) + Axis 2: (0.55, 0.76, 0.34) + Axis 3: (0.77, -0.32, -0.55) Rotation applied: x=136.3°, y=42.1°, z=70.9°. diff --git a/50K/text/rot_16.txt b/50K/text/rot_16.txt index e4ebc7249d01e3d8541cab54528b8cafbcd1be54..9090572c55b0f0f45b671e69672a23630c5b5be5 100644 --- a/50K/text/rot_16.txt +++ b/50K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-78.18, 43.60, 14.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.10, 18.51, 5.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.35, -0.59) - Axis 2: (0.10, -0.90, 0.42) - Axis 3: (-0.68, 0.25, 0.69) + Axis 1: (0.28, 0.68, -0.68) + Axis 2: (0.01, -0.71, -0.70) + Axis 3: (0.96, -0.19, 0.20) Rotation applied: x=167.4°, y=-54.1°, z=-161.2°. diff --git a/50K/text/rot_160.txt b/50K/text/rot_160.txt index d3e500f026c81e8a2ea50563cb8bf25d8367824b..372cc13510afcbd99a1a24350ff450432d5a37d6 100644 --- a/50K/text/rot_160.txt +++ b/50K/text/rot_160.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-44.41, 18.14, -76.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-28.39, 8.06, -38.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.47, -0.03) - Axis 2: (-0.29, 0.50, 0.82) - Axis 3: (-0.37, 0.73, -0.58) + Axis 1: (0.47, -0.77, -0.43) + Axis 2: (-0.44, -0.62, 0.65) + Axis 3: (0.77, 0.12, 0.63) Rotation applied: x=-110.0°, y=8.1°, z=117.4°. diff --git a/50K/text/rot_161.txt b/50K/text/rot_161.txt index 900af813b96dc04f6df34d1b295d9f757a53a00e..5234481ab391071516155f885e2e48fd21216292 100644 --- a/50K/text/rot_161.txt +++ b/50K/text/rot_161.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-41.20, -80.13, -10.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-17.85, -44.66, -1.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.76, -0.23) - Axis 2: (0.08, 0.35, 0.93) - Axis 3: (0.79, 0.55, -0.27) + Axis 1: (0.30, -0.00, -0.95) + Axis 2: (-0.95, 0.01, -0.30) + Axis 3: (-0.01, -1.00, 0.00) Rotation applied: x=-89.8°, y=-41.8°, z=-153.7°. diff --git a/50K/text/rot_162.txt b/50K/text/rot_162.txt index 18274370686720c9b24ae53d1a682a1b70ac5d30..36b14ff1132ce9d9b9616cb5732caede77620520 100644 --- a/50K/text/rot_162.txt +++ b/50K/text/rot_162.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-82.50, 16.17, -34.07) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-41.80, 6.27, -23.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, -0.03, 1.00) - Axis 2: (-0.32, 0.95, 0.02) - Axis 3: (0.95, 0.32, 0.03) + Axis 1: (0.19, 0.98, 0.07) + Axis 2: (0.76, -0.10, -0.65) + Axis 3: (-0.63, 0.18, -0.76) Rotation applied: x=161.3°, y=1.7°, z=-134.3°. diff --git a/50K/text/rot_163.txt b/50K/text/rot_163.txt index 22ac4a19788b0f4a1fb5c404b47b3c14883ad15b..a550e3c94073ace27f90b96a0d2275571bf04d21 100644 --- a/50K/text/rot_163.txt +++ b/50K/text/rot_163.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-27.84, -0.56, -86.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-15.84, 5.37, -45.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.78, -0.19) - Axis 2: (0.74, 0.63, 0.23) - Axis 3: (-0.30, 0.01, 0.95) + Axis 1: (0.77, 0.57, -0.28) + Axis 2: (-0.34, 0.73, 0.59) + Axis 3: (-0.54, 0.36, -0.76) Rotation applied: x=-125.4°, y=48.0°, z=24.5°. diff --git a/50K/text/rot_164.txt b/50K/text/rot_164.txt index e595966bbdef0fb6ae125b133efe523eec46b668..ae7d88e58536e48a5d928c3966f015b053e8890d 100644 --- a/50K/text/rot_164.txt +++ b/50K/text/rot_164.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (65.51, 62.69, -2.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (30.87, 36.72, -3.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.69, 0.70) - Axis 2: (0.84, -0.25, -0.47) - Axis 3: (-0.50, -0.68, -0.54) + Axis 1: (-0.50, 0.58, 0.65) + Axis 2: (-0.75, 0.09, -0.65) + Axis 3: (0.44, 0.81, -0.39) Rotation applied: x=175.9°, y=-44.2°, z=85.1°. diff --git a/50K/text/rot_165.txt b/50K/text/rot_165.txt index 4fb38daea6662da0b0688d84b8b9618a0facdd2c..f18b84f575b0a16692c66e9fdda5e57ed0626b44 100644 --- a/50K/text/rot_165.txt +++ b/50K/text/rot_165.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-88.23, 7.30, 19.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-47.56, 5.50, 4.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, -0.60, 0.65) - Axis 2: (-0.24, 0.62, 0.74) - Axis 3: (0.85, 0.51, -0.15) + Axis 1: (0.22, 0.77, 0.60) + Axis 2: (0.34, 0.52, -0.79) + Axis 3: (0.91, -0.38, 0.15) Rotation applied: x=113.6°, y=11.9°, z=-130.9°. diff --git a/50K/text/rot_166.txt b/50K/text/rot_166.txt index f6b7ad08673cfc7d574b2cfda2282db8a8a0a77c..a9a172632465e8d8367848b060e381fcf2c0e81c 100644 --- a/50K/text/rot_166.txt +++ b/50K/text/rot_166.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (0.54, -90.70, -1.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (3.81, -47.69, -5.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.35, 0.90) - Axis 2: (0.89, 0.45, 0.09) - Axis 3: (-0.38, 0.82, -0.43) + Axis 1: (0.97, -0.02, 0.25) + Axis 2: (-0.23, -0.48, 0.85) + Axis 3: (0.10, -0.88, -0.47) Rotation applied: x=154.2°, y=-25.2°, z=-35.1°. diff --git a/50K/text/rot_167.txt b/50K/text/rot_167.txt index fa84b8ebb505a21de14eadb54786dff6b3f6da40..4b84d00967b4a6e20619617df19a896bec295ec2 100644 --- a/50K/text/rot_167.txt +++ b/50K/text/rot_167.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-86.53, -23.17, -14.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.15, -17.81, -7.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.94, -0.32) - Axis 2: (0.42, -0.33, 0.85) - Axis 3: (0.91, 0.07, -0.42) + Axis 1: (-0.08, -0.35, 0.93) + Axis 2: (-0.70, 0.68, 0.20) + Axis 3: (0.71, 0.64, 0.31) Rotation applied: x=-137.9°, y=-49.6°, z=-161.2°. diff --git a/50K/text/rot_168.txt b/50K/text/rot_168.txt index 3d5ed1d2c7d0fb97732cc120221b238456638da1..f2eef5dc5cf35070d55469387a73449aa9fd6c83 100644 --- a/50K/text/rot_168.txt +++ b/50K/text/rot_168.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-28.15, 35.09, -78.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-15.20, 23.72, -39.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.86, 0.14) - Axis 2: (0.82, 0.40, 0.40) - Axis 3: (-0.29, -0.31, 0.91) + Axis 1: (0.84, 0.53, -0.09) + Axis 2: (-0.23, 0.50, 0.84) + Axis 3: (0.49, -0.68, 0.54) Rotation applied: x=-98.2°, y=38.5°, z=35.5°. diff --git a/50K/text/rot_169.txt b/50K/text/rot_169.txt index 648fe24faaf5892f4d1072bc0aefd2b55ee9055b..0c3f5b60956e4f0330308e475896ae8c2915456b 100644 --- a/50K/text/rot_169.txt +++ b/50K/text/rot_169.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (13.86, -32.38, 83.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (4.40, -21.88, 42.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.71, 0.23) - Axis 2: (-0.34, 0.56, 0.76) - Axis 3: (-0.67, 0.43, -0.61) + Axis 1: (-0.59, 0.72, 0.35) + Axis 2: (0.77, 0.38, 0.52) + Axis 3: (-0.24, -0.58, 0.78) Rotation applied: x=58.2°, y=-11.1°, z=-40.1°. diff --git a/50K/text/rot_17.txt b/50K/text/rot_17.txt index 4d8906df6f59374c722b7155d6b025fc6f4dd306..76c93e20d58ee1584fa43a5d0e747f9945119316 100644 --- a/50K/text/rot_17.txt +++ b/50K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-77.75, 34.08, 31.95) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-43.17, 17.94, 11.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.44, -0.72) - Axis 2: (-0.06, -0.87, -0.49) - Axis 3: (0.85, 0.22, -0.48) + Axis 1: (0.49, 0.85, 0.22) + Axis 2: (0.20, 0.13, -0.97) + Axis 3: (0.85, -0.52, 0.10) Rotation applied: x=119.5°, y=-12.1°, z=-142.7°. diff --git a/50K/text/rot_170.txt b/50K/text/rot_170.txt index 004561b56f4341db1c04c4e9b9d2f8020281147b..08793d787f3a72d4b22a9064a743eaabcc6ad787 100644 --- a/50K/text/rot_170.txt +++ b/50K/text/rot_170.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (32.43, 17.40, 82.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (11.67, 9.46, 45.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.44, 0.57) - Axis 2: (0.59, 0.80, 0.09) - Axis 3: (0.42, -0.40, 0.81) + Axis 1: (-0.33, -0.88, 0.34) + Axis 2: (-0.94, 0.28, -0.20) + Axis 3: (-0.08, 0.39, 0.92) Rotation applied: x=19.9°, y=-42.7°, z=-81.7°. diff --git a/50K/text/rot_171.txt b/50K/text/rot_171.txt index 4209a681628706a575c85039304e353b8393b8d9..229c75cc2de51a74de3d62a40eb91952c9c21103 100644 --- a/50K/text/rot_171.txt +++ b/50K/text/rot_171.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-81.40, 4.77, 39.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.99, -1.25, 17.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.29, -0.62) - Axis 2: (0.42, -0.91, -0.06) - Axis 3: (-0.55, -0.30, 0.78) + Axis 1: (-0.07, 0.95, -0.30) + Axis 2: (0.03, -0.30, -0.95) + Axis 3: (1.00, 0.07, 0.01) Rotation applied: x=128.1°, y=-41.9°, z=-113.1°. diff --git a/50K/text/rot_172.txt b/50K/text/rot_172.txt index a6d3aa969fdd05f5080cd4572f262414b204ea64..47c8676c7ebbf4050acf27b8aef60ba03bc63962 100644 --- a/50K/text/rot_172.txt +++ b/50K/text/rot_172.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (11.90, 7.13, -89.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (9.73, 8.34, -46.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.92, 0.26) - Axis 2: (0.82, -0.12, 0.55) - Axis 3: (-0.48, 0.38, 0.79) + Axis 1: (0.96, -0.25, 0.08) + Axis 2: (0.16, 0.82, 0.56) + Axis 3: (-0.21, -0.52, 0.83) Rotation applied: x=-124.9°, y=26.7°, z=-26.1°. diff --git a/50K/text/rot_173.txt b/50K/text/rot_173.txt index de938bce9692a1cbac27dd1045c6b939b40631a6..6a0552d9279e6221170d49cb3f4fcc52aa2aacc2 100644 --- a/50K/text/rot_173.txt +++ b/50K/text/rot_173.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (50.20, 75.31, -6.07) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (22.85, 42.36, 0.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, -0.81, -0.27) - Axis 2: (-0.13, -0.38, 0.92) - Axis 3: (0.84, 0.45, 0.30) + Axis 1: (0.28, -0.08, 0.95) + Axis 2: (-0.95, 0.10, 0.29) + Axis 3: (0.12, 0.99, 0.05) Rotation applied: x=-86.3°, y=-43.3°, z=17.3°. diff --git a/50K/text/rot_174.txt b/50K/text/rot_174.txt index c2cebea4f77b077d89a9733e8873b7433946c1ee..310ed88b23bde26ef847f82d9e3b1ed4e487efa7 100644 --- a/50K/text/rot_174.txt +++ b/50K/text/rot_174.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-62.98, 56.54, -32.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-33.25, 26.82, -22.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.02, 1.00) - Axis 2: (0.24, 0.97, -0.02) - Axis 3: (0.97, -0.24, -0.02) + Axis 1: (0.68, 0.73, 0.01) + Axis 2: (-0.55, 0.51, 0.66) + Axis 3: (-0.48, 0.46, -0.75) Rotation applied: x=162.6°, y=-1.8°, z=-166.5°. diff --git a/50K/text/rot_175.txt b/50K/text/rot_175.txt index e72aba34feaa80d9f9098e44910ad719bb5d842d..1d33d467dcda5072c0f7e18679b0d4ca6a05e25e 100644 --- a/50K/text/rot_175.txt +++ b/50K/text/rot_175.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-49.76, -74.16, 15.88) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-30.93, -36.33, 6.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.22, 0.08) - Axis 2: (-0.01, -0.34, 0.94) - Axis 3: (0.24, 0.91, 0.34) + Axis 1: (0.15, 0.14, 0.98) + Axis 2: (-0.48, 0.88, -0.05) + Axis 3: (0.87, 0.46, -0.20) Rotation applied: x=65.8°, y=46.8°, z=-107.1°. diff --git a/50K/text/rot_176.txt b/50K/text/rot_176.txt index 989711d75d44f53bd518c8639496dc0468c8182c..6b24125017d5a2590cf8165df1e9d5d6fce603a3 100644 --- a/50K/text/rot_176.txt +++ b/50K/text/rot_176.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-47.12, -57.05, 52.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-29.70, -27.17, 26.39) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.40, 0.29) - Axis 2: (0.28, -0.07, 0.96) - Axis 3: (0.40, 0.91, -0.05) + Axis 1: (0.48, 0.37, 0.79) + Axis 2: (-0.40, 0.90, -0.18) + Axis 3: (0.78, 0.23, -0.58) Rotation applied: x=53.8°, y=23.0°, z=-121.8°. diff --git a/50K/text/rot_177.txt b/50K/text/rot_177.txt index 60a74d3adf9a04012a2a6f2af6e433b16abe5237..14ddd3f1359ca7d6ea66cc58f63af47605e25475 100644 --- a/50K/text/rot_177.txt +++ b/50K/text/rot_177.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (53.14, -35.63, 64.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (31.49, -20.94, 29.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.75, 0.36) - Axis 2: (-0.43, -0.63, 0.64) - Axis 3: (0.71, 0.20, 0.68) + Axis 1: (0.75, 0.62, -0.24) + Axis 2: (-0.04, 0.41, 0.91) + Axis 3: (-0.66, 0.67, -0.33) Rotation applied: x=94.0°, y=-18.0°, z=29.7°. diff --git a/50K/text/rot_178.txt b/50K/text/rot_178.txt index beb5f410a38c6277d6a89e91ee2a60276146caf0..9a7d25d954f40e6e1c8b51d95b421678cce65fba 100644 --- a/50K/text/rot_178.txt +++ b/50K/text/rot_178.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-59.23, -67.80, 11.11) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.14, -32.78, 2.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.31, -0.14) - Axis 2: (-0.22, -0.25, 0.94) - Axis 3: (0.26, 0.92, 0.31) + Axis 1: (-0.03, 0.22, 0.98) + Axis 2: (-0.37, 0.91, -0.21) + Axis 3: (0.93, 0.36, -0.05) Rotation applied: x=83.3°, y=44.6°, z=-100.0°. diff --git a/50K/text/rot_179.txt b/50K/text/rot_179.txt index 924faaafbb7e1fc5633daf8b5e98e7e1e938da19..59b46aef08684232077f66d03d6b54e38dd8b5a1 100644 --- a/50K/text/rot_179.txt +++ b/50K/text/rot_179.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (76.67, -47.62, 9.11) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.42, -29.38, 7.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.69, 0.71) - Axis 2: (0.74, 0.44, 0.51) - Axis 3: (0.67, -0.57, -0.48) + Axis 1: (-0.32, -0.69, -0.65) + Axis 2: (0.76, 0.22, -0.61) + Axis 3: (0.57, -0.69, 0.45) Rotation applied: x=0.2°, y=41.4°, z=-70.2°. diff --git a/50K/text/rot_18.txt b/50K/text/rot_18.txt index 674694796dfcb06e288a2ebf73e0a4880b22b364..8b76ceea7c7663382914dae62cbffb210bcd1b03 100644 --- a/50K/text/rot_18.txt +++ b/50K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-51.07, -52.36, 53.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.64, -24.18, 32.79) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.11, 0.96) - Axis 2: (-0.24, 0.97, -0.05) - Axis 3: (0.94, 0.22, -0.27) + Axis 1: (0.66, -0.74, -0.13) + Axis 2: (-0.71, -0.56, -0.43) + Axis 3: (-0.25, -0.38, 0.89) Rotation applied: x=-8.5°, y=-12.4°, z=165.5°. diff --git a/50K/text/rot_180.txt b/50K/text/rot_180.txt index d4da9dc33d31a294798502ac98202a53245a78ac..8a0d9c4a0da6591645df7902028b939118f9a066 100644 --- a/50K/text/rot_180.txt +++ b/50K/text/rot_180.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-85.03, -2.09, 31.53) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.60, 4.63, 17.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, -0.80, -0.57) - Axis 2: (-0.17, -0.60, 0.78) - Axis 3: (0.96, 0.05, 0.26) + Axis 1: (0.33, -0.53, 0.78) + Axis 2: (0.58, 0.77, 0.27) + Axis 3: (0.75, -0.36, -0.56) Rotation applied: x=27.3°, y=36.1°, z=164.0°. diff --git a/50K/text/rot_181.txt b/50K/text/rot_181.txt index 8cf91f8bbe8fdd9739cde16311882c06193d6df6..1138c449e9c8c7558fdd1eac910b0ca002011cfe 100644 --- a/50K/text/rot_181.txt +++ b/50K/text/rot_181.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (8.56, -21.45, -87.72) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (0.99, -15.84, -45.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.96, -0.16) - Axis 2: (-0.93, 0.17, 0.33) - Axis 3: (0.29, -0.23, 0.93) + Axis 1: (-0.96, 0.22, -0.17) + Axis 2: (0.28, 0.73, -0.63) + Axis 3: (0.01, 0.65, 0.76) Rotation applied: x=-121.3°, y=42.2°, z=157.5°. diff --git a/50K/text/rot_182.txt b/50K/text/rot_182.txt index 4064f16d6308f1b6e0d3126732490c8ed28582c8..5ecebebd91acd2dfe1932bf166439d3a38c20bd6 100644 --- a/50K/text/rot_182.txt +++ b/50K/text/rot_182.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (72.05, -54.75, -6.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (41.48, -24.26, -2.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.50, 0.29) - Axis 2: (-0.06, 0.57, 0.82) - Axis 3: (-0.58, 0.65, -0.50) + Axis 1: (0.26, 0.20, 0.94) + Axis 2: (0.13, 0.96, -0.24) + Axis 3: (0.96, -0.18, -0.23) Rotation applied: x=-138.2°, y=-54.8°, z=-33.3°. diff --git a/50K/text/rot_183.txt b/50K/text/rot_183.txt index 0a339f24facc86be297de7a4b74e6fbb55bb386c..145334e9da3a0dba281d03b819a55775b9395485 100644 --- a/50K/text/rot_183.txt +++ b/50K/text/rot_183.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (61.42, -23.00, 62.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (28.16, -14.47, 36.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.15, 0.89) - Axis 2: (0.54, 0.74, 0.39) - Axis 3: (0.72, -0.65, 0.24) + Axis 1: (0.14, 0.97, 0.19) + Axis 2: (0.95, -0.08, -0.29) + Axis 3: (-0.27, 0.22, -0.94) Rotation applied: x=8.8°, y=-1.6°, z=-66.8°. diff --git a/50K/text/rot_184.txt b/50K/text/rot_184.txt index cc420f14429b13b47d96ea3820dd6a1612b8deb3..4f9cfe92e7c23a9bedc72a1b832040c9588af26e 100644 --- a/50K/text/rot_184.txt +++ b/50K/text/rot_184.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (23.02, -75.34, 44.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (16.44, -36.82, 26.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.04, -0.32) - Axis 2: (-0.22, 0.80, 0.55) - Axis 3: (0.23, 0.60, -0.77) + Axis 1: (0.27, -0.41, -0.87) + Axis 2: (0.70, 0.71, -0.11) + Axis 3: (0.66, -0.58, 0.48) Rotation applied: x=-41.5°, y=-69.2°, z=-152.7°. diff --git a/50K/text/rot_185.txt b/50K/text/rot_185.txt index 47d9ba0ec1cf0b564b38f800062a76b960f4424d..70943432c53bc93d5dc9af30d749839e4d10547c 100644 --- a/50K/text/rot_185.txt +++ b/50K/text/rot_185.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-45.26, 0.50, -78.61) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-24.91, 5.93, -40.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.78, -0.06) - Axis 2: (0.78, 0.63, 0.08) - Axis 3: (-0.09, -0.00, 1.00) + Axis 1: (0.70, 0.58, -0.42) + Axis 2: (-0.20, 0.73, 0.66) + Axis 3: (-0.69, 0.37, -0.62) Rotation applied: x=-114.7°, y=58.3°, z=33.0°. diff --git a/50K/text/rot_186.txt b/50K/text/rot_186.txt index 359ab3360472af3f32b641661293637743e2dd2c..f4a7fba0e96ba8d8b82d281804a3d67a38d35870 100644 --- a/50K/text/rot_186.txt +++ b/50K/text/rot_186.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (30.90, -84.87, 8.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (20.74, -43.43, 0.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.24, 0.75) - Axis 2: (-0.62, -0.73, -0.27) - Axis 3: (-0.49, 0.64, -0.60) + Axis 1: (-0.80, -0.32, -0.50) + Axis 2: (-0.29, -0.52, 0.80) + Axis 3: (-0.52, 0.79, 0.33) Rotation applied: x=159.4°, y=-41.4°, z=-17.7°. diff --git a/50K/text/rot_187.txt b/50K/text/rot_187.txt index 1968e8954e46298d52c6a7f9a99d3825ad3a8233..c39ef41753741b0f7c5b82121576d95c7f587630 100644 --- a/50K/text/rot_187.txt +++ b/50K/text/rot_187.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-14.42, -88.97, 10.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-2.25, -47.49, 7.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.50, -0.06) - Axis 2: (0.25, 0.51, 0.82) - Axis 3: (0.44, 0.70, -0.57) + Axis 1: (0.03, 0.09, 1.00) + Axis 2: (0.95, 0.31, -0.06) + Axis 3: (-0.32, 0.95, -0.07) Rotation applied: x=-101.0°, y=-61.6°, z=-126.8°. diff --git a/50K/text/rot_188.txt b/50K/text/rot_188.txt index f7b8cc92efd02afa3e9abe13e51b0c8fb1943898..520f12c7e888ccb7df17db3d48f12203c5c0571f 100644 --- a/50K/text/rot_188.txt +++ b/50K/text/rot_188.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-44.47, 77.57, 15.28) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-19.33, 43.78, 5.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.79, 0.09) - Axis 2: (-0.17, 0.24, 0.96) - Axis 3: (-0.78, 0.56, -0.28) + Axis 1: (-0.21, 0.10, -0.97) + Axis 2: (-0.98, -0.06, 0.20) + Axis 3: (0.04, -0.99, -0.11) Rotation applied: x=79.0°, y=43.3°, z=147.6°. diff --git a/50K/text/rot_189.txt b/50K/text/rot_189.txt index 51e42ff735f22a30786be163d05ad563632fdc16..f472906cd672ea92a0b3f78b49d7cf38c8a7f8db 100644 --- a/50K/text/rot_189.txt +++ b/50K/text/rot_189.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-9.84, -84.20, 32.26) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-2.69, -46.48, 12.21) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 0.68, 0.73) - Axis 2: (0.93, 0.29, -0.22) - Axis 3: (-0.36, 0.68, -0.64) + Axis 1: (-0.99, 0.11, -0.09) + Axis 2: (-0.10, -0.11, 0.99) + Axis 3: (0.09, 0.99, 0.12) Rotation applied: x=127.9°, y=-28.1°, z=-31.9°. diff --git a/50K/text/rot_19.txt b/50K/text/rot_19.txt index 2e696628e925a044e44cd3814ef6af8d3fc428ee..dc4a1b8ae870175128962ca9d9a43b964c9bb80c 100644 --- a/50K/text/rot_19.txt +++ b/50K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-51.60, -66.19, -34.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-23.42, -38.82, -16.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.84, 0.13) - Axis 2: (-0.18, 0.04, -0.98) - Axis 3: (0.83, 0.54, -0.13) + Axis 1: (-0.23, -0.33, 0.92) + Axis 2: (0.97, -0.20, 0.16) + Axis 3: (-0.13, -0.92, -0.37) Rotation applied: x=-117.3°, y=-34.7°, z=-142.9°. diff --git a/50K/text/rot_190.txt b/50K/text/rot_190.txt index d41663b6d34e2903f0ebe0ecb00f567874a8d06c..5af63254782c5334349c79500b6d0a63967be252 100644 --- a/50K/text/rot_190.txt +++ b/50K/text/rot_190.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-36.55, -78.17, -27.94) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-14.21, -42.67, -17.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.39, 0.76) - Axis 2: (0.81, -0.07, 0.58) - Axis 3: (-0.28, -0.92, 0.28) + Axis 1: (-0.59, 0.52, -0.62) + Axis 2: (0.81, 0.33, -0.49) + Axis 3: (0.05, 0.78, 0.62) Rotation applied: x=-171.2°, y=-31.4°, z=-81.8°. diff --git a/50K/text/rot_191.txt b/50K/text/rot_191.txt index fd4cc3989bf28c157609bc4a3beb862f7345d580..ddccf427f2fa39239d68fb89dfa1e77e4a12fa90 100644 --- a/50K/text/rot_191.txt +++ b/50K/text/rot_191.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-72.22, 6.99, -54.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-37.56, 9.46, -28.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.91, 0.06) - Axis 2: (0.85, 0.41, -0.33) - Axis 3: (0.32, 0.08, 0.94) + Axis 1: (0.57, 0.35, -0.74) + Axis 2: (-0.24, -0.79, -0.56) + Axis 3: (0.79, -0.49, 0.37) Rotation applied: x=-85.8°, y=81.2°, z=46.8°. diff --git a/50K/text/rot_192.txt b/50K/text/rot_192.txt index 31fddc1e96285835782c82dacf57317d3dfb4f1c..dee19e659143472f4543faa2c298783fb99a98d6 100644 --- a/50K/text/rot_192.txt +++ b/50K/text/rot_192.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-44.81, 74.58, -25.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.83, 36.40, -18.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.04, 0.97) - Axis 2: (0.55, 0.82, -0.18) - Axis 3: (0.80, -0.58, -0.18) + Axis 1: (0.88, 0.43, -0.21) + Axis 2: (-0.18, 0.70, 0.70) + Axis 3: (0.44, -0.58, 0.69) Rotation applied: x=166.2°, y=-14.4°, z=171.7°. diff --git a/50K/text/rot_193.txt b/50K/text/rot_193.txt index 53fef1b82da4475ac41e7e4626c6b2ecd686d110..2fee40621277433b18f90e25663028bb3e054079 100644 --- a/50K/text/rot_193.txt +++ b/50K/text/rot_193.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-58.94, -50.47, -46.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-27.12, -27.27, -28.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.03, 0.97) - Axis 2: (0.87, -0.43, 0.23) - Axis 3: (0.42, 0.90, 0.08) + Axis 1: (0.56, -0.82, 0.12) + Axis 2: (0.74, 0.44, -0.51) + Axis 3: (-0.36, -0.38, -0.85) Rotation applied: x=175.6°, y=-2.4°, z=-88.6°. diff --git a/50K/text/rot_194.txt b/50K/text/rot_194.txt index c32e29fbb0d6b15e92eeb41ac8cfeb03c6ffc720..023e70e89a652f75e80b537a0575633b6f0eb8f5 100644 --- a/50K/text/rot_194.txt +++ b/50K/text/rot_194.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-66.84, 39.06, -47.28) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.53, 15.90, -28.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.41, 0.91) - Axis 2: (0.20, 0.88, -0.42) - Axis 3: (0.97, -0.22, 0.00) + Axis 1: (0.66, 0.68, -0.33) + Axis 2: (-0.52, 0.73, 0.45) + Axis 3: (-0.54, 0.12, -0.83) Rotation applied: x=-175.8°, y=-11.1°, z=-168.0°. diff --git a/50K/text/rot_195.txt b/50K/text/rot_195.txt index 16d262791fa3f1c470f24b54f9f351e30ad380ef..97aa71962e058138f7decc85948e1d9b928f468e 100644 --- a/50K/text/rot_195.txt +++ b/50K/text/rot_195.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-65.36, 20.04, 59.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-38.44, 8.80, 27.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.13, -0.45) - Axis 2: (-0.03, 0.94, 0.33) - Axis 3: (0.47, 0.31, -0.83) + Axis 1: (-0.24, -0.97, 0.10) + Axis 2: (0.25, 0.04, 0.97) + Axis 3: (0.94, -0.25, -0.23) Rotation applied: x=105.8°, y=-36.0°, z=-119.6°. diff --git a/50K/text/rot_196.txt b/50K/text/rot_196.txt index eacb22c5b2648f7a7f10635b44d6d3fe5b665392..10078d3bdbb3a0d2ba4b4e930bafe0b999bccec8 100644 --- a/50K/text/rot_196.txt +++ b/50K/text/rot_196.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (30.39, -54.57, 65.78) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (21.10, -25.98, 34.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.02, -0.03) - Axis 2: (0.01, 0.98, 0.19) - Axis 3: (0.03, 0.19, -0.98) + Axis 1: (0.04, 0.76, 0.65) + Axis 2: (0.68, 0.46, -0.57) + Axis 3: (0.73, -0.46, 0.50) Rotation applied: x=65.7°, y=-73.6°, z=94.9°. diff --git a/50K/text/rot_197.txt b/50K/text/rot_197.txt index 2365edb477afa6f989fc5e9d573392d18d7ce295..6388742ae0a2d40c777a5e633ef3904b6cfc9454 100644 --- a/50K/text/rot_197.txt +++ b/50K/text/rot_197.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-39.28, -43.55, -69.19) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-17.37, -27.59, -35.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, 0.75, 0.33) - Axis 2: (0.06, 0.44, -0.90) - Axis 3: (0.82, 0.49, 0.29) + Axis 1: (-0.43, -0.65, 0.62) + Axis 2: (-0.90, 0.31, -0.29) + Axis 3: (0.01, 0.69, 0.72) Rotation applied: x=-127.7°, y=-8.7°, z=-139.9°. diff --git a/50K/text/rot_198.txt b/50K/text/rot_198.txt index 644e100179392bcd2eed0f025472f01798923279..3b4547591261ed5ec452899a01fb9559b4bc9988 100644 --- a/50K/text/rot_198.txt +++ b/50K/text/rot_198.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (76.68, 6.89, -47.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.11, 9.14, -26.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.75, 0.66) - Axis 2: (-0.12, 0.65, 0.75) - Axis 3: (0.99, 0.11, 0.06) + Axis 1: (0.38, 0.65, 0.66) + Axis 2: (0.74, -0.65, 0.21) + Axis 3: (0.56, 0.41, -0.72) Rotation applied: x=-153.7°, y=-23.6°, z=25.4°. diff --git a/50K/text/rot_199.txt b/50K/text/rot_199.txt index ea8426a4df019b2a361aea661d7b46043cd71859..66690177be1a1890aecb9110f507f2fdf7ea7bf7 100644 --- a/50K/text/rot_199.txt +++ b/50K/text/rot_199.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-68.39, 32.38, 50.02) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-37.95, 20.07, 21.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.84, -0.39) - Axis 2: (-0.25, -0.50, -0.83) - Axis 3: (0.89, 0.21, -0.39) + Axis 1: (0.67, 0.50, 0.55) + Axis 2: (-0.27, -0.52, 0.81) + Axis 3: (-0.69, 0.69, 0.21) Rotation applied: x=94.9°, y=1.6°, z=-155.2°. diff --git a/50K/text/rot_2.txt b/50K/text/rot_2.txt index e91afd9dfcc74fdab1b9eb2baecec9b71028f238..bc1236f257d9ce8dbf4da9f067b0105fbfbbff3d 100644 --- a/50K/text/rot_2.txt +++ b/50K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (8.68, 85.25, -29.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (5.53, 42.94, -21.05) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.04, 0.86) - Axis 2: (-0.70, -0.56, -0.44) - Axis 3: (-0.50, 0.83, -0.26) + Axis 1: (-0.84, -0.08, -0.54) + Axis 2: (-0.42, 0.73, 0.54) + Axis 3: (0.35, 0.68, -0.64) Rotation applied: x=144.4°, y=25.2°, z=147.9°. diff --git a/50K/text/rot_20.txt b/50K/text/rot_20.txt index 3232fd7106343bef890426c6254a74ce8cafc66b..be654ff520347ba68ea2445dcfc1bb2987fdd182 100644 --- a/50K/text/rot_20.txt +++ b/50K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (3.76, 67.84, -60.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-3.01, 37.85, -29.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.40, -0.15) - Axis 2: (-0.05, 0.26, 0.97) - Axis 3: (0.43, 0.88, -0.21) + Axis 1: (0.13, 0.67, 0.73) + Axis 2: (0.90, 0.23, -0.38) + Axis 3: (-0.42, 0.70, -0.57) Rotation applied: x=-117.1°, y=-14.6°, z=68.0°. diff --git a/50K/text/rot_200.txt b/50K/text/rot_200.txt index 01c5f232282add5e71d8cc33745e8360baec1e5b..900e66061fdd019bcb1980bc872ff02993755768 100644 --- a/50K/text/rot_200.txt +++ b/50K/text/rot_200.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (0.62, -77.33, -47.41) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-1.33, -43.65, -20.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, -0.80, 0.60) - Axis 2: (0.86, -0.25, -0.44) - Axis 3: (0.50, 0.55, 0.67) + Axis 1: (-0.99, -0.08, 0.08) + Axis 2: (0.08, -0.07, 0.99) + Axis 3: (-0.08, 0.99, 0.07) Rotation applied: x=-67.4°, y=23.3°, z=-156.1°. diff --git a/50K/text/rot_201.txt b/50K/text/rot_201.txt index 109b2a02430e855706f8743625813784a5c099d9..94cfbaf9c0cc71450cc1f5708cd6ad05ce5c660b 100644 --- a/50K/text/rot_201.txt +++ b/50K/text/rot_201.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (74.13, -17.64, 49.21) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (35.76, -9.85, 30.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.17, 0.97) - Axis 2: (0.72, 0.70, -0.01) - Axis 3: (0.68, -0.70, 0.23) + Axis 1: (-0.30, -0.94, 0.16) + Axis 2: (0.81, -0.34, -0.48) + Axis 3: (0.51, -0.02, 0.86) Rotation applied: x=-12.2°, y=-11.9°, z=-73.7°. diff --git a/50K/text/rot_202.txt b/50K/text/rot_202.txt index b5460243c5fc97899d133b09571743579d766a79..047f0353d1106a96e9071fd5667ce645a0d27e40 100644 --- a/50K/text/rot_202.txt +++ b/50K/text/rot_202.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (64.80, 22.73, -59.27) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.53, 7.76, -29.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.33, -0.30) - Axis 2: (0.33, 0.94, 0.04) - Axis 3: (-0.29, 0.07, 0.95) + Axis 1: (-0.11, -0.87, -0.49) + Axis 2: (0.28, -0.50, 0.82) + Axis 3: (0.95, 0.05, -0.30) Rotation applied: x=-72.1°, y=60.0°, z=-77.9°. diff --git a/50K/text/rot_203.txt b/50K/text/rot_203.txt index 5aec687d06a7bb6afa7a656e615d0f320931fa19..dd4cb464270856ee90bd324f798920af020cc1a5 100644 --- a/50K/text/rot_203.txt +++ b/50K/text/rot_203.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (41.72, -34.76, 72.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (17.16, -21.26, 39.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.32, 0.68) - Axis 2: (0.36, 0.65, 0.66) - Axis 3: (-0.66, 0.69, -0.31) + Axis 1: (-0.02, -0.92, -0.40) + Axis 2: (-1.00, 0.02, 0.01) + Axis 3: (-0.00, -0.40, 0.92) Rotation applied: x=29.0°, y=1.6°, z=-65.1°. diff --git a/50K/text/rot_204.txt b/50K/text/rot_204.txt index 568d8dda3f8c35238f13083a1cc5b9708dffff00..001e739b4c121b2ae6bc27588dcf7fc78c98aa4f 100644 --- a/50K/text/rot_204.txt +++ b/50K/text/rot_204.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (44.47, 79.06, 0.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (18.39, 44.48, 0.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.76, -0.26) - Axis 2: (-0.58, -0.19, 0.79) - Axis 3: (-0.55, -0.62, -0.55) + Axis 1: (0.26, -0.17, -0.95) + Axis 2: (-0.96, 0.01, -0.26) + Axis 3: (-0.06, -0.99, 0.16) Rotation applied: x=-137.5°, y=-58.9°, z=64.0°. diff --git a/50K/text/rot_205.txt b/50K/text/rot_205.txt index c0406da94078c57993758011e01acfbcba318901..72acc9f398668f42f57b2046c2f6cac8a78bd51c 100644 --- a/50K/text/rot_205.txt +++ b/50K/text/rot_205.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-63.64, 48.67, 42.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-36.04, 20.75, 24.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.54, 0.17) - Axis 2: (-0.53, 0.63, -0.56) - Axis 3: (-0.20, 0.55, 0.81) + Axis 1: (0.34, -0.30, 0.89) + Axis 2: (0.22, 0.95, 0.23) + Axis 3: (0.92, -0.12, -0.38) Rotation applied: x=-55.0°, y=-77.4°, z=71.0°. diff --git a/50K/text/rot_206.txt b/50K/text/rot_206.txt index fa5e03a8ac4ce65408a67b9fdf54a97519ce47c2..88e26c11a15f9151d54a9843d92438a6b76376f0 100644 --- a/50K/text/rot_206.txt +++ b/50K/text/rot_206.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-39.36, -67.77, 45.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-24.66, -32.00, 26.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.34, 0.76) - Axis 2: (0.58, -0.50, 0.64) - Axis 3: (0.60, 0.79, 0.08) + Axis 1: (0.82, -0.06, 0.57) + Axis 2: (-0.16, 0.93, 0.33) + Axis 3: (-0.55, -0.36, 0.75) Rotation applied: x=17.0°, y=21.5°, z=-149.3°. diff --git a/50K/text/rot_207.txt b/50K/text/rot_207.txt index b1f940f6931618232107f5394442c23f0dc15fae..b3404df95770d22ba059f16596ba6d38631fc9c0 100644 --- a/50K/text/rot_207.txt +++ b/50K/text/rot_207.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (3.90, -35.52, -83.37) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-0.62, -23.49, -42.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 1.00, -0.02) - Axis 2: (0.91, -0.09, -0.41) - Axis 3: (-0.41, 0.01, -0.91) + Axis 1: (-0.99, 0.05, -0.09) + Axis 2: (0.10, 0.63, -0.77) + Axis 3: (-0.02, 0.77, 0.63) Rotation applied: x=-106.6°, y=38.7°, z=175.7°. diff --git a/50K/text/rot_208.txt b/50K/text/rot_208.txt index b872f02376006d3534e9b87a235d7a0f65c8585c..e7f999dcf4f643c0a1bcdc86894a4a90cc4f2ad8 100644 --- a/50K/text/rot_208.txt +++ b/50K/text/rot_208.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (46.77, 73.39, 25.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (19.79, 40.99, 15.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.79, 0.13) - Axis 2: (-0.49, -0.49, 0.72) - Axis 3: (0.63, 0.37, 0.68) + Axis 1: (-0.14, -0.22, 0.97) + Axis 2: (0.99, -0.10, 0.12) + Axis 3: (-0.07, -0.97, -0.23) Rotation applied: x=-85.3°, y=-69.2°, z=15.8°. diff --git a/50K/text/rot_209.txt b/50K/text/rot_209.txt index 05771644df674120fc259984edc54e3c2b2d9408..3323cb2629626606534367b0f9804d673b0525ee 100644 --- a/50K/text/rot_209.txt +++ b/50K/text/rot_209.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-67.50, 29.21, -53.09) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-33.13, 12.74, -32.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.00, 0.96) - Axis 2: (-0.14, 0.99, -0.04) - Axis 3: (0.95, 0.15, 0.26) + Axis 1: (-0.33, -0.93, -0.13) + Axis 2: (0.86, -0.25, -0.44) + Axis 3: (0.38, -0.26, 0.89) Rotation applied: x=171.1°, y=12.2°, z=-143.3°. diff --git a/50K/text/rot_21.txt b/50K/text/rot_21.txt index b5c3e13490f5340468a56ee558ed1237298071ae..f62a5fa6388d60f7744ba061f5406c504dff99a0 100644 --- a/50K/text/rot_21.txt +++ b/50K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-31.13, -82.36, -21.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-14.42, -42.70, -16.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.09, 0.99) - Axis 2: (0.98, 0.16, -0.14) - Axis 3: (-0.17, 0.98, -0.07) + Axis 1: (-0.93, 0.35, 0.12) + Axis 2: (-0.15, -0.65, 0.74) + Axis 3: (0.34, 0.68, 0.66) Rotation applied: x=153.0°, y=-0.4°, z=-53.1°. diff --git a/50K/text/rot_210.txt b/50K/text/rot_210.txt index d87a58cbb64848165f6185a75e080c6a5a685e9d..791266a690a6167bf4f544a984260d34afd49107 100644 --- a/50K/text/rot_210.txt +++ b/50K/text/rot_210.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-68.48, 50.96, 30.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-32.55, 31.45, 16.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.82, 0.47) - Axis 2: (0.44, 0.30, -0.84) - Axis 3: (0.83, -0.49, 0.26) + Axis 1: (0.01, -0.54, 0.84) + Axis 2: (0.93, 0.31, 0.19) + Axis 3: (-0.37, 0.78, 0.50) Rotation applied: x=35.3°, y=38.2°, z=133.2°. diff --git a/50K/text/rot_211.txt b/50K/text/rot_211.txt index c4aedcba7502a5a2af2c2620446aebec5cba345d..b20bdeb4876bb563f7933241e1ff049c4fecc0ea 100644 --- a/50K/text/rot_211.txt +++ b/50K/text/rot_211.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-31.11, 19.17, 83.02) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-11.52, 13.03, 44.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.24, -0.62) - Axis 2: (-0.24, -0.78, 0.58) - Axis 3: (-0.62, 0.58, 0.52) + Axis 1: (-0.07, 0.97, -0.23) + Axis 2: (0.99, 0.04, -0.14) + Axis 3: (-0.13, -0.23, -0.96) Rotation applied: x=32.3°, y=-11.4°, z=117.2°. diff --git a/50K/text/rot_212.txt b/50K/text/rot_212.txt index 52903d012107af574a949ee31f804cc55c6ab8fe..6476de363331fb35775ff740a1f78e58117f7001 100644 --- a/50K/text/rot_212.txt +++ b/50K/text/rot_212.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-45.63, 77.91, 8.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-20.89, 42.35, 9.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, 0.36, 0.93) - Axis 2: (0.99, 0.07, -0.09) - Axis 3: (-0.10, 0.93, -0.35) + Axis 1: (0.82, 0.53, -0.22) + Axis 2: (0.45, -0.37, 0.81) + Axis 3: (0.35, -0.76, -0.54) Rotation applied: x=-22.9°, y=20.9°, z=66.8°. diff --git a/50K/text/rot_213.txt b/50K/text/rot_213.txt index 6dfb8ce9ea6aa37211c73b6d1e01ac6dd2870c5f..dc65bb6691506ea2a73b49b0357279767a368a30 100644 --- a/50K/text/rot_213.txt +++ b/50K/text/rot_213.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-58.55, -45.90, -51.89) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-26.60, -27.81, -28.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.53, 0.70) - Axis 2: (-0.47, 0.52, -0.71) - Axis 3: (0.74, 0.67, -0.00) + Axis 1: (0.07, -0.80, 0.59) + Axis 2: (0.97, -0.08, -0.22) + Axis 3: (0.22, 0.59, 0.77) Rotation applied: x=-156.3°, y=-19.4°, z=-118.2°. diff --git a/50K/text/rot_214.txt b/50K/text/rot_214.txt index d6c4ba136f8e224413f6d545fc632a8df42b54f4..d97ca39a5e93ed17172659248cd257b13b49387b 100644 --- a/50K/text/rot_214.txt +++ b/50K/text/rot_214.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-33.12, -47.10, -70.09) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-13.23, -22.73, -40.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.38, 0.87) - Axis 2: (-0.95, 0.18, -0.25) - Axis 3: (0.06, 0.91, 0.42) + Axis 1: (-0.81, 0.59, 0.02) + Axis 2: (0.57, 0.79, -0.20) + Axis 3: (0.13, 0.16, 0.98) Rotation applied: x=-172.7°, y=14.6°, z=-66.9°. diff --git a/50K/text/rot_215.txt b/50K/text/rot_215.txt index 8c1a6680aa0e03eeb0e8a2c5dd1f7b0cc572478e..d81b133baaf516b35f02cb2ec1eda664c9b6ca84 100644 --- a/50K/text/rot_215.txt +++ b/50K/text/rot_215.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-47.30, -75.73, 15.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-24.76, -41.19, 2.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.33, -0.83) - Axis 2: (-0.89, 0.11, 0.44) - Axis 3: (0.05, -0.94, 0.34) + Axis 1: (0.78, -0.57, -0.25) + Axis 2: (0.02, -0.37, 0.93) + Axis 3: (0.62, 0.73, 0.28) Rotation applied: x=128.3°, y=-6.2°, z=-62.7°. diff --git a/50K/text/rot_216.txt b/50K/text/rot_216.txt index 6b4e0701b449deb52fa0feec06e7c0b3978cfbd5..4059429f1bc8e3c71cb59c307ea0d0ee8299e164 100644 --- a/50K/text/rot_216.txt +++ b/50K/text/rot_216.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-6.83, -71.84, 54.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-2.51, -34.45, 33.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, 0.16, 0.87) - Axis 2: (-0.62, 0.77, 0.18) - Axis 3: (0.64, 0.62, -0.46) + Axis 1: (-0.83, 0.37, 0.42) + Axis 2: (-0.52, -0.79, -0.33) + Axis 3: (0.21, -0.49, 0.85) Rotation applied: x=-15.3°, y=-29.0°, z=-166.6°. diff --git a/50K/text/rot_217.txt b/50K/text/rot_217.txt index 8fa4cc93cd46bdb63333c4aba366a2455d10d274..83fa2aac72c127fcf1504e8bb5982ce35aeed293 100644 --- a/50K/text/rot_217.txt +++ b/50K/text/rot_217.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (15.87, -41.46, 79.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (2.69, -22.93, 42.24) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.04, 0.56) - Axis 2: (-0.46, -0.54, -0.71) - Axis 3: (-0.33, 0.84, -0.43) + Axis 1: (-0.27, -0.88, -0.38) + Axis 2: (0.92, -0.35, 0.16) + Axis 3: (-0.28, -0.31, 0.91) Rotation applied: x=37.5°, y=-3.2°, z=-84.8°. diff --git a/50K/text/rot_218.txt b/50K/text/rot_218.txt index 83bd2a7fd5bd8f393fd3521647c67c4c66ec41bf..306191626dae9811c3a8d631a1f9b90bf47e38c7 100644 --- a/50K/text/rot_218.txt +++ b/50K/text/rot_218.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (76.34, -48.99, -0.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (42.39, -22.34, -4.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.12, 0.86) - Axis 2: (0.09, 0.98, 0.20) - Axis 3: (0.86, -0.18, 0.48) + Axis 1: (0.52, 0.77, 0.37) + Axis 2: (-0.21, 0.54, -0.81) + Axis 3: (0.83, -0.35, -0.45) Rotation applied: x=158.9°, y=-31.4°, z=19.5°. diff --git a/50K/text/rot_219.txt b/50K/text/rot_219.txt index a9d80b7a4cfc9fa021c2c4dfee0a040ab4b167a9..79d0b332eac9c7387c470dcd82ca3b1010f492ed 100644 --- a/50K/text/rot_219.txt +++ b/50K/text/rot_219.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (89.79, -6.10, 11.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (46.48, -5.30, 11.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, -0.03, 0.97) - Axis 2: (0.52, 0.84, -0.11) - Axis 3: (0.82, -0.54, -0.22) + Axis 1: (0.05, 1.00, -0.02) + Axis 2: (0.57, -0.05, -0.82) + Axis 3: (0.82, -0.02, 0.57) Rotation applied: x=-29.7°, y=8.6°, z=-60.7°. diff --git a/50K/text/rot_22.txt b/50K/text/rot_22.txt index 61ab14e2552d1f7d244ebe4d859f89207d33d335..3387403e1182db04c7689b6fc0881005acb81b01 100644 --- a/50K/text/rot_22.txt +++ b/50K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-9.98, -88.79, -15.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-9.19, -47.08, -3.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.47, 0.79) - Axis 2: (-0.82, 0.56, -0.07) - Axis 3: (0.42, 0.68, 0.60) + Axis 1: (0.94, -0.14, 0.32) + Axis 2: (-0.26, 0.34, 0.90) + Axis 3: (-0.24, -0.93, 0.29) Rotation applied: x=-33.4°, y=34.8°, z=-155.1°. diff --git a/50K/text/rot_220.txt b/50K/text/rot_220.txt index 847a836a7635e7ff92867bad1690f899da686a55..1437021f5704b47a051753836120cd244a41ce69 100644 --- a/50K/text/rot_220.txt +++ b/50K/text/rot_220.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-84.44, 22.33, 24.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-42.79, 17.25, 13.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.84, 0.54) - Axis 2: (0.39, 0.50, -0.77) - Axis 3: (0.92, -0.20, 0.34) + Axis 1: (0.11, -0.57, 0.81) + Axis 2: (0.74, 0.59, 0.31) + Axis 3: (-0.66, 0.57, 0.49) Rotation applied: x=26.2°, y=40.7°, z=147.3°. diff --git a/50K/text/rot_221.txt b/50K/text/rot_221.txt index fb86a41f4a01b364c0aa9f61ec8819c416a82d03..ffb5d5f8027cb7a60e5a874e3b79d5b451403951 100644 --- a/50K/text/rot_221.txt +++ b/50K/text/rot_221.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (81.45, 25.57, -30.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (41.14, 12.58, -21.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.35, 0.92) - Axis 2: (-0.79, 0.51, -0.34) - Axis 3: (0.59, 0.78, -0.19) + Axis 1: (-0.39, 0.82, -0.42) + Axis 2: (-0.56, -0.57, -0.60) + Axis 3: (0.73, -0.00, -0.68) Rotation applied: x=148.8°, y=18.5°, z=80.0°. diff --git a/50K/text/rot_222.txt b/50K/text/rot_222.txt index 521ac76472ed9b886128bdf12bab298ed22b002d..642f5c3d39fbb689695d51a81bd371d5d6d4f73f 100644 --- a/50K/text/rot_222.txt +++ b/50K/text/rot_222.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-54.22, 62.17, -37.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-30.97, 33.80, -14.69) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.17, 0.57) - Axis 2: (0.59, 0.31, 0.75) - Axis 3: (0.05, -0.94, 0.35) + Axis 1: (0.46, 0.74, 0.50) + Axis 2: (0.29, 0.41, -0.87) + Axis 3: (0.84, -0.54, 0.03) Rotation applied: x=-73.8°, y=-1.6°, z=76.7°. diff --git a/50K/text/rot_223.txt b/50K/text/rot_223.txt index c235271da98fc97f12005fc42dcb9e9a4ac7ede8..46c77539536f735521f35e025e34981263629f8e 100644 --- a/50K/text/rot_223.txt +++ b/50K/text/rot_223.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-2.46, 69.72, -57.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-6.33, 34.78, -32.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.19, -0.78) - Axis 2: (-0.78, -0.09, 0.62) - Axis 3: (0.19, -0.98, 0.09) + Axis 1: (-0.80, 0.39, 0.47) + Axis 2: (-0.53, -0.81, -0.23) + Axis 3: (0.29, -0.43, 0.85) Rotation applied: x=-160.7°, y=-11.8°, z=122.5°. diff --git a/50K/text/rot_224.txt b/50K/text/rot_224.txt index fbef610db823d0f40ddbf8fd23d9954649c9b469..bd0db14c17172277875216fc4dfebd8508bea655 100644 --- a/50K/text/rot_224.txt +++ b/50K/text/rot_224.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (52.31, -5.65, -73.89) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (23.12, -1.19, -42.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.55, 0.07, 0.83) - Axis 2: (-0.41, 0.89, 0.19) - Axis 3: (0.73, 0.45, -0.52) + Axis 1: (0.02, -0.99, 0.12) + Axis 2: (0.99, 0.04, 0.13) + Axis 3: (-0.13, 0.11, 0.98) Rotation applied: x=-172.0°, y=21.7°, z=60.1°. diff --git a/50K/text/rot_225.txt b/50K/text/rot_225.txt index 7c96de850569e6be5b447486feb5f8bbd6c2cd60..122a2e2179b78c27c5000ab51b12b1ead943d584 100644 --- a/50K/text/rot_225.txt +++ b/50K/text/rot_225.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-86.13, -20.77, 19.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-45.55, -6.61, 14.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, -0.36, -0.89) - Axis 2: (-0.18, -0.93, 0.32) - Axis 3: (0.95, -0.07, 0.31) + Axis 1: (-0.32, 0.86, -0.40) + Axis 2: (-0.52, -0.51, -0.69) + Axis 3: (0.79, 0.01, -0.61) Rotation applied: x=-9.2°, y=25.4°, z=147.3°. diff --git a/50K/text/rot_226.txt b/50K/text/rot_226.txt index ab8d8ff28af4d6031b97dfa7471e654afd8f9c41..e13b33cb67b4dcef0550c99891a7e71d228f84d2 100644 --- a/50K/text/rot_226.txt +++ b/50K/text/rot_226.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (9.16, -78.30, -44.87) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (7.88, -43.43, -19.22) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.53, -0.34) - Axis 2: (-0.43, -0.05, 0.90) - Axis 3: (-0.46, -0.85, -0.26) + Axis 1: (0.57, 0.48, -0.67) + Axis 2: (-0.67, -0.20, -0.72) + Axis 3: (0.48, -0.85, -0.20) Rotation applied: x=-87.7°, y=-10.2°, z=-128.3°. diff --git a/50K/text/rot_227.txt b/50K/text/rot_227.txt index c2499ba15222fcf86168fa2ad8f7a994b25fb3bb..0bbe32d6884d1ce3ed7738f11ca0d10092d74069 100644 --- a/50K/text/rot_227.txt +++ b/50K/text/rot_227.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (50.53, 4.40, 75.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (22.32, -0.12, 42.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.04, 0.82) - Axis 2: (0.32, 0.91, 0.27) - Axis 3: (0.76, -0.42, 0.50) + Axis 1: (-0.07, 1.00, -0.04) + Axis 2: (0.99, 0.06, -0.11) + Axis 3: (-0.11, -0.05, -0.99) Rotation applied: x=11.5°, y=-18.4°, z=-56.2°. diff --git a/50K/text/rot_228.txt b/50K/text/rot_228.txt index 4d15ecc30a810f357eb7a8b259c2639576ccb4ab..8249c150a6d2ad29c3af5a00aa522941ff32cb9d 100644 --- a/50K/text/rot_228.txt +++ b/50K/text/rot_228.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (58.08, -69.52, 4.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (34.74, -33.04, 4.30) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.32, 0.01) - Axis 2: (-0.16, 0.51, 0.85) - Axis 3: (-0.27, 0.80, -0.53) + Axis 1: (0.03, 0.06, 1.00) + Axis 2: (0.38, 0.92, -0.07) + Axis 3: (0.92, -0.39, -0.01) Rotation applied: x=-109.3°, y=-59.5°, z=-70.7°. diff --git a/50K/text/rot_229.txt b/50K/text/rot_229.txt index f3931e8a8bade16787d8e3bc7535bf2feb5856bd..4c7948026bc3303911e31f4e2bd6631be78bca7b 100644 --- a/50K/text/rot_229.txt +++ b/50K/text/rot_229.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (43.42, -34.04, -72.00) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (19.57, -22.69, -37.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, -0.99, -0.05) - Axis 2: (-0.99, 0.10, -0.08) - Axis 3: (-0.08, -0.04, 1.00) + Axis 1: (0.83, -0.07, 0.56) + Axis 2: (-0.47, -0.64, 0.61) + Axis 3: (0.32, -0.76, -0.56) Rotation applied: x=-115.9°, y=67.2°, z=167.2°. diff --git a/50K/text/rot_23.txt b/50K/text/rot_23.txt index 390d8cc1b6219ae4efecbf18bd948ca88846a055..002b1da6bb77e837e2eaad4bbe4ef21e776c45c9 100644 --- a/50K/text/rot_23.txt +++ b/50K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-23.64, 70.86, 51.46) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-8.47, 40.59, 24.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.68, -0.04) - Axis 2: (0.07, -0.12, 0.99) - Axis 3: (-0.68, 0.72, 0.13) + Axis 1: (0.36, -0.49, 0.79) + Axis 2: (0.91, 0.01, -0.41) + Axis 3: (-0.19, -0.87, -0.45) Rotation applied: x=69.7°, y=19.5°, z=132.7°. diff --git a/50K/text/rot_230.txt b/50K/text/rot_230.txt index c8ff83b0d4b532c48ff4e0104faebb5199d5029f..d577c6e3dbf76ab3993535d2bda311d1a1789972 100644 --- a/50K/text/rot_230.txt +++ b/50K/text/rot_230.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-60.77, -31.49, 59.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.97, -12.88, 29.28) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.66, 0.15) - Axis 2: (0.25, 0.06, 0.97) - Axis 3: (0.63, 0.75, -0.21) + Axis 1: (0.55, 0.39, 0.74) + Axis 2: (-0.15, 0.91, -0.38) + Axis 3: (0.82, -0.10, -0.56) Rotation applied: x=62.9°, y=15.1°, z=-133.9°. diff --git a/50K/text/rot_231.txt b/50K/text/rot_231.txt index 69a815abde274f2ad21efeffea3e4531a154d49a..609a1b4b2625877144e9de031405d5ce94badc24 100644 --- a/50K/text/rot_231.txt +++ b/50K/text/rot_231.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (46.00, 75.97, -18.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (28.61, 36.86, -11.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.18, 0.09) - Axis 2: (0.18, 0.61, 0.77) - Axis 3: (-0.08, -0.77, 0.63) + Axis 1: (0.08, 0.16, 0.98) + Axis 2: (-0.52, 0.85, -0.10) + Axis 3: (0.85, 0.51, -0.15) Rotation applied: x=84.8°, y=66.2°, z=91.7°. diff --git a/50K/text/rot_232.txt b/50K/text/rot_232.txt index 3ac8126afe6d6397cf9b824558f7377b1614d073..a6c5cb22f22069b99acac02edbd0037a558d3b84 100644 --- a/50K/text/rot_232.txt +++ b/50K/text/rot_232.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (31.70, -58.85, 61.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (14.99, -35.42, 28.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, 0.90, 0.10) - Axis 2: (0.37, -0.07, -0.93) - Axis 3: (0.82, -0.43, 0.37) + Axis 1: (-0.71, 0.31, 0.63) + Axis 2: (0.70, 0.33, 0.63) + Axis 3: (0.01, -0.89, 0.45) Rotation applied: x=77.8°, y=5.6°, z=-24.5°. diff --git a/50K/text/rot_233.txt b/50K/text/rot_233.txt index 5b0a7441b023e2ccfc2427b5377f0d4c6cb45811..8b48066aee4bf039ca62b03cc17308d21125deb0 100644 --- a/50K/text/rot_233.txt +++ b/50K/text/rot_233.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (5.41, -62.64, -65.38) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (8.56, -33.46, -33.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.08, 0.35) - Axis 2: (0.32, -0.27, 0.91) - Axis 3: (-0.17, -0.96, -0.23) + Axis 1: (0.23, -0.71, 0.67) + Axis 2: (0.84, 0.50, 0.24) + Axis 3: (-0.50, 0.50, 0.71) Rotation applied: x=-129.3°, y=-12.5°, z=-90.4°. diff --git a/50K/text/rot_234.txt b/50K/text/rot_234.txt index 4218ceeb775e9776f708894bbacae2f191cea312..d46b817230b9a85821cf67a1ec823b0701814da0 100644 --- a/50K/text/rot_234.txt +++ b/50K/text/rot_234.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-13.10, 85.86, -26.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-8.56, 46.62, -8.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.48, 0.62) - Axis 2: (0.64, -0.15, 0.75) - Axis 3: (-0.45, -0.86, 0.22) + Axis 1: (-0.76, -0.31, -0.57) + Axis 2: (-0.48, -0.31, 0.82) + Axis 3: (-0.44, 0.90, 0.09) Rotation applied: x=-69.1°, y=-8.5°, z=45.0°. diff --git a/50K/text/rot_235.txt b/50K/text/rot_235.txt index fdaedd523fe4d1ff7f2bba2ce377667ef6c4ef0e..f17ea87a4bed0249fb2cf0166c7e728d509050e6 100644 --- a/50K/text/rot_235.txt +++ b/50K/text/rot_235.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (61.64, -2.57, 66.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (29.59, -5.73, 37.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.45, 0.82) - Axis 2: (0.13, 0.84, 0.52) - Axis 3: (0.92, -0.30, 0.25) + Axis 1: (0.32, -0.90, -0.30) + Axis 2: (0.90, 0.39, -0.19) + Axis 3: (0.29, -0.21, 0.93) Rotation applied: x=17.0°, y=1.2°, z=-40.6°. diff --git a/50K/text/rot_236.txt b/50K/text/rot_236.txt index e3a57d37bda0f4e62d82ceb52a8bf90e9e022251..bda6823d640e5434d272660a1981f491b98c068e 100644 --- a/50K/text/rot_236.txt +++ b/50K/text/rot_236.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (76.34, -48.35, -7.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (40.26, -24.47, -9.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.32, 0.94) - Axis 2: (0.03, 0.95, -0.32) - Axis 3: (0.99, 0.01, 0.14) + Axis 1: (0.52, 0.82, -0.25) + Axis 2: (-0.56, 0.11, -0.82) + Axis 3: (0.64, -0.57, -0.52) Rotation applied: x=141.5°, y=1.2°, z=26.4°. diff --git a/50K/text/rot_237.txt b/50K/text/rot_237.txt index 554dd73cc2d16fd7c2cf0209381789910bfb7b30..e0dae926fe51f0d99c3fe96a26b46f090624cfe2 100644 --- a/50K/text/rot_237.txt +++ b/50K/text/rot_237.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (25.08, 50.11, 71.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (16.28, 29.86, 34.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.52, 0.20) - Axis 2: (-0.48, 0.48, -0.74) - Axis 3: (-0.29, 0.71, 0.65) + Axis 1: (0.53, -0.78, 0.33) + Axis 2: (0.57, 0.04, -0.82) + Axis 3: (-0.63, -0.62, -0.47) Rotation applied: x=83.4°, y=-13.7°, z=119.8°. diff --git a/50K/text/rot_238.txt b/50K/text/rot_238.txt index 3100137683f557de7b51b773a5da322128cae943..b6974440ceefd9bec4f8fa273dfe30e6766d3b93 100644 --- a/50K/text/rot_238.txt +++ b/50K/text/rot_238.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (26.82, 82.13, 27.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (9.81, 43.38, 18.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.49, 0.46) - Axis 2: (-0.04, -0.72, 0.70) - Axis 3: (0.67, 0.50, 0.55) + Axis 1: (0.27, -0.36, 0.89) + Axis 2: (-0.95, -0.26, 0.18) + Axis 3: (-0.17, 0.89, 0.41) Rotation applied: x=-56.4°, y=-53.6°, z=10.8°. diff --git a/50K/text/rot_239.txt b/50K/text/rot_239.txt index 31e55c49e40944c81cb01c6437040401fcdf9d9f..bbaaedae3a4e3b0159d090b23c1d5c2e2aad1e2a 100644 --- a/50K/text/rot_239.txt +++ b/50K/text/rot_239.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-61.12, 58.05, 33.52) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.53, 29.77, 12.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.36, -0.72) - Axis 2: (0.32, 0.92, 0.20) - Axis 3: (0.74, -0.11, -0.66) + Axis 1: (0.67, 0.74, -0.12) + Axis 2: (-0.00, -0.16, -0.99) + Axis 3: (0.75, -0.66, 0.10) Rotation applied: x=127.8°, y=-29.9°, z=-158.0°. diff --git a/50K/text/rot_24.txt b/50K/text/rot_24.txt index 10475150d6e0b283e54d0ef81a0dad1658a9da69..0e67a6150b4153eb704e0a522edc9a4b53e77830 100644 --- a/50K/text/rot_24.txt +++ b/50K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (69.72, 44.82, -36.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (33.09, 26.30, -23.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, -0.34, 0.91) - Axis 2: (-0.74, 0.56, 0.39) - Axis 3: (0.64, 0.76, 0.12) + Axis 1: (0.34, -0.87, -0.36) + Axis 2: (0.83, 0.09, 0.55) + Axis 3: (-0.44, -0.49, 0.75) Rotation applied: x=179.3°, y=-16.8°, z=76.1°. diff --git a/50K/text/rot_240.txt b/50K/text/rot_240.txt index 3094fc27a961646e3def743da74a1edc647f83a9..0367efe2a351ea1b00af6b7aacb6d9dc4894bbde 100644 --- a/50K/text/rot_240.txt +++ b/50K/text/rot_240.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (73.15, -27.78, -45.89) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (41.49, -10.02, -22.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.75, 0.16) - Axis 2: (0.11, 0.12, 0.99) - Axis 3: (-0.76, 0.64, 0.00) + Axis 1: (-0.49, 0.18, -0.85) + Axis 2: (0.06, -0.97, -0.24) + Axis 3: (0.87, 0.17, -0.47) Rotation applied: x=-118.6°, y=-26.7°, z=-35.6°. diff --git a/50K/text/rot_241.txt b/50K/text/rot_241.txt index fa35f86418b8914c1fe2b8b4a959692316f8130f..1923b04f1c31867233bc3b26e0c22c2f5f0469f2 100644 --- a/50K/text/rot_241.txt +++ b/50K/text/rot_241.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (13.69, 78.27, 43.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (5.35, 38.80, 27.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.04, 0.84) - Axis 2: (0.48, -0.80, 0.35) - Axis 3: (0.69, 0.60, 0.41) + Axis 1: (-0.74, 0.40, -0.54) + Axis 2: (0.65, 0.65, -0.40) + Axis 3: (-0.19, 0.65, 0.74) Rotation applied: x=-26.6°, y=-31.3°, z=11.0°. diff --git a/50K/text/rot_242.txt b/50K/text/rot_242.txt index 7b74bc442e104c367e4c0d166efab0b6a57f4df6..69119e54469bc74208a8774b84465dae74c1389f 100644 --- a/50K/text/rot_242.txt +++ b/50K/text/rot_242.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-29.56, -82.21, 24.41) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-12.38, -43.02, 17.69) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.43, -0.66) - Axis 2: (-0.17, 0.75, 0.64) - Axis 3: (0.77, 0.51, -0.39) + Axis 1: (-0.50, 0.38, 0.77) + Axis 2: (0.86, 0.32, 0.40) + Axis 3: (0.09, -0.87, 0.49) Rotation applied: x=-48.8°, y=-39.5°, z=-171.9°. diff --git a/50K/text/rot_243.txt b/50K/text/rot_243.txt index fb3de07adcd2890ae31c23332874f49dbda362f8..d581cf02982791a0e685eba693bea73c297cccee 100644 --- a/50K/text/rot_243.txt +++ b/50K/text/rot_243.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-24.67, 22.38, 84.37) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-8.20, 9.28, 46.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.58, -0.68) - Axis 2: (0.89, 0.34, -0.31) - Axis 3: (-0.05, 0.74, 0.67) + Axis 1: (-0.77, -0.64, -0.08) + Axis 2: (-0.64, 0.76, 0.11) + Axis 3: (0.01, -0.14, 0.99) Rotation applied: x=22.4°, y=-26.5°, z=66.1°. diff --git a/50K/text/rot_244.txt b/50K/text/rot_244.txt index bd2d69f344fd4be565c9359d067821c5fdded23b..7cb894a889bb58fb9a9a59e21c583388ce7dee16 100644 --- a/50K/text/rot_244.txt +++ b/50K/text/rot_244.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (12.10, -9.88, 89.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (11.85, -3.38, 46.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.08, -0.23) - Axis 2: (0.17, 0.91, -0.38) - Axis 3: (0.18, -0.40, -0.90) + Axis 1: (0.09, 0.99, 0.12) + Axis 2: (0.81, -0.01, -0.58) + Axis 3: (-0.57, 0.15, -0.81) Rotation applied: x=54.5°, y=-38.6°, z=96.4°. diff --git a/50K/text/rot_245.txt b/50K/text/rot_245.txt index 46323a3cc6205b74277411e7f60033cc0ff037a9..3e7699dbcc60d2d9b39e416fa881b93d402ce5fa 100644 --- a/50K/text/rot_245.txt +++ b/50K/text/rot_245.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (89.68, -12.76, -4.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (46.64, -11.92, -0.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.69, -0.66) - Axis 2: (-0.58, -0.68, -0.45) - Axis 3: (0.76, -0.24, -0.61) + Axis 1: (0.12, 0.74, 0.66) + Axis 2: (0.51, 0.53, -0.68) + Axis 3: (0.85, -0.42, 0.31) Rotation applied: x=-7.6°, y=48.3°, z=-52.0°. diff --git a/50K/text/rot_246.txt b/50K/text/rot_246.txt index c39e2337bdf554757ecfb97eb29be10c6f977e71..d7970c19de53aa36128d37e2f14197695eb10114 100644 --- a/50K/text/rot_246.txt +++ b/50K/text/rot_246.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-22.07, -68.58, 55.11) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-11.18, -39.84, 24.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.78, -0.52) - Axis 2: (-0.88, 0.07, 0.48) - Axis 3: (0.34, -0.62, 0.71) + Axis 1: (-0.92, 0.39, 0.09) + Axis 2: (0.15, 0.13, 0.98) + Axis 3: (0.38, 0.91, -0.18) Rotation applied: x=106.2°, y=-24.7°, z=-39.4°. diff --git a/50K/text/rot_247.txt b/50K/text/rot_247.txt index 52ef11922d95910251035befac2b24ea88095cd0..7336f9beae202e2eb24d92df4643faff976e1f8d 100644 --- a/50K/text/rot_247.txt +++ b/50K/text/rot_247.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-33.62, 83.10, -13.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-14.47, 44.30, -12.07) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.54, 0.59) - Axis 2: (0.13, 0.66, 0.74) - Axis 3: (0.79, -0.52, 0.33) + Axis 1: (-0.47, -0.30, -0.83) + Axis 2: (-0.88, 0.22, 0.42) + Axis 3: (-0.05, -0.93, 0.37) Rotation applied: x=121.3°, y=38.9°, z=168.7°. diff --git a/50K/text/rot_248.txt b/50K/text/rot_248.txt index ed1fe7bf060f7a3649d7eaf8058f25b8957d9427..57ee500b1661e7a0522b8a4eb23d58435f6ed022 100644 --- a/50K/text/rot_248.txt +++ b/50K/text/rot_248.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-45.87, 11.80, -77.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-28.48, 2.93, -38.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.72, -0.13) - Axis 2: (-0.46, 0.28, 0.84) - Axis 3: (-0.57, 0.64, -0.52) + Axis 1: (0.70, -0.53, -0.47) + Axis 2: (0.23, 0.80, -0.56) + Axis 3: (-0.67, -0.28, -0.68) Rotation applied: x=-115.8°, y=4.6°, z=135.5°. diff --git a/50K/text/rot_249.txt b/50K/text/rot_249.txt index 7f682d9c21ef855530ff42e378c82a01a2f65dd8..9834093d19baf3aea77d5e80c9979921a7c4d134 100644 --- a/50K/text/rot_249.txt +++ b/50K/text/rot_249.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-47.44, -54.26, 55.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-21.89, -33.14, 27.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.95, 0.30) - Axis 2: (0.99, 0.01, 0.13) - Axis 3: (0.12, 0.30, -0.95) + Axis 1: (-0.81, 0.17, -0.57) + Axis 2: (-0.46, 0.42, 0.78) + Axis 3: (0.37, 0.89, -0.26) Rotation applied: x=114.2°, y=-64.4°, z=-36.3°. diff --git a/50K/text/rot_25.txt b/50K/text/rot_25.txt index 945f3904810494b1050d6111c75b890cd10a7850..e17295e19e96242c6b0fdbe51858fb9481bff9e7 100644 --- a/50K/text/rot_25.txt +++ b/50K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (51.43, -2.88, 74.67) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (26.07, 4.12, 40.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.91, -0.26) - Axis 2: (-0.95, 0.30, 0.12) - Axis 3: (0.03, -0.28, 0.96) + Axis 1: (0.80, -0.16, -0.58) + Axis 2: (0.14, -0.89, 0.43) + Axis 3: (0.59, 0.43, 0.69) Rotation applied: x=34.0°, y=-64.9°, z=-164.2°. diff --git a/50K/text/rot_250.txt b/50K/text/rot_250.txt index b9047d4b33ae0765c0f62578878880a64aee437e..749e8b1fbfc4b7aa14edcb238ee3aaee0c55f194 100644 --- a/50K/text/rot_250.txt +++ b/50K/text/rot_250.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (73.76, -51.58, -11.26) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.83, -29.75, -0.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.36, -0.87) - Axis 2: (-0.87, -0.48, 0.13) - Axis 3: (0.37, -0.80, -0.47) + Axis 1: (0.56, 0.82, 0.09) + Axis 2: (0.34, -0.13, -0.93) + Axis 3: (0.76, -0.55, 0.35) Rotation applied: x=-38.9°, y=21.4°, z=-94.2°. diff --git a/50K/text/rot_251.txt b/50K/text/rot_251.txt index 0cadb567d71d7a89f4836562fb0fe0edd242fb1d..08778f6699c552b5f66228a1f565f87afc0ffee3 100644 --- a/50K/text/rot_251.txt +++ b/50K/text/rot_251.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (43.43, -68.54, 40.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (27.91, -33.30, 20.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.00, 0.23) - Axis 2: (0.10, 0.90, 0.41) - Axis 3: (-0.21, 0.43, -0.88) + Axis 1: (0.23, 0.58, 0.78) + Axis 2: (0.53, 0.60, -0.60) + Axis 3: (0.81, -0.56, 0.17) Rotation applied: x=153.4°, y=-76.7°, z=8.5°. diff --git a/50K/text/rot_252.txt b/50K/text/rot_252.txt index d9fe84c83e41ed6d728cc962f250e6a240e2b5e5..824a52c06794f9a3ca0caadf2ed72c08e719a996 100644 --- a/50K/text/rot_252.txt +++ b/50K/text/rot_252.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-2.31, -73.10, 53.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (1.17, -41.69, 24.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, 0.84, 0.53) - Axis 2: (0.90, 0.27, -0.35) - Axis 3: (-0.44, 0.46, -0.77) + Axis 1: (-1.00, 0.02, -0.05) + Axis 2: (-0.04, 0.15, 0.99) + Axis 3: (0.03, 0.99, -0.15) Rotation applied: x=110.4°, y=-31.6°, z=-19.5°. diff --git a/50K/text/rot_253.txt b/50K/text/rot_253.txt index 435305e6f07cd5001127f98e0d95c9a14acef135..c5e2250e77acdd5075208f84e9cab5924e80a769 100644 --- a/50K/text/rot_253.txt +++ b/50K/text/rot_253.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (81.68, 36.64, 14.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (44.99, 14.17, 9.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.54, -0.65) - Axis 2: (-0.04, -0.78, -0.62) - Axis 3: (0.85, 0.31, -0.43) + Axis 1: (0.40, -0.55, -0.73) + Axis 2: (-0.23, -0.83, 0.50) + Axis 3: (0.89, 0.03, 0.46) Rotation applied: x=10.5°, y=42.4°, z=-6.4°. diff --git a/50K/text/rot_254.txt b/50K/text/rot_254.txt index f1e800ecba299dc067d2908c9de1d59c1aaa7241..236073965aaebc2fc40c255cd01ec3a791c40386 100644 --- a/50K/text/rot_254.txt +++ b/50K/text/rot_254.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-7.95, -60.96, -66.69) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-8.05, -28.70, -37.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.12, -0.50) - Axis 2: (0.28, 0.92, -0.27) - Axis 3: (0.43, -0.37, -0.82) + Axis 1: (-0.42, -0.63, 0.65) + Axis 2: (0.75, -0.64, -0.13) + Axis 3: (0.50, 0.44, 0.74) Rotation applied: x=177.4°, y=58.5°, z=10.4°. diff --git a/50K/text/rot_255.txt b/50K/text/rot_255.txt index eb41def1225ed352042b67e529b3ceb5af60c871..2a9741cbd4091839eda01d9600ed3667896535ad 100644 --- a/50K/text/rot_255.txt +++ b/50K/text/rot_255.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-48.13, -25.20, -72.64) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-23.14, -18.62, -37.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.81, -0.43) - Axis 2: (-0.15, -0.52, 0.84) - Axis 3: (0.91, 0.26, 0.33) + Axis 1: (-0.56, -0.61, 0.56) + Axis 2: (-0.81, 0.54, -0.23) + Axis 3: (0.16, 0.58, 0.80) Rotation applied: x=-133.9°, y=-5.6°, z=-151.8°. diff --git a/50K/text/rot_256.txt b/50K/text/rot_256.txt index 939d5c67831003c8025f21d8b897d5296ee52955..7f42172711cf354f4991ce3ce30e5deb2b5c5d52 100644 --- a/50K/text/rot_256.txt +++ b/50K/text/rot_256.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (42.43, -41.37, 68.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (17.28, -23.90, 38.04) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.21, 0.75) - Axis 2: (0.53, 0.58, 0.62) - Axis 3: (-0.56, 0.79, -0.26) + Axis 1: (-0.21, -0.90, -0.38) + Axis 2: (-0.98, 0.18, 0.10) + Axis 3: (0.02, -0.39, 0.92) Rotation applied: x=23.5°, y=3.3°, z=-74.9°. diff --git a/50K/text/rot_257.txt b/50K/text/rot_257.txt index 5a3fa275171bf34a945c91ad948761b26afac055..9288ad0eafb5d26c36a66abf76bbcaabcccc43aa 100644 --- a/50K/text/rot_257.txt +++ b/50K/text/rot_257.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-90.28, -7.91, -3.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-47.76, -4.70, 3.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.44, 0.82) - Axis 2: (0.36, 0.74, 0.56) - Axis 3: (0.86, -0.50, 0.11) + Axis 1: (-0.12, 0.88, 0.47) + Axis 2: (-0.46, 0.37, -0.81) + Axis 3: (0.88, 0.31, -0.36) Rotation applied: x=-52.0°, y=-9.0°, z=127.2°. diff --git a/50K/text/rot_258.txt b/50K/text/rot_258.txt index f9a4441bbd194134990b3c26febaefa9ed17823d..cbd6825f0aa34aad88cda21827ddc9edd3e9960d 100644 --- a/50K/text/rot_258.txt +++ b/50K/text/rot_258.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-12.70, 20.49, -87.45) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-9.81, 15.44, -44.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.59, -0.12) - Axis 2: (-0.43, -0.70, -0.57) - Axis 3: (0.42, 0.40, -0.81) + Axis 1: (-0.55, -0.83, -0.09) + Axis 2: (0.66, -0.37, -0.66) + Axis 3: (-0.51, 0.42, -0.74) Rotation applied: x=-116.3°, y=27.6°, z=49.4°. diff --git a/50K/text/rot_259.txt b/50K/text/rot_259.txt index f2e7f34010077061616604012804c2d512944893..053e8fe95c58cbbc3f4be36569e7c0cf10de811e 100644 --- a/50K/text/rot_259.txt +++ b/50K/text/rot_259.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (60.81, -67.26, -2.38) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (34.65, -32.91, -5.78) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.06, 0.90) - Axis 2: (0.36, 0.93, 0.11) - Axis 3: (0.82, -0.37, 0.43) + Axis 1: (0.73, 0.62, 0.27) + Axis 2: (-0.14, 0.53, -0.84) + Axis 3: (0.67, -0.58, -0.47) Rotation applied: x=155.6°, y=-25.9°, z=6.0°. diff --git a/50K/text/rot_26.txt b/50K/text/rot_26.txt index e0bcb75e385469a606915acd9f3b2093fe205c8c..1a08efeebb9e36a055eb54146abba359a151eed3 100644 --- a/50K/text/rot_26.txt +++ b/50K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (57.29, -21.18, -67.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (25.71, -11.65, -38.99) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.48, -0.74) - Axis 2: (0.59, -0.80, 0.15) - Axis 3: (0.66, 0.37, -0.66) + Axis 1: (-0.21, 0.85, -0.48) + Axis 2: (0.95, 0.29, 0.10) + Axis 3: (0.22, -0.44, -0.87) Rotation applied: x=174.7°, y=40.3°, z=65.3°. diff --git a/50K/text/rot_260.txt b/50K/text/rot_260.txt index 548b3ada368c952d2caa34662735ff1b981db560..9489b53593855fc76dbd40c00cb40698319e0c01 100644 --- a/50K/text/rot_260.txt +++ b/50K/text/rot_260.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (2.08, -90.54, 5.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-1.13, -48.05, -2.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.42, -0.65) - Axis 2: (-0.50, -0.42, 0.76) - Axis 3: (-0.59, 0.81, 0.06) + Axis 1: (0.70, -0.05, -0.71) + Axis 2: (0.63, -0.41, 0.65) + Axis 3: (-0.32, -0.91, -0.26) Rotation applied: x=117.1°, y=23.2°, z=-34.8°. diff --git a/50K/text/rot_261.txt b/50K/text/rot_261.txt index 71afe660b688a0ed8c72036ce9128252091cc93b..38b0cf0f8b3009bfd99c229b2b7b94b9061d7e2b 100644 --- a/50K/text/rot_261.txt +++ b/50K/text/rot_261.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (70.39, 11.82, -55.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.36, 10.09, -25.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.87, -0.17) - Axis 2: (0.21, -0.29, 0.93) - Axis 3: (0.86, -0.39, -0.32) + Axis 1: (-0.63, 0.41, -0.66) + Axis 2: (0.20, -0.73, -0.65) + Axis 3: (0.75, 0.54, -0.37) Rotation applied: x=-98.2°, y=-8.1°, z=-29.4°. diff --git a/50K/text/rot_262.txt b/50K/text/rot_262.txt index 8c1e9c847a296afe16235de5714f3e1ef775c504..967163d85138fd62b652bb25a999290c5de828ff 100644 --- a/50K/text/rot_262.txt +++ b/50K/text/rot_262.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-47.31, -39.57, -66.51) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-26.17, -15.63, -37.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.64, -0.41) - Axis 2: (0.75, 0.59, -0.28) - Axis 3: (-0.07, 0.49, 0.87) + Axis 1: (0.66, 0.30, -0.68) + Axis 2: (0.21, -0.95, -0.21) + Axis 3: (0.72, 0.00, 0.70) Rotation applied: x=-178.3°, y=63.8°, z=-22.3°. diff --git a/50K/text/rot_263.txt b/50K/text/rot_263.txt index f0a078c6358ed329d77af847c59d1c44a244dbaa..6b42e1ff1da2ae11135a65f1e7f64edfdb901b23 100644 --- a/50K/text/rot_263.txt +++ b/50K/text/rot_263.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (68.51, -59.33, -3.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (34.95, -32.22, -7.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.63, 0.77) - Axis 2: (0.04, 0.77, -0.64) - Axis 3: (0.99, -0.10, -0.06) + Axis 1: (-0.52, -0.60, 0.61) + Axis 2: (0.72, 0.08, 0.69) + Axis 3: (0.46, -0.80, -0.39) Rotation applied: x=126.9°, y=19.7°, z=16.7°. diff --git a/50K/text/rot_264.txt b/50K/text/rot_264.txt index 5f9e3913cb560c4753eea2dc35d77a505849c9e7..d1a758a740e94a1327bac050959b6b500330375d 100644 --- a/50K/text/rot_264.txt +++ b/50K/text/rot_264.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-24.57, -6.11, 87.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-17.53, -6.43, 44.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.23, 0.09) - Axis 2: (-0.16, 0.86, 0.48) - Axis 3: (-0.19, 0.45, -0.87) + Axis 1: (-0.19, 0.98, -0.01) + Axis 2: (0.71, 0.15, 0.69) + Axis 3: (0.68, 0.13, -0.72) Rotation applied: x=65.4°, y=-33.5°, z=-73.0°. diff --git a/50K/text/rot_265.txt b/50K/text/rot_265.txt index 9a12a1c8dd4f4731d9ea1dd4e39755ecaba658a2..ed1c2d66630ea48673eadbb6166779ba309098ea 100644 --- a/50K/text/rot_265.txt +++ b/50K/text/rot_265.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-72.88, -53.37, -8.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-40.94, -25.32, 0.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.01, 0.84) - Axis 2: (-0.15, 0.98, -0.08) - Axis 3: (0.83, 0.17, 0.53) + Axis 1: (-0.56, 0.77, -0.30) + Axis 2: (-0.15, -0.45, -0.88) + Axis 3: (0.82, 0.45, -0.37) Rotation applied: x=-29.7°, y=31.0°, z=159.7°. diff --git a/50K/text/rot_266.txt b/50K/text/rot_266.txt index de010d2134b9ed47e9fa797f1f9deba34d550346..ee3fdd05dfd9f2dc7e2d35291fa1060e770e4d59 100644 --- a/50K/text/rot_266.txt +++ b/50K/text/rot_266.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-76.76, 47.28, 10.03) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-37.91, 29.53, 2.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, 0.98, -0.02) - Axis 2: (0.36, -0.08, -0.93) - Axis 3: (0.92, -0.15, 0.37) + Axis 1: (-0.13, 0.04, -0.99) + Axis 2: (0.85, 0.51, -0.09) + Axis 3: (0.51, -0.86, -0.10) Rotation applied: x=74.1°, y=48.7°, z=171.9°. diff --git a/50K/text/rot_267.txt b/50K/text/rot_267.txt index 6f71a38c42912c23f8775aadf2089abb5672514c..d24bb9f48bf0aa225f3102c6392f4b6e7b9258f6 100644 --- a/50K/text/rot_267.txt +++ b/50K/text/rot_267.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (17.32, -87.85, -14.49) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (6.51, -45.94, -12.81) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.38, -0.69) - Axis 2: (-0.36, -0.65, 0.67) - Axis 3: (-0.70, 0.66, 0.26) + Axis 1: (-0.63, -0.22, 0.74) + Axis 2: (0.75, -0.42, 0.52) + Axis 3: (-0.19, -0.88, -0.43) Rotation applied: x=127.0°, y=32.4°, z=-20.1°. diff --git a/50K/text/rot_268.txt b/50K/text/rot_268.txt index 61d1767094b05892087886276af98157d1d219c3..0642f160a8a6b50411e04fee1f505fbc86e6c9e5 100644 --- a/50K/text/rot_268.txt +++ b/50K/text/rot_268.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (44.88, -61.89, -48.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (21.01, -30.72, -30.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, 0.18, 0.87) - Axis 2: (0.12, 0.96, -0.27) - Axis 3: (0.88, -0.23, -0.42) + Axis 1: (-0.52, -0.71, 0.47) + Axis 2: (-0.85, 0.36, -0.38) + Axis 3: (-0.10, 0.60, 0.79) Rotation applied: x=158.8°, y=29.5°, z=15.7°. diff --git a/50K/text/rot_269.txt b/50K/text/rot_269.txt index aedb37d3e965d4846bbcfb760c6b75bac963cf14..fa316026ae5181e2654236a8581a129103ad8a42 100644 --- a/50K/text/rot_269.txt +++ b/50K/text/rot_269.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-55.86, 71.44, -2.14) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.15, 40.92, -3.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, 0.86, -0.02) - Axis 2: (0.42, -0.27, -0.87) - Axis 3: (0.75, -0.43, 0.50) + Axis 1: (-0.02, -0.01, 1.00) + Axis 2: (0.98, 0.18, 0.02) + Axis 3: (-0.18, 0.98, 0.01) Rotation applied: x=73.9°, y=57.1°, z=151.3°. diff --git a/50K/text/rot_27.txt b/50K/text/rot_27.txt index 7e8d4823828d9cc146e02d2a8d742d06b2b7e4e8..19093dfcc3b721235114a84c2146845ce62bb70b 100644 --- a/50K/text/rot_27.txt +++ b/50K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-58.86, -68.23, 10.35) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-30.87, -35.19, 11.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.38, 0.93) - Axis 2: (-0.27, 0.89, 0.37) - Axis 3: (0.96, 0.27, 0.07) + Axis 1: (0.71, -0.63, -0.33) + Axis 2: (0.57, 0.24, 0.78) + Axis 3: (-0.41, -0.74, 0.53) Rotation applied: x=-39.6°, y=-6.1°, z=170.0°. diff --git a/50K/text/rot_270.txt b/50K/text/rot_270.txt index 61510188746ae4a92e9df8ec30bc9d1531d4cf43..d1e9fef1256501be761d2f779d33b7b823692895 100644 --- a/50K/text/rot_270.txt +++ b/50K/text/rot_270.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (47.24, -29.72, -71.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (20.46, -19.10, -39.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.88, -0.32) - Axis 2: (-0.89, 0.42, -0.19) - Axis 3: (-0.30, -0.22, 0.93) + Axis 1: (-0.64, 0.44, -0.63) + Axis 2: (0.74, 0.58, -0.34) + Axis 3: (-0.22, 0.69, 0.69) Rotation applied: x=-160.4°, y=65.5°, z=109.0°. diff --git a/50K/text/rot_271.txt b/50K/text/rot_271.txt index 8af92713b2ed60b49a6bda5c441382219443db42..25bcedc452244e989a935bc305077d48c065ffad 100644 --- a/50K/text/rot_271.txt +++ b/50K/text/rot_271.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-33.64, 80.98, -23.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-22.93, 41.08, -10.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.03, -0.09) - Axis 2: (-0.08, -0.26, 0.96) - Axis 3: (-0.06, 0.96, 0.26) + Axis 1: (-0.14, 0.24, 0.96) + Axis 2: (0.65, 0.76, -0.10) + Axis 3: (0.75, -0.61, 0.26) Rotation applied: x=-115.1°, y=-42.0°, z=96.3°. diff --git a/50K/text/rot_272.txt b/50K/text/rot_272.txt index 14bded57a189f67a327403a6b77e2c3262333dec..7f1c4c271ff9fecc8ca286d1cd16749da6dc167e 100644 --- a/50K/text/rot_272.txt +++ b/50K/text/rot_272.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-87.96, -2.78, -21.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-47.75, -1.26, -5.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.31, 0.77) - Axis 2: (0.30, 0.78, 0.54) - Axis 3: (0.77, -0.53, 0.34) + Axis 1: (-0.14, 0.93, 0.33) + Axis 2: (-0.26, 0.29, -0.92) + Axis 3: (0.96, 0.21, -0.20) Rotation applied: x=-57.9°, y=3.5°, z=123.2°. diff --git a/50K/text/rot_273.txt b/50K/text/rot_273.txt index facfdeb79c50c012f38b6629014d2e338200926e..3399546883e5e262aa1098e76f2848c107aa73ba 100644 --- a/50K/text/rot_273.txt +++ b/50K/text/rot_273.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (6.70, 78.19, 45.49) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (6.54, 43.49, 19.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.55, 0.34) - Axis 2: (0.43, -0.04, 0.90) - Axis 3: (-0.48, 0.83, 0.27) + Axis 1: (0.58, -0.47, 0.67) + Axis 2: (0.68, -0.18, -0.71) + Axis 3: (-0.45, -0.87, -0.21) Rotation applied: x=91.8°, y=10.0°, z=129.8°. diff --git a/50K/text/rot_274.txt b/50K/text/rot_274.txt index a5e0fee810b98538be72973cd1b7608627b5eaf0..6ae87420d99eb63659032996471e058384608e2a 100644 --- a/50K/text/rot_274.txt +++ b/50K/text/rot_274.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (71.64, -3.05, 55.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (36.49, 3.73, 31.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.92, -0.27) - Axis 2: (-0.89, 0.16, 0.42) - Axis 3: (0.35, -0.36, 0.87) + Axis 1: (-0.59, -0.00, 0.80) + Axis 2: (-0.35, 0.90, -0.26) + Axis 3: (0.72, 0.43, 0.54) Rotation applied: x=-14.3°, y=-74.2°, z=-111.7°. diff --git a/50K/text/rot_275.txt b/50K/text/rot_275.txt index 965f72fd2a6fbbb0237f453e49d8edb7af801a16..ace29069120b9212f4a243aac4d1714766c9e022 100644 --- a/50K/text/rot_275.txt +++ b/50K/text/rot_275.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (12.19, 7.78, -89.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (6.87, -1.67, -47.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.81, 0.38) - Axis 2: (0.77, 0.56, -0.30) - Axis 3: (0.46, -0.16, 0.88) + Axis 1: (0.88, 0.45, 0.18) + Axis 2: (0.33, -0.83, 0.44) + Axis 3: (0.35, -0.33, -0.88) Rotation applied: x=-137.9°, y=39.7°, z=-171.3°. diff --git a/50K/text/rot_276.txt b/50K/text/rot_276.txt index 912c7ba7ee2affd25d6f15bc8f38d3cdd0809732..e6649eebbe1ba2efadfcb7d0f4d33691f8a691a1 100644 --- a/50K/text/rot_276.txt +++ b/50K/text/rot_276.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (75.32, 19.45, -46.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.79, 4.83, -26.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.83, 0.24) - Axis 2: (0.78, 0.32, 0.53) - Axis 3: (-0.36, -0.45, 0.81) + Axis 1: (0.49, 0.09, 0.87) + Axis 2: (0.18, 0.96, -0.20) + Axis 3: (0.85, -0.26, -0.45) Rotation applied: x=140.0°, y=74.8°, z=98.9°. diff --git a/50K/text/rot_277.txt b/50K/text/rot_277.txt index 1492ebea7e59ebd1a73ec00a6181f15b1fa08401..87e9bc68a43eb20bc1aa193d65ff4c2026a7bfb2 100644 --- a/50K/text/rot_277.txt +++ b/50K/text/rot_277.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-34.34, -82.55, 15.29) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-19.56, -43.92, 2.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.26, -0.71) - Axis 2: (-0.72, -0.07, 0.69) - Axis 3: (0.23, -0.96, 0.14) + Axis 1: (0.71, -0.43, -0.56) + Axis 2: (0.33, -0.50, 0.80) + Axis 3: (0.62, 0.76, 0.21) Rotation applied: x=118.1°, y=10.7°, z=-57.1°. diff --git a/50K/text/rot_278.txt b/50K/text/rot_278.txt index 74b5d62d9691e138b99d33f2fa78a382fa4f2012..700ee472dd24a2657a3934ac7447a596831a9923 100644 --- a/50K/text/rot_278.txt +++ b/50K/text/rot_278.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-87.22, -12.29, 21.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.72, -5.36, 16.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.21, 0.97) - Axis 2: (0.40, 0.89, 0.23) - Axis 3: (0.91, -0.41, 0.01) + Axis 1: (-0.10, 0.97, 0.23) + Axis 2: (-0.68, 0.10, -0.73) + Axis 3: (0.73, 0.23, -0.64) Rotation applied: x=-30.6°, y=-5.2°, z=128.9°. diff --git a/50K/text/rot_279.txt b/50K/text/rot_279.txt index 503431641cd8276b0584e80ea40b603d8140238b..c9583e748a7d2e3c47fb65f75f5bb3465d0afc5a 100644 --- a/50K/text/rot_279.txt +++ b/50K/text/rot_279.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (1.26, 71.09, -56.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-5.12, 37.75, -29.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.12, -0.45) - Axis 2: (0.43, -0.14, -0.89) - Axis 3: (0.17, 0.98, -0.07) + Axis 1: (-0.33, 0.61, 0.72) + Axis 2: (0.85, 0.53, -0.06) + Axis 3: (-0.42, 0.59, -0.69) Rotation applied: x=-136.8°, y=-20.3°, z=92.6°. diff --git a/50K/text/rot_28.txt b/50K/text/rot_28.txt index 993ae33ad82a6c8269ac1913315973f106eb6b17..597eb43965964f54b5c8b7baaf4f8f8b4e4f743b 100644 --- a/50K/text/rot_28.txt +++ b/50K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (62.60, 38.46, 53.19) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (35.11, 23.12, 23.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.33, 0.53) - Axis 2: (-0.60, 0.62, -0.50) - Axis 3: (0.17, 0.71, 0.68) + Axis 1: (-0.42, 0.90, -0.12) + Axis 2: (0.19, -0.05, -0.98) + Axis 3: (0.89, 0.43, 0.15) Rotation applied: x=106.9°, y=-22.2°, z=98.3°. diff --git a/50K/text/rot_280.txt b/50K/text/rot_280.txt index da1083726bf85589fdf05a56e55dcfd63cfbc871..17ef4ab2b077c2a4e429637215cc6b7a7725f223 100644 --- a/50K/text/rot_280.txt +++ b/50K/text/rot_280.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-13.44, -62.78, 64.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-1.34, -33.77, 34.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.59, -0.10) - Axis 2: (0.56, 0.79, 0.26) - Axis 3: (-0.23, -0.15, 0.96) + Axis 1: (0.40, 0.59, 0.70) + Axis 2: (0.87, -0.02, -0.49) + Axis 3: (-0.28, 0.81, -0.52) Rotation applied: x=45.7°, y=-76.3°, z=78.8°. diff --git a/50K/text/rot_281.txt b/50K/text/rot_281.txt index b547d12c892b80a87b0bcdd1cf86de26b29b404f..dab67b2468df6a96f86e3dabdd04eaf415900f15 100644 --- a/50K/text/rot_281.txt +++ b/50K/text/rot_281.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (14.95, 86.23, -23.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (5.59, 44.38, -17.79) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, -0.10, 0.99) - Axis 2: (0.94, 0.32, 0.05) - Axis 3: (-0.33, 0.94, 0.09) + Axis 1: (0.98, -0.18, 0.04) + Axis 2: (0.10, 0.67, 0.73) + Axis 3: (-0.16, -0.72, 0.68) Rotation applied: x=156.6°, y=-3.6°, z=136.4°. diff --git a/50K/text/rot_282.txt b/50K/text/rot_282.txt index 292cdd582a7e80f207e918e2a60b36a878280ba8..04b0f4210ac464daa0215979233f777979d3f7c1 100644 --- a/50K/text/rot_282.txt +++ b/50K/text/rot_282.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (74.11, 52.30, -0.86) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.67, 26.57, -6.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.20, 0.79) - Axis 2: (0.74, -0.26, 0.62) - Axis 3: (-0.33, -0.94, -0.00) + Axis 1: (-0.46, 0.68, -0.57) + Axis 2: (-0.10, -0.67, -0.73) + Axis 3: (0.88, 0.28, -0.38) Rotation applied: x=127.0°, y=16.1°, z=92.7°. diff --git a/50K/text/rot_283.txt b/50K/text/rot_283.txt index 930f82c61ee7267375f412e65ff1c49ed5a43245..f6b71999ca0eeb338e17f6168e393d358c709770 100644 --- a/50K/text/rot_283.txt +++ b/50K/text/rot_283.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (40.36, 76.33, -27.79) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (16.84, 41.24, -18.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, 0.29, -0.89) - Axis 2: (0.92, -0.09, -0.38) - Axis 3: (0.19, 0.95, 0.23) + Axis 1: (-0.72, 0.56, 0.41) + Axis 2: (0.68, 0.42, 0.61) + Axis 3: (-0.17, -0.72, 0.68) Rotation applied: x=176.5°, y=-22.8°, z=105.6°. diff --git a/50K/text/rot_284.txt b/50K/text/rot_284.txt index 296b892ba5c8504fc610e03d0190b63d87de0677..887c2e3370627a25daad558c46f53fc59be29710 100644 --- a/50K/text/rot_284.txt +++ b/50K/text/rot_284.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-24.02, 24.73, 83.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-7.46, 15.50, 44.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.18, -0.57) - Axis 2: (-0.28, -0.73, 0.62) - Axis 3: (-0.53, 0.66, 0.54) + Axis 1: (-0.01, -0.97, 0.26) + Axis 2: (0.98, -0.06, -0.20) + Axis 3: (0.21, 0.25, 0.95) Rotation applied: x=36.3°, y=-11.0°, z=110.8°. diff --git a/50K/text/rot_285.txt b/50K/text/rot_285.txt index bfc176f44245e8770dd8a944d64155557d9b3239..774e8c2ec2571478a44f034722c5f9ae236325a2 100644 --- a/50K/text/rot_285.txt +++ b/50K/text/rot_285.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (57.17, 70.40, 1.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (32.61, 35.19, -3.95) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.18, 0.54) - Axis 2: (0.57, 0.10, 0.82) - Axis 3: (-0.10, -0.98, 0.18) + Axis 1: (0.41, -0.39, 0.82) + Axis 2: (-0.28, 0.81, 0.52) + Axis 3: (0.87, 0.44, -0.23) Rotation applied: x=112.1°, y=32.4°, z=102.2°. diff --git a/50K/text/rot_286.txt b/50K/text/rot_286.txt index d9bb45a27ab0fb80aad90d75d69519fd65ca9c4c..dad2715d87c3da03b9c8e066ba4cc0992a1ca2b4 100644 --- a/50K/text/rot_286.txt +++ b/50K/text/rot_286.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-5.62, -68.28, -59.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (2.65, -37.17, -30.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.25, 0.36) - Axis 2: (0.30, -0.23, 0.92) - Axis 3: (0.31, 0.94, 0.13) + Axis 1: (0.15, -0.67, 0.72) + Axis 2: (0.90, 0.39, 0.18) + Axis 3: (-0.40, 0.63, 0.67) Rotation applied: x=-130.2°, y=-17.7°, z=-98.5°. diff --git a/50K/text/rot_287.txt b/50K/text/rot_287.txt index 145315b7d0d66377575cdcb96a58892d57e81a8b..cef1654f1e888dbe6135741a99f949535d3061a6 100644 --- a/50K/text/rot_287.txt +++ b/50K/text/rot_287.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (57.77, 57.54, -39.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (28.24, 28.93, -26.12) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.22, 0.97) - Axis 2: (0.97, -0.16, 0.17) - Axis 3: (0.19, 0.96, -0.20) + Axis 1: (0.75, -0.60, 0.28) + Axis 2: (0.38, 0.74, 0.56) + Axis 3: (0.54, 0.32, -0.78) Rotation applied: x=158.4°, y=14.2°, z=106.8°. diff --git a/50K/text/rot_288.txt b/50K/text/rot_288.txt index 274f677a6ae5c4409866e92e3c8d98e29008d553..e58d7d7794d6b4f1a900de776cc1480966b086db 100644 --- a/50K/text/rot_288.txt +++ b/50K/text/rot_288.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (3.46, 35.87, 83.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (5.58, 14.78, 45.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.67, -0.67) - Axis 2: (0.87, -0.08, -0.49) - Axis 3: (0.38, 0.74, 0.55) + Axis 1: (-0.95, -0.27, 0.13) + Axis 2: (-0.26, 0.96, 0.10) + Axis 3: (-0.15, 0.06, -0.99) Rotation applied: x=27.6°, y=-15.3°, z=40.5°. diff --git a/50K/text/rot_289.txt b/50K/text/rot_289.txt index 0169ef5f8e2825110847ab3f80c1827f0156a48f..e4e81c76f607edf7f57d491a7e872d81027cfb08 100644 --- a/50K/text/rot_289.txt +++ b/50K/text/rot_289.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (29.08, -44.43, -73.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (20.18, -20.24, -38.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.52, 0.49) - Axis 2: (-0.59, 0.03, -0.81) - Axis 3: (-0.41, 0.85, 0.33) + Axis 1: (0.74, -0.43, 0.52) + Axis 2: (0.39, 0.90, 0.18) + Axis 3: (0.55, -0.07, -0.83) Rotation applied: x=-137.6°, y=-4.4°, z=-51.0°. diff --git a/50K/text/rot_29.txt b/50K/text/rot_29.txt index 0e4c24bfef3499133e3d60227cd7738f3d0cba31..43798ec722d99c096eb7162c2539ce96dbd40d6b 100644 --- a/50K/text/rot_29.txt +++ b/50K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-23.99, 17.08, -85.80) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-14.11, 3.43, -45.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.00, 0.84, 0.55) - Axis 2: (0.70, 0.39, -0.59) - Axis 3: (0.71, -0.39, 0.59) + Axis 1: (-0.96, -0.18, 0.21) + Axis 2: (-0.23, 0.94, -0.24) + Axis 3: (-0.16, -0.28, -0.95) Rotation applied: x=-142.8°, y=14.3°, z=169.7°. diff --git a/50K/text/rot_290.txt b/50K/text/rot_290.txt index 47c6b46232e3198ff87d3f400680064b492cfab7..37ebb7eaec6985aea03885cd6c1536b6f05647fd 100644 --- a/50K/text/rot_290.txt +++ b/50K/text/rot_290.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (19.10, 68.70, -56.07) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (5.55, 39.17, -27.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.59, -0.14) - Axis 2: (-0.02, 0.21, 0.98) - Axis 3: (0.60, 0.78, -0.16) + Axis 1: (-0.25, -0.59, -0.77) + Axis 2: (0.93, 0.06, -0.35) + Axis 3: (0.26, -0.81, 0.53) Rotation applied: x=-116.7°, y=-18.0°, z=56.0°. diff --git a/50K/text/rot_291.txt b/50K/text/rot_291.txt index 073d2fca950d15be5fedeb985c335d4b2c406bdc..1fc1aa390e334e71fa6c2d7ea26e24b60b1f48f6 100644 --- a/50K/text/rot_291.txt +++ b/50K/text/rot_291.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-37.74, 81.42, -13.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-22.00, 41.08, -12.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, -0.16, 0.97) - Axis 2: (0.62, 0.79, 0.01) - Axis 3: (0.76, -0.60, -0.25) + Axis 1: (0.92, 0.39, -0.08) + Axis 2: (-0.17, 0.57, 0.81) + Axis 3: (0.36, -0.73, 0.59) Rotation applied: x=154.6°, y=-12.8°, z=170.1°. diff --git a/50K/text/rot_292.txt b/50K/text/rot_292.txt index 2caaf4f9e1a08880a53c985e0251e6aeda461099..79bae4e52273529e0c4bbfddfa961c40a4842529 100644 --- a/50K/text/rot_292.txt +++ b/50K/text/rot_292.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (82.85, 2.33, -36.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (45.46, -2.74, -15.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.34, -0.64) - Axis 2: (0.46, 0.89, -0.02) - Axis 3: (0.56, -0.31, -0.77) + Axis 1: (0.10, 0.94, 0.34) + Axis 2: (0.08, 0.33, -0.94) + Axis 3: (0.99, -0.12, 0.04) Rotation applied: x=-48.5°, y=42.8°, z=-67.2°. diff --git a/50K/text/rot_293.txt b/50K/text/rot_293.txt index 6678b14ef5b848f0bafc9d59846e6005683f555d..a1bcbf031ac4d1f6aec2e8375edac43be8546d95 100644 --- a/50K/text/rot_293.txt +++ b/50K/text/rot_293.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-11.48, -88.89, -13.97) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-8.00, -47.43, -1.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.50, 0.86) - Axis 2: (0.81, -0.52, -0.28) - Axis 3: (0.59, 0.69, 0.42) + Axis 1: (-0.99, 0.09, 0.07) + Axis 2: (0.09, 0.31, 0.95) + Axis 3: (0.07, 0.95, -0.32) Rotation applied: x=-45.2°, y=14.6°, z=-157.3°. diff --git a/50K/text/rot_294.txt b/50K/text/rot_294.txt index 8defbb51dcf2507e2364891070d851e95e478e76..5388fcc63156ac7d1eccab0725e982d28ff02f98 100644 --- a/50K/text/rot_294.txt +++ b/50K/text/rot_294.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-77.24, 46.15, 11.46) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-40.09, 23.89, 11.79) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, -0.16, 0.91) - Axis 2: (-0.82, -0.38, -0.42) - Axis 3: (-0.42, 0.91, -0.02) + Axis 1: (-0.49, -0.77, -0.40) + Axis 2: (0.31, -0.58, 0.75) + Axis 3: (0.81, -0.25, -0.53) Rotation applied: x=-41.2°, y=-10.2°, z=89.7°. diff --git a/50K/text/rot_295.txt b/50K/text/rot_295.txt index ff3e28312982d62284578fa43c9080906024ac48..ba4ef36b0d4b81edeb461dae286df01d8b674368 100644 --- a/50K/text/rot_295.txt +++ b/50K/text/rot_295.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-54.78, -69.68, 19.30) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-29.87, -34.46, 15.42) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.11, 0.99) - Axis 2: (-0.40, 0.91, 0.06) - Axis 3: (0.91, 0.39, 0.15) + Axis 1: (0.80, -0.60, -0.02) + Axis 2: (0.40, 0.50, 0.77) + Axis 3: (-0.45, -0.62, 0.64) Rotation applied: x=-25.2°, y=6.2°, z=175.7°. diff --git a/50K/text/rot_296.txt b/50K/text/rot_296.txt index b7d43946f4460076df201668551347a9af3df822..662757554323b6f355f48c923c3c8e2121fb519a 100644 --- a/50K/text/rot_296.txt +++ b/50K/text/rot_296.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-24.22, 26.00, 83.46) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-11.37, 8.45, 46.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.79, -0.58) - Axis 2: (0.94, -0.33, -0.11) - Axis 3: (-0.28, -0.52, -0.80) + Axis 1: (-0.95, 0.06, -0.32) + Axis 2: (-0.01, 0.98, 0.20) + Axis 3: (0.32, 0.19, -0.93) Rotation applied: x=20.6°, y=-41.4°, z=25.2°. diff --git a/50K/text/rot_297.txt b/50K/text/rot_297.txt index 07d3485df43ae10af374068aa39a4076498c1729..7628aac6abc1c4583c8e69f7f9ff16d1c3b4b1a8 100644 --- a/50K/text/rot_297.txt +++ b/50K/text/rot_297.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-31.24, 53.33, -66.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-11.08, 28.61, -37.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.56, 0.39) - Axis 2: (0.48, -0.83, -0.28) - Axis 3: (-0.48, 0.01, -0.88) + Axis 1: (-0.21, 0.69, 0.69) + Axis 2: (0.97, 0.07, 0.23) + Axis 3: (-0.11, -0.72, 0.69) Rotation applied: x=-177.2°, y=64.9°, z=-119.6°. diff --git a/50K/text/rot_298.txt b/50K/text/rot_298.txt index 06e80d8ea7439d68974bd56f1bd2c5f0bdeb0d01..9e4330a9666775a767049bbb5605bd4c94709ffc 100644 --- a/50K/text/rot_298.txt +++ b/50K/text/rot_298.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (29.77, 27.86, -81.03) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (10.69, 12.98, -45.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.45, -0.74) - Axis 2: (-0.85, 0.41, 0.33) - Axis 3: (-0.16, -0.80, 0.58) + Axis 1: (-0.69, 0.73, -0.03) + Axis 2: (0.73, 0.69, -0.02) + Axis 3: (-0.01, 0.03, 1.00) Rotation applied: x=-161.4°, y=21.3°, z=105.6°. diff --git a/50K/text/rot_299.txt b/50K/text/rot_299.txt index ad177d77f9709cbe19d022079398604057d792ff..59705f6d1f6dc64eeacda472bcbd0e81b8fb473c 100644 --- a/50K/text/rot_299.txt +++ b/50K/text/rot_299.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (26.30, -23.39, -83.60) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (9.20, -9.66, -46.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.02, -0.64) - Axis 2: (-0.12, 0.98, 0.18) - Axis 3: (0.63, 0.21, -0.75) + Axis 1: (-0.17, -0.96, 0.24) + Axis 2: (0.97, -0.21, -0.14) + Axis 3: (0.18, 0.21, 0.96) Rotation applied: x=-160.5°, y=35.5°, z=51.3°. diff --git a/50K/text/rot_3.txt b/50K/text/rot_3.txt index e22d8aff0e81bd69365c7497f6d2d77b9a68709b..bfa91ad8d9abaf9c5a5018dc905644caa161f477 100644 --- a/50K/text/rot_3.txt +++ b/50K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-26.10, 48.75, 71.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-19.26, 25.37, 36.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.43, -0.16) - Axis 2: (0.42, 0.90, 0.11) - Axis 3: (-0.19, -0.03, 0.98) + Axis 1: (-0.49, -0.78, 0.38) + Axis 2: (0.60, 0.01, 0.80) + Axis 3: (0.63, -0.62, -0.47) Rotation applied: x=87.4°, y=-55.6°, z=-128.7°. diff --git a/50K/text/rot_30.txt b/50K/text/rot_30.txt index 2b965e96f338c9b95761c6000732c43139ca4324..ef42cf29cdfd375029a4ad8ac06bf9c73fdc4f32 100644 --- a/50K/text/rot_30.txt +++ b/50K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-80.24, 33.12, -26.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-39.64, 20.53, -18.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.85, 0.51) - Axis 2: (-0.53, 0.49, 0.69) - Axis 3: (0.84, 0.20, 0.51) + Axis 1: (-0.06, 0.49, 0.87) + Axis 2: (0.82, 0.52, -0.24) + Axis 3: (-0.57, 0.70, -0.43) Rotation applied: x=125.3°, y=49.9°, z=-141.2°. diff --git a/50K/text/rot_300.txt b/50K/text/rot_300.txt index e001a339be3cd64063f039715cf1d8abbc9ec9f2..2d0829beac56634b542c642dc156ab769e7dc4cc 100644 --- a/50K/text/rot_300.txt +++ b/50K/text/rot_300.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (72.88, -37.46, -38.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (36.23, -18.50, -25.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.26, 0.95) - Axis 2: (-0.19, 0.96, -0.23) - Axis 3: (0.96, 0.14, -0.23) + Axis 1: (-0.30, -0.89, 0.35) + Axis 2: (0.83, -0.07, 0.55) + Axis 3: (-0.46, 0.45, 0.76) Rotation applied: x=155.9°, y=17.6°, z=36.0°. diff --git a/50K/text/rot_301.txt b/50K/text/rot_301.txt index e34194ce62f105de2943d03aa577296b6564ead7..b214d6d3f984f4a312db3f6a5c79c437cb4d5d4d 100644 --- a/50K/text/rot_301.txt +++ b/50K/text/rot_301.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-48.83, -21.65, -73.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.09, -6.01, -40.64) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.81, -0.44) - Axis 2: (0.92, 0.34, -0.16) - Axis 3: (-0.02, 0.47, 0.88) + Axis 1: (0.80, 0.10, -0.59) + Axis 2: (-0.06, -0.97, -0.25) + Axis 3: (0.60, -0.23, 0.77) Rotation applied: x=-167.7°, y=59.1°, z=-30.6°. diff --git a/50K/text/rot_302.txt b/50K/text/rot_302.txt index b070a59f78dbbd19a306f854a6422488c49af3b8..722c7e91f39b39b7ab76855b9ccc1dd070d150e9 100644 --- a/50K/text/rot_302.txt +++ b/50K/text/rot_302.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-25.88, 58.20, -64.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-18.02, 32.44, -30.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.26, 0.11) - Axis 2: (0.21, 0.39, 0.90) - Axis 3: (0.19, 0.88, -0.43) + Axis 1: (0.24, 0.78, 0.57) + Axis 2: (0.69, 0.28, -0.67) + Axis 3: (0.69, -0.56, 0.47) Rotation applied: x=-101.8°, y=-1.6°, z=74.1°. diff --git a/50K/text/rot_303.txt b/50K/text/rot_303.txt index 1da058f12b8a9d1dbcc28f503ede1d55136a01c4..4a3505eae5033bb89831589d305036841a675de7 100644 --- a/50K/text/rot_303.txt +++ b/50K/text/rot_303.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (41.29, -78.84, 17.51) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (26.58, -38.68, 10.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.10, 0.03) - Axis 2: (-0.04, 0.66, 0.75) - Axis 3: (-0.09, 0.75, -0.66) + Axis 1: (0.04, 0.21, 0.98) + Axis 2: (0.58, 0.79, -0.20) + Axis 3: (0.81, -0.57, 0.09) Rotation applied: x=-111.6°, y=-68.6°, z=-81.4°. diff --git a/50K/text/rot_304.txt b/50K/text/rot_304.txt index 627ca3ef5670acbd8ae7aa9f125172fac0a6f783..39d8c8998db8e4722256486e222333a292c86954 100644 --- a/50K/text/rot_304.txt +++ b/50K/text/rot_304.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (78.37, 35.04, -29.29) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (38.82, 23.70, -15.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.86, 0.48) - Axis 2: (-0.39, 0.40, 0.83) - Axis 3: (0.91, 0.31, 0.28) + Axis 1: (0.10, 0.53, 0.84) + Axis 2: (0.84, -0.50, 0.21) + Axis 3: (0.53, 0.68, -0.50) Rotation applied: x=-146.1°, y=-39.0°, z=35.4°. diff --git a/50K/text/rot_305.txt b/50K/text/rot_305.txt index 9b80a0986d1878a9bd9a88ef7b658e8ce0211550..172485d857ad95272984f2a59d629f840dd2c353 100644 --- a/50K/text/rot_305.txt +++ b/50K/text/rot_305.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (10.23, 90.12, -0.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (10.52, 46.87, -3.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.26, 0.10) - Axis 2: (-0.03, 0.46, 0.88) - Axis 3: (-0.27, 0.85, -0.46) + Axis 1: (0.07, -0.02, 1.00) + Axis 2: (0.83, -0.56, -0.07) + Axis 3: (0.56, 0.83, -0.02) Rotation applied: x=82.0°, y=54.0°, z=113.3°. diff --git a/50K/text/rot_306.txt b/50K/text/rot_306.txt index 90bc95d9e9c50046177bb25935cc041aa1ca5d7d..98bca91dc1a559aa89fe721f69e621a7ceade113 100644 --- a/50K/text/rot_306.txt +++ b/50K/text/rot_306.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-90.53, -4.97, -2.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-47.36, -6.31, -5.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, 0.32, 0.89) - Axis 2: (-0.49, 0.86, -0.13) - Axis 3: (0.81, 0.40, -0.43) + Axis 1: (0.02, -0.96, 0.29) + Axis 2: (-0.50, 0.24, 0.83) + Axis 3: (0.86, 0.16, 0.48) Rotation applied: x=156.4°, y=-26.6°, z=-123.4°. diff --git a/50K/text/rot_307.txt b/50K/text/rot_307.txt index a94885df0ab0947080dc2867cccac601b8cb8ab1..162782ecdda868f9eb42e7f361a959e7c2a46010 100644 --- a/50K/text/rot_307.txt +++ b/50K/text/rot_307.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (58.06, 57.25, -39.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (28.70, 34.45, -17.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.95, 0.13) - Axis 2: (-0.08, 0.11, -0.99) - Axis 3: (0.96, 0.29, -0.05) + Axis 1: (0.53, 0.09, 0.84) + Axis 2: (0.80, -0.39, -0.46) + Axis 3: (-0.29, -0.92, 0.28) Rotation applied: x=-100.2°, y=-24.2°, z=13.0°. diff --git a/50K/text/rot_308.txt b/50K/text/rot_308.txt index 07b36cefbf22f7d1d7bd518ca5525e14c2773795..8fcbe0267fc8f0c71ff2a56decef68d4577ffa21 100644 --- a/50K/text/rot_308.txt +++ b/50K/text/rot_308.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-86.52, 10.30, -25.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-45.91, 10.31, -10.17) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.60, 0.63) - Axis 2: (-0.62, -0.75, 0.22) - Axis 3: (-0.60, 0.29, -0.74) + Axis 1: (-0.23, -0.82, 0.53) + Axis 2: (0.30, 0.46, 0.84) + Axis 3: (0.93, -0.35, -0.14) Rotation applied: x=-31.2°, y=49.8°, z=112.8°. diff --git a/50K/text/rot_309.txt b/50K/text/rot_309.txt index 4772691e3741da943c71ba373aa3e601578061ea..fc69169a0c19d8677ce33307a2b211ecd51f6530 100644 --- a/50K/text/rot_309.txt +++ b/50K/text/rot_309.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (28.59, 76.62, -39.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (19.95, 37.71, -22.29) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.00, 0.11) - Axis 2: (0.07, 0.81, 0.59) - Axis 3: (-0.09, 0.59, -0.80) + Axis 1: (0.06, 0.41, 0.91) + Axis 2: (-0.69, 0.67, -0.26) + Axis 3: (0.72, 0.61, -0.33) Rotation applied: x=109.3°, y=78.8°, z=127.1°. diff --git a/50K/text/rot_31.txt b/50K/text/rot_31.txt index 48a84292eca67fa757d096748d866ca4fcf9fe8e..8f89bfbbc3c243f752cae3758a233cb7ba55b6bf 100644 --- a/50K/text/rot_31.txt +++ b/50K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (64.59, -45.08, -44.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.46, -19.08, -23.45) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.63, 0.43) - Axis 2: (0.25, 0.36, 0.90) - Axis 3: (-0.72, 0.69, -0.08) + Axis 1: (0.59, 0.00, 0.80) + Axis 2: (0.03, 1.00, -0.03) + Axis 3: (0.80, -0.04, -0.59) Rotation applied: x=-137.7°, y=-28.9°, z=-30.8°. diff --git a/50K/text/rot_310.txt b/50K/text/rot_310.txt index d2bbf0102970fd741ceaaa7f009b833fcd8a132a..2191ac93f0e9847d31a688e919ec4e1333f69200 100644 --- a/50K/text/rot_310.txt +++ b/50K/text/rot_310.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-22.89, -56.30, -67.34) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-17.31, -27.21, -35.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.08, -0.09) - Axis 2: (0.06, -0.98, 0.19) - Axis 3: (-0.10, 0.19, 0.98) + Axis 1: (0.04, -0.76, 0.65) + Axis 2: (0.74, -0.41, -0.53) + Axis 3: (0.67, 0.51, 0.54) Rotation applied: x=-126.2°, y=73.1°, z=77.3°. diff --git a/50K/text/rot_311.txt b/50K/text/rot_311.txt index 9dfb537f5c0e63e971a8400bd37b7aa98470b7e9..d2576e74f0ae615eb2f94df077e0bb21aea6553c 100644 --- a/50K/text/rot_311.txt +++ b/50K/text/rot_311.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-24.97, -85.35, -17.88) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-18.37, -43.92, -7.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.28, 0.57) - Axis 2: (-0.56, 0.72, -0.40) - Axis 3: (0.30, 0.63, 0.72) + Axis 1: (0.67, -0.31, 0.67) + Axis 2: (0.50, -0.49, -0.72) + Axis 3: (-0.55, -0.82, 0.17) Rotation applied: x=-15.7°, y=55.1°, z=-156.8°. diff --git a/50K/text/rot_312.txt b/50K/text/rot_312.txt index b4d78e4e23e0f2b106bce8538c530b4afdee01f8..354c1fa2520e43df4d16b3ef0e8960a103453c2a 100644 --- a/50K/text/rot_312.txt +++ b/50K/text/rot_312.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (11.30, 88.00, 18.87) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (9.17, 44.95, 14.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.14, 0.96) - Axis 2: (0.83, -0.54, -0.14) - Axis 3: (0.50, 0.83, -0.25) + Axis 1: (0.98, -0.06, -0.21) + Axis 2: (0.12, -0.65, 0.75) + Axis 3: (-0.18, -0.76, -0.63) Rotation applied: x=-17.6°, y=16.9°, z=30.9°. diff --git a/50K/text/rot_313.txt b/50K/text/rot_313.txt index 0ad85b62044bedfd440a4790a7e55b6c7eeaec97..507a7b775b110a3fb7ed56a41f38bcb06b970bb7 100644 --- a/50K/text/rot_313.txt +++ b/50K/text/rot_313.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-47.56, -13.47, -76.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-23.54, -12.69, -40.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.82, -0.48) - Axis 2: (-0.25, -0.56, 0.79) - Axis 3: (0.92, 0.12, 0.38) + Axis 1: (-0.66, -0.58, 0.49) + Axis 2: (-0.73, 0.65, -0.21) + Axis 3: (0.19, 0.49, 0.85) Rotation applied: x=-136.9°, y=-1.6°, z=-158.9°. diff --git a/50K/text/rot_314.txt b/50K/text/rot_314.txt index 75eedeca4658904367a8d53bb4ead1a46792b951..089763b38fa32f0dc792de0ad6d6b907a88a674a 100644 --- a/50K/text/rot_314.txt +++ b/50K/text/rot_314.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (54.04, 47.71, 55.06) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (32.35, 20.83, 28.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.59, -0.48) - Axis 2: (-0.39, 0.28, 0.88) - Axis 3: (0.65, 0.76, 0.05) + Axis 1: (-0.68, -0.10, 0.72) + Axis 2: (-0.12, 0.99, 0.03) + Axis 3: (0.72, 0.07, 0.69) Rotation applied: x=41.2°, y=21.2°, z=35.9°. diff --git a/50K/text/rot_315.txt b/50K/text/rot_315.txt index 22e29726b36cb2201dc19985ea9c2d4f403e634e..cb47f6c91c65f5b0ce48c4f8837c10295ad94856 100644 --- a/50K/text/rot_315.txt +++ b/50K/text/rot_315.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-27.22, -81.07, 30.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-19.47, -40.44, 17.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.09, 0.65) - Axis 2: (0.56, -0.42, 0.71) - Axis 3: (-0.34, -0.90, -0.27) + Axis 1: (0.68, 0.07, 0.73) + Axis 2: (0.47, -0.81, -0.36) + Axis 3: (-0.56, -0.58, 0.58) Rotation applied: x=20.1°, y=34.8°, z=-132.3°. diff --git a/50K/text/rot_316.txt b/50K/text/rot_316.txt index 9ea3a4da3a46f3e54ba56915620c6eb5d97b779d..52d1fe8dd877a41af62089c54729c218cd9fb423 100644 --- a/50K/text/rot_316.txt +++ b/50K/text/rot_316.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-89.61, -4.79, 13.23) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-46.91, 1.97, 10.62) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, -0.44, -0.86) - Axis 2: (-0.36, -0.87, 0.34) - Axis 3: (0.90, -0.22, 0.39) + Axis 1: (0.14, -0.88, 0.45) + Axis 2: (0.55, 0.45, 0.70) + Axis 3: (0.82, -0.15, -0.54) Rotation applied: x=-10.0°, y=30.4°, z=137.0°. diff --git a/50K/text/rot_317.txt b/50K/text/rot_317.txt index 80ac2c2cc2c1e8d7b5521edef12e7ace8a2518e5..6c442fe288115ae8e030ee631cd5ec1c81ade942 100644 --- a/50K/text/rot_317.txt +++ b/50K/text/rot_317.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (4.76, -35.65, 83.27) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (6.17, -14.58, 45.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.30, -0.48) - Axis 2: (0.31, -0.95, 0.06) - Axis 3: (-0.47, -0.09, 0.88) + Axis 1: (-0.47, 0.79, 0.39) + Axis 2: (0.75, 0.59, -0.30) + Axis 3: (-0.46, 0.16, -0.87) Rotation applied: x=25.5°, y=-48.4°, z=148.1°. diff --git a/50K/text/rot_318.txt b/50K/text/rot_318.txt index 713e968bde6565df4d4b3a43c175f254cf244f6f..a23dea634307e4c87252bca2bebe223dc27b6c94 100644 --- a/50K/text/rot_318.txt +++ b/50K/text/rot_318.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-65.69, -62.07, 7.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-30.95, -36.80, 2.21) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.80, 0.56) - Axis 2: (0.84, -0.17, 0.52) - Axis 3: (-0.51, -0.57, 0.64) + Axis 1: (0.48, -0.45, 0.75) + Axis 2: (0.76, -0.20, -0.62) + Axis 3: (-0.43, -0.87, -0.25) Rotation applied: x=178.7°, y=-54.3°, z=-97.2°. diff --git a/50K/text/rot_319.txt b/50K/text/rot_319.txt index d4911139963422e5a5d732dfdfd12b8941aa1c7d..9acc8104ec22cd7b0b04883085028903dd678a23 100644 --- a/50K/text/rot_319.txt +++ b/50K/text/rot_319.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-37.53, 4.17, -82.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-15.21, -0.60, -45.67) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.11, 0.72) - Axis 2: (0.22, -0.91, 0.35) - Axis 3: (0.69, 0.40, 0.60) + Axis 1: (-0.12, -0.99, -0.02) + Axis 2: (-0.99, 0.13, -0.05) + Axis 3: (-0.05, -0.01, 1.00) Rotation applied: x=-159.1°, y=21.9°, z=-124.1°. diff --git a/50K/text/rot_32.txt b/50K/text/rot_32.txt index 61679443cb5e87651a7f4f600b43a36efa7385f8..e3cac7658263b1ed0261bbad4b6eb84c4e61d7df 100644 --- a/50K/text/rot_32.txt +++ b/50K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-33.85, -79.00, -29.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-13.11, -42.44, -18.55) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.28, 0.86) - Axis 2: (0.89, -0.03, 0.45) - Axis 3: (-0.16, -0.96, 0.24) + Axis 1: (-0.72, 0.51, -0.48) + Axis 2: (0.69, 0.44, -0.57) + Axis 3: (0.08, 0.74, 0.67) Rotation applied: x=-179.5°, y=-25.0°, z=-72.8°. diff --git a/50K/text/rot_320.txt b/50K/text/rot_320.txt index 3e669a08eb0657cceded1d5ae5f9bd8617e0d7ee..bfecccc92e091756c5b2ab4a1ea75bd26ff3d4b3 100644 --- a/50K/text/rot_320.txt +++ b/50K/text/rot_320.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (86.19, -25.25, 12.70) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (46.88, -10.82, 1.66) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.02, 0.86) - Axis 2: (-0.17, 0.98, -0.12) - Axis 3: (0.85, 0.20, 0.49) + Axis 1: (-0.29, -0.95, -0.11) + Axis 2: (0.29, -0.19, 0.94) + Axis 3: (0.91, -0.24, -0.33) Rotation applied: x=140.8°, y=-22.8°, z=43.1°. diff --git a/50K/text/rot_321.txt b/50K/text/rot_321.txt index 1c3b9b7ba11139a70fe2d8d4cf0a6090f0b8f4a5..9c7fc7afc8f44915d63d1512e4a907a7ddf67ebd 100644 --- a/50K/text/rot_321.txt +++ b/50K/text/rot_321.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-66.93, 42.18, -44.38) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-38.83, 17.80, -22.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.64, -0.29) - Axis 2: (-0.17, -0.23, 0.96) - Axis 3: (-0.68, 0.73, 0.05) + Axis 1: (-0.51, 0.13, 0.85) + Axis 2: (0.07, 0.99, -0.11) + Axis 3: (0.86, -0.00, 0.52) Rotation applied: x=-127.1°, y=-29.2°, z=141.4°. diff --git a/50K/text/rot_322.txt b/50K/text/rot_322.txt index 014d8ad67d2aa3853bab260bb489cee5044766fa..d66c42ca7230b72306a9b3c4df67fe808688dce3 100644 --- a/50K/text/rot_322.txt +++ b/50K/text/rot_322.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-24.42, 14.39, -86.16) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-7.30, 7.32, -47.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.35, 0.54) - Axis 2: (-0.51, 0.84, -0.19) - Axis 3: (0.39, 0.42, 0.82) + Axis 1: (-0.29, 0.92, 0.26) + Axis 2: (0.94, 0.22, 0.26) + Axis 3: (-0.18, -0.32, 0.93) Rotation applied: x=-153.4°, y=39.8°, z=-98.6°. diff --git a/50K/text/rot_323.txt b/50K/text/rot_323.txt index 0a44163857f1d0c8c509b486b8690d8bc3b7de04..531744f52fd0e3d074befda8dbd2921639976a90 100644 --- a/50K/text/rot_323.txt +++ b/50K/text/rot_323.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-68.14, 24.69, 54.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.16, 18.54, 27.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.97, -0.23) - Axis 2: (0.09, -0.24, 0.97) - Axis 3: (0.99, -0.03, -0.10) + Axis 1: (0.57, -0.26, 0.78) + Axis 2: (-0.67, -0.70, 0.25) + Axis 3: (-0.48, 0.67, 0.57) Rotation applied: x=57.5°, y=20.7°, z=172.0°. diff --git a/50K/text/rot_324.txt b/50K/text/rot_324.txt index 4e08e682355a1a95f1d1caf593535b458a3729ad..3127a73721c97bad634198eb80da11b9b731d4e7 100644 --- a/50K/text/rot_324.txt +++ b/50K/text/rot_324.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-55.78, 56.83, -43.44) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-30.62, 25.78, -26.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, 0.29, 0.94) - Axis 2: (0.40, 0.86, -0.33) - Axis 3: (0.90, -0.43, -0.02) + Axis 1: (-0.80, -0.55, 0.26) + Axis 2: (-0.36, 0.78, 0.52) + Axis 3: (-0.48, 0.32, -0.82) Rotation applied: x=178.7°, y=-9.7°, z=-179.4°. diff --git a/50K/text/rot_325.txt b/50K/text/rot_325.txt index 4a8009305f234cbd0ab602e5231f25937a2e6ac2..9933915310aea05824ff13670438bc60138d86f7 100644 --- a/50K/text/rot_325.txt +++ b/50K/text/rot_325.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (45.06, -76.92, 16.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (19.60, -42.13, 12.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.40, 0.88) - Axis 2: (-0.94, -0.09, -0.34) - Axis 3: (-0.22, 0.91, 0.35) + Axis 1: (-0.72, -0.54, -0.43) + Axis 2: (-0.65, 0.32, 0.69) + Axis 3: (-0.24, 0.78, -0.58) Rotation applied: x=-9.1°, y=27.9°, z=-105.5°. diff --git a/50K/text/rot_326.txt b/50K/text/rot_326.txt index a6cdb5f5ca2760d32f57550803df574f2e12764f..4a72278ab7b4440edc8f63117d4279afa3d43238 100644 --- a/50K/text/rot_326.txt +++ b/50K/text/rot_326.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-29.30, -3.45, -85.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-15.93, -7.58, -44.79) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.91, -0.39) - Axis 2: (-0.61, -0.38, 0.70) - Axis 3: (0.79, -0.15, 0.60) + Axis 1: (-0.91, -0.29, 0.30) + Axis 2: (-0.40, 0.83, -0.39) + Axis 3: (-0.13, -0.47, -0.87) Rotation applied: x=-131.8°, y=12.3°, z=-177.8°. diff --git a/50K/text/rot_327.txt b/50K/text/rot_327.txt index 228de01e47ac41078cb1c66534ea12e5d339a2f8..bf1a70530515f53109ab07d456d41dbb7fe22622 100644 --- a/50K/text/rot_327.txt +++ b/50K/text/rot_327.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-60.53, 27.38, 61.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.34, 9.98, 31.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.37, -0.19) - Axis 2: (-0.35, 0.93, -0.10) - Axis 3: (-0.22, 0.02, 0.98) + Axis 1: (-0.17, 0.81, -0.56) + Axis 2: (-0.33, -0.58, -0.75) + Axis 3: (0.93, -0.06, -0.36) Rotation applied: x=99.8°, y=-66.1°, z=-93.8°. diff --git a/50K/text/rot_328.txt b/50K/text/rot_328.txt index 38c9e279565ecce93262ad4ab40514606d326e9e..8529b900cf82fa07849ae5d1748d61e8c5ae7ae4 100644 --- a/50K/text/rot_328.txt +++ b/50K/text/rot_328.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-53.16, -69.83, -22.95) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-29.39, -37.56, -6.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, -0.61, 0.78) - Axis 2: (-0.44, 0.75, 0.49) - Axis 3: (0.89, 0.26, 0.39) + Axis 1: (-0.82, 0.50, 0.27) + Axis 2: (0.33, 0.04, 0.94) + Axis 3: (0.47, 0.86, -0.20) Rotation applied: x=-56.6°, y=6.9°, z=173.3°. diff --git a/50K/text/rot_329.txt b/50K/text/rot_329.txt index ee5c4a0e47bfaf5e5be6abc0f70b15dc1ba56b39..9b6d80232e872874962e67294b40521838e084cc 100644 --- a/50K/text/rot_329.txt +++ b/50K/text/rot_329.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (72.61, -18.51, -51.12) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.11, -14.64, -23.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.64, -0.46) - Axis 2: (0.73, 0.69, -0.01) - Axis 3: (-0.31, 0.34, 0.89) + Axis 1: (0.46, 0.79, 0.41) + Axis 2: (0.05, 0.43, -0.90) + Axis 3: (0.89, -0.43, -0.15) Rotation applied: x=-60.8°, y=51.8°, z=-95.8°. diff --git a/50K/text/rot_33.txt b/50K/text/rot_33.txt index 049dc6b22162bd95f30ca94936e9e2bfde0618eb..7c9ba1351e53aa258a79a41f1ccb3c71b0bdcdbf 100644 --- a/50K/text/rot_33.txt +++ b/50K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-36.30, 79.78, -23.34) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-23.82, 39.30, -14.33) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.11, -0.70) - Axis 2: (0.53, 0.57, -0.63) - Axis 3: (-0.47, 0.82, 0.34) + Axis 1: (0.72, 0.10, -0.69) + Axis 2: (-0.34, -0.82, -0.47) + Axis 3: (0.61, -0.57, 0.55) Rotation applied: x=-168.2°, y=-36.5°, z=144.7°. diff --git a/50K/text/rot_330.txt b/50K/text/rot_330.txt index fc363b52495c903efde2920c33ef2dd78d80db0e..ffa97e92df59393d3aff0d0f0d46197598aaac46 100644 --- a/50K/text/rot_330.txt +++ b/50K/text/rot_330.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-89.86, 12.40, 0.31) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-47.01, 8.73, 5.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.07, 0.93) - Axis 2: (0.57, 0.81, 0.15) - Axis 3: (0.74, -0.58, 0.33) + Axis 1: (-0.11, -0.99, -0.01) + Axis 2: (0.46, -0.06, 0.88) + Axis 3: (0.88, -0.10, -0.47) Rotation applied: x=-35.2°, y=13.1°, z=114.4°. diff --git a/50K/text/rot_331.txt b/50K/text/rot_331.txt index 654dd282922ad1164724c0266b0b1654214410ff..8138c18d507396d36cd6bc0e3e159286d66408f8 100644 --- a/50K/text/rot_331.txt +++ b/50K/text/rot_331.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (80.01, -19.20, -38.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (43.83, -12.78, -15.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.19, -0.69) - Axis 2: (0.54, 0.78, -0.33) - Axis 3: (-0.47, 0.60, 0.64) + Axis 1: (0.21, 0.98, 0.00) + Axis 2: (0.05, -0.01, -1.00) + Axis 3: (0.98, -0.21, 0.05) Rotation applied: x=-58.6°, y=25.1°, z=-79.0°. diff --git a/50K/text/rot_332.txt b/50K/text/rot_332.txt index 25fefb61b4f5f178ddba36ebbfe0df69e5d77d76..b487b55b1b644631fe777236ea647f048ebc5a9e 100644 --- a/50K/text/rot_332.txt +++ b/50K/text/rot_332.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (82.22, 8.88, -37.26) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (45.31, 0.41, -16.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.38, -0.59) - Axis 2: (0.43, 0.90, 0.07) - Axis 3: (0.56, -0.21, -0.80) + Axis 1: (0.07, 0.90, 0.43) + Axis 2: (0.06, 0.43, -0.90) + Axis 3: (1.00, -0.09, 0.02) Rotation applied: x=-45.9°, y=48.3°, z=-63.4°. diff --git a/50K/text/rot_333.txt b/50K/text/rot_333.txt index ff18b54308ce31d50a81e796d892bea1b1e90dc8..c1338de741dac938de03c570a124624f96de52ea 100644 --- a/50K/text/rot_333.txt +++ b/50K/text/rot_333.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-79.59, -42.83, 7.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.70, -17.69, 2.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.65, 0.13) - Axis 2: (-0.20, -0.41, 0.89) - Axis 3: (0.63, 0.64, 0.44) + Axis 1: (-0.16, 0.07, -0.98) + Axis 2: (0.00, -1.00, -0.07) + Axis 3: (0.99, 0.01, -0.16) Rotation applied: x=59.9°, y=53.1°, z=-140.2°. diff --git a/50K/text/rot_334.txt b/50K/text/rot_334.txt index c75a0a5c24ca9907dd0e367a9643f257ae555716..88a7392600e1d5633d52e0334ee51e9aa6f7b0dc 100644 --- a/50K/text/rot_334.txt +++ b/50K/text/rot_334.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (59.10, 45.76, 51.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (33.42, 26.50, 22.31) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.29, 0.53) - Axis 2: (-0.59, 0.54, -0.59) - Axis 3: (0.12, 0.79, 0.60) + Axis 1: (0.43, -0.87, 0.24) + Axis 2: (-0.24, 0.15, 0.96) + Axis 3: (0.87, 0.47, 0.14) Rotation applied: x=105.1°, y=-15.5°, z=100.2°. diff --git a/50K/text/rot_335.txt b/50K/text/rot_335.txt index 59ead157eafc6387ff2d1cbc35d19909cc939625..f7592613349dd44ce6ed49707ab0b894a4bd9d1c 100644 --- a/50K/text/rot_335.txt +++ b/50K/text/rot_335.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (8.72, -59.15, 68.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (1.04, -34.84, 33.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.65, 0.02) - Axis 2: (-0.25, 0.32, 0.91) - Axis 3: (-0.60, 0.69, -0.41) + Axis 1: (-0.49, 0.64, 0.59) + Axis 2: (0.81, 0.08, 0.58) + Axis 3: (-0.33, -0.76, 0.56) Rotation applied: x=70.8°, y=2.9°, z=-49.3°. diff --git a/50K/text/rot_336.txt b/50K/text/rot_336.txt index 00b3b563743cdf8397d5c1e12491de6a32caf0a4..538e6446279a2d28267161e8326e03e72d3e8277 100644 --- a/50K/text/rot_336.txt +++ b/50K/text/rot_336.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (71.65, 25.25, 49.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (34.48, 13.18, 30.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.40, 0.87) - Axis 2: (0.44, 0.86, -0.26) - Axis 3: (0.85, -0.31, 0.42) + Axis 1: (0.02, -0.89, 0.46) + Axis 2: (0.91, -0.18, -0.38) + Axis 3: (0.42, 0.43, 0.80) Rotation applied: x=-20.4°, y=-29.3°, z=-50.5°. diff --git a/50K/text/rot_337.txt b/50K/text/rot_337.txt index c15cacbb2be2a4b36ad29506f710ee9d41b37988..7cba4dc4ff0ba6a1bfe1058df85e99aadc4b4526 100644 --- a/50K/text/rot_337.txt +++ b/50K/text/rot_337.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-39.74, 52.27, -62.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-19.36, 32.27, -30.01) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.91, 0.36) - Axis 2: (0.97, 0.16, 0.17) - Axis 3: (-0.09, -0.39, 0.92) + Axis 1: (0.88, 0.36, -0.29) + Axis 2: (0.14, 0.39, 0.91) + Axis 3: (0.44, -0.85, 0.30) Rotation applied: x=-75.7°, y=47.8°, z=38.1°. diff --git a/50K/text/rot_338.txt b/50K/text/rot_338.txt index ed47397f2f5d2f2318ea5d278fbee834e1f49abc..ee82d0dbd4606e5b48c6f6481acf45d9c56eeb51 100644 --- a/50K/text/rot_338.txt +++ b/50K/text/rot_338.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (13.26, 73.01, 52.17) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (1.34, 39.74, 27.14) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.67, -0.12) - Axis 2: (0.66, 0.67, -0.33) - Axis 3: (0.14, 0.32, 0.94) + Axis 1: (-0.54, -0.40, 0.74) + Axis 2: (-0.81, -0.01, -0.59) + Axis 3: (-0.24, 0.91, 0.32) Rotation applied: x=110.9°, y=-79.9°, z=-170.9°. diff --git a/50K/text/rot_339.txt b/50K/text/rot_339.txt index 33fd6c5d4429b67c4f9686736e6ede11b08553eb..df4d433da53969eee8352ecd9cf6bde4aa1477e3 100644 --- a/50K/text/rot_339.txt +++ b/50K/text/rot_339.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-30.21, 41.66, 74.70) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-18.90, 17.19, 40.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.43, 0.35) - Axis 2: (-0.50, 0.86, -0.13) - Axis 3: (0.24, 0.28, 0.93) + Axis 1: (0.52, -0.62, 0.59) + Axis 2: (0.53, 0.77, 0.35) + Axis 3: (0.67, -0.13, -0.73) Rotation applied: x=23.0°, y=-62.3°, z=-17.1°. diff --git a/50K/text/rot_34.txt b/50K/text/rot_34.txt index f543aec703d35773e1464300628ca1afdfd83476..35f00768220808612afe80ed2520a6b0c0dc2494 100644 --- a/50K/text/rot_34.txt +++ b/50K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (34.79, 34.88, 76.17) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (19.62, 13.03, 41.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, -0.68, 0.73) - Axis 2: (-0.61, 0.57, 0.55) - Axis 3: (0.79, 0.46, 0.40) + Axis 1: (-0.92, 0.29, 0.26) + Axis 2: (-0.30, -0.96, 0.02) + Axis 3: (0.25, -0.06, 0.97) Rotation applied: x=24.5°, y=-5.5°, z=9.1°. diff --git a/50K/text/rot_340.txt b/50K/text/rot_340.txt index 383917db9ec7399267a6b25ae95cb16cdbe6f9aa..4abdbc35b10c51678356f8d138e10748238eef1d 100644 --- a/50K/text/rot_340.txt +++ b/50K/text/rot_340.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-66.74, -41.14, -45.62) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-38.89, -20.31, -19.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.25, 0.61) - Axis 2: (-0.14, 0.96, 0.22) - Axis 3: (-0.64, 0.09, -0.76) + Axis 1: (-0.46, 0.87, -0.16) + Axis 2: (0.12, -0.11, -0.99) + Axis 3: (0.88, 0.47, 0.05) Rotation applied: x=-60.5°, y=35.4°, z=140.5°. diff --git a/50K/text/rot_341.txt b/50K/text/rot_341.txt index 014045d7e9aeb7daeaed7e1e9cda25687a93a74a..7a5c32a767b74028e978f94ce9d43093620347b5 100644 --- a/50K/text/rot_341.txt +++ b/50K/text/rot_341.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (80.72, 4.59, -41.12) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (45.12, 3.04, -16.51) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.44, -0.58) - Axis 2: (-0.12, -0.72, 0.68) - Axis 3: (-0.72, 0.53, 0.44) + Axis 1: (-0.28, 0.87, -0.40) + Axis 2: (0.08, -0.40, -0.91) + Axis 3: (0.96, 0.29, -0.04) Rotation applied: x=-72.4°, y=4.7°, z=-53.9°. diff --git a/50K/text/rot_342.txt b/50K/text/rot_342.txt index 628854c44aaa94eb604d8662dd9226aef396a881..4e1efdd1d8d81641ca333d8650bff301c7227d5c 100644 --- a/50K/text/rot_342.txt +++ b/50K/text/rot_342.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (70.15, -51.15, 26.27) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (34.51, -27.63, 19.05) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -0.03, 1.00) - Axis 2: (0.91, 0.42, -0.05) - Axis 3: (-0.42, 0.91, 0.06) + Axis 1: (0.58, 0.81, -0.05) + Axis 2: (-0.55, 0.44, 0.71) + Axis 3: (-0.60, 0.39, -0.70) Rotation applied: x=-22.4°, y=2.0°, z=-92.5°. diff --git a/50K/text/rot_343.txt b/50K/text/rot_343.txt index b885f5bf306cd73c16426397f3a6ab5622e9069d..459f15490c62a9d6e9c20d9464108824f8d298fd 100644 --- a/50K/text/rot_343.txt +++ b/50K/text/rot_343.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-84.95, -24.09, 20.77) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-46.55, -7.29, 9.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.56, -0.80, -0.24) - Axis 2: (-0.15, -0.38, 0.91) - Axis 3: (0.82, 0.47, 0.33) + Axis 1: (0.29, -0.13, 0.95) + Axis 2: (0.23, 0.97, 0.06) + Axis 3: (0.93, -0.20, -0.31) Rotation applied: x=52.2°, y=45.4°, z=-159.1°. diff --git a/50K/text/rot_344.txt b/50K/text/rot_344.txt index fff16e216984b0b9a102f0dda946782281265d09..1dbec2971bcb11643b3b0d9c871507bb3e0eb18b 100644 --- a/50K/text/rot_344.txt +++ b/50K/text/rot_344.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (10.70, -63.14, 64.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (9.23, -29.73, 36.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.15, -0.52) - Axis 2: (0.34, -0.89, -0.30) - Axis 3: (-0.42, -0.43, 0.80) + Axis 1: (0.47, -0.57, -0.67) + Axis 2: (-0.71, -0.69, 0.09) + Axis 3: (0.52, -0.44, 0.73) Rotation applied: x=-7.3°, y=-57.8°, z=177.2°. diff --git a/50K/text/rot_345.txt b/50K/text/rot_345.txt index 4e9d797bebc1c66fe2aee0e6d0a171ad3a828b6c..aa64a0defaf229703a7343943970826b1bf8893d 100644 --- a/50K/text/rot_345.txt +++ b/50K/text/rot_345.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (84.12, -1.72, 33.88) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (46.47, -1.29, 12.48) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.40, 0.65) - Axis 2: (0.21, -0.73, 0.65) - Axis 3: (0.73, 0.56, 0.39) + Axis 1: (-0.20, -0.89, 0.40) + Axis 2: (0.14, 0.38, 0.91) + Axis 3: (0.97, -0.24, -0.05) Rotation applied: x=112.5°, y=-2.9°, z=56.2°. diff --git a/50K/text/rot_346.txt b/50K/text/rot_346.txt index faa8caeaaba1f1a58d3a57a9b8e3e71b53a50880..4facd51b901f373cfeb0de50566c45bc0cf2eb43 100644 --- a/50K/text/rot_346.txt +++ b/50K/text/rot_346.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (88.01, 11.10, 18.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (46.95, 0.11, 10.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.79, -0.50) - Axis 2: (-0.22, -0.59, -0.77) - Axis 3: (0.90, 0.17, -0.39) + Axis 1: (-0.26, 0.46, 0.85) + Axis 2: (0.44, 0.84, -0.32) + Axis 3: (0.86, -0.29, 0.42) Rotation applied: x=27.7°, y=44.8°, z=-9.1°. diff --git a/50K/text/rot_347.txt b/50K/text/rot_347.txt index bcb2cf2ffa75c1104b0986283fd617598067829f..b7cb259a2a8535627c7f393a92a65c72ee33fb65 100644 --- a/50K/text/rot_347.txt +++ b/50K/text/rot_347.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (89.25, 15.95, 2.79) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (47.77, 5.01, -3.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.71, 0.49) - Axis 2: (-0.47, 0.24, -0.85) - Axis 3: (0.72, 0.66, -0.21) + Axis 1: (0.04, -0.51, 0.86) + Axis 2: (0.31, 0.83, 0.47) + Axis 3: (0.95, -0.25, -0.19) Rotation applied: x=108.4°, y=35.1°, z=59.2°. diff --git a/50K/text/rot_348.txt b/50K/text/rot_348.txt index 406f7726a80ec2ab3adff88f52d9ea9614bec3fb..a557aed55ee18dcd44e5ff3d2013eaa50b1a8bc5 100644 --- a/50K/text/rot_348.txt +++ b/50K/text/rot_348.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-18.36, -75.13, -47.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-9.44, -42.71, -20.09) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, -0.82, 0.49) - Axis 2: (-0.63, 0.23, 0.74) - Axis 3: (0.72, 0.52, 0.45) + Axis 1: (-0.89, -0.09, 0.45) + Axis 2: (-0.45, 0.11, -0.88) + Axis 3: (-0.03, 0.99, 0.14) Rotation applied: x=-78.6°, y=3.5°, z=-158.9°. diff --git a/50K/text/rot_349.txt b/50K/text/rot_349.txt index e50c16ed98fa69b5d84e40af2378d1cc4be1abfc..7d6a2b9ba57bfeab270cec8f420c42fcfc724dc7 100644 --- a/50K/text/rot_349.txt +++ b/50K/text/rot_349.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-56.91, -70.01, -9.37) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-33.81, -33.42, -7.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.31, -0.14) - Axis 2: (0.28, 0.47, -0.84) - Axis 3: (0.20, 0.83, 0.53) + Axis 1: (-0.11, -0.01, 0.99) + Axis 2: (-0.39, 0.92, -0.03) + Axis 3: (0.91, 0.39, 0.11) Rotation applied: x=87.6°, y=58.3°, z=-94.7°. diff --git a/50K/text/rot_35.txt b/50K/text/rot_35.txt index 8ab37d69ff99ff891301b96e463c083874a4694d..7c64725c50e39d54688f3b3855299da037f14a88 100644 --- a/50K/text/rot_35.txt +++ b/50K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-16.60, 56.61, 68.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-3.05, 30.72, 36.93) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.11, -0.59) - Axis 2: (-0.51, -0.37, 0.77) - Axis 3: (0.30, -0.92, -0.24) + Axis 1: (-0.33, -0.78, 0.53) + Axis 2: (0.91, -0.42, -0.05) + Axis 3: (0.26, 0.47, 0.85) Rotation applied: x=35.6°, y=8.0°, z=92.0°. diff --git a/50K/text/rot_350.txt b/50K/text/rot_350.txt index a177e2094872649dc3953730ed876c3c424d37d6..fff8520b0fb58b427a714b025e65e5e62a891585 100644 --- a/50K/text/rot_350.txt +++ b/50K/text/rot_350.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (22.77, -52.95, -70.04) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (10.49, -32.59, -33.84) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.94, 0.30) - Axis 2: (0.94, 0.07, -0.33) - Axis 3: (0.29, 0.34, 0.90) + Axis 1: (0.95, 0.27, 0.14) + Axis 2: (-0.02, -0.42, 0.91) + Axis 3: (0.30, -0.87, -0.39) Rotation applied: x=-85.6°, y=40.3°, z=-154.4°. diff --git a/50K/text/rot_351.txt b/50K/text/rot_351.txt index f17e1e9f5dfec0358e616a55b62feb0ee48d4b6a..12d821c97e9db4c176e2c740654b7f8b29629b5e 100644 --- a/50K/text/rot_351.txt +++ b/50K/text/rot_351.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (46.42, -37.50, -68.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (28.57, -15.71, -35.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.65, 0.41) - Axis 2: (0.48, 0.08, 0.88) - Axis 3: (-0.60, 0.75, 0.26) + Axis 1: (0.73, -0.28, 0.62) + Axis 2: (0.18, 0.96, 0.21) + Axis 3: (0.65, 0.04, -0.76) Rotation applied: x=-132.4°, y=-9.9°, z=-40.4°. diff --git a/50K/text/rot_352.txt b/50K/text/rot_352.txt index 0d7e5ecba7118d1e4074483991910f71b3dbb3a7..0b1298c34e8f4fdc7811f9b0563fe8842c538751 100644 --- a/50K/text/rot_352.txt +++ b/50K/text/rot_352.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-12.20, 10.01, -89.33) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-1.19, 7.73, -47.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.71, 0.37) - Axis 2: (-0.80, 0.53, -0.29) - Axis 3: (-0.01, 0.47, 0.88) + Axis 1: (-0.72, 0.66, 0.20) + Axis 2: (0.67, 0.60, 0.45) + Axis 3: (-0.18, -0.45, 0.87) Rotation applied: x=-137.8°, y=40.6°, z=-60.7°. diff --git a/50K/text/rot_353.txt b/50K/text/rot_353.txt index 6ab8220ef4057497d8e352b45c4d4a32d518e46a..2258c01ad5b040b1d4649fbb2dab23a04aa2a51f 100644 --- a/50K/text/rot_353.txt +++ b/50K/text/rot_353.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (64.44, -60.97, 18.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (33.66, -34.11, 4.52) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.76, 0.65) - Axis 2: (0.19, 0.63, -0.75) - Axis 3: (0.98, -0.14, 0.13) + Axis 1: (0.64, 0.45, -0.62) + Axis 2: (-0.60, -0.19, -0.77) + Axis 3: (0.47, -0.87, -0.15) Rotation applied: x=113.4°, y=13.0°, z=10.2°. diff --git a/50K/text/rot_354.txt b/50K/text/rot_354.txt index f40817fba615763958f3ec29a98275ea436b7830..e59b7f2ea02289317b7495c2776bbc539803a8b3 100644 --- a/50K/text/rot_354.txt +++ b/50K/text/rot_354.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-64.02, -16.84, -62.02) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-29.66, -9.15, -36.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.22, 0.92) - Axis 2: (-0.73, 0.68, -0.09) - Axis 3: (0.61, 0.70, 0.38) + Axis 1: (0.35, -0.93, -0.14) + Axis 2: (0.87, 0.37, -0.32) + Axis 3: (0.35, -0.01, 0.94) Rotation applied: x=177.1°, y=16.8°, z=-102.6°. diff --git a/50K/text/rot_355.txt b/50K/text/rot_355.txt index b91bff526da1c7dffef7daf7cba56d8fcafffff4..b97d1fafbf62ec8c4da0930351e52b02b17f3473 100644 --- a/50K/text/rot_355.txt +++ b/50K/text/rot_355.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (76.10, 48.56, 8.84) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (38.50, 27.10, 10.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, -0.69, -0.72) - Axis 2: (-0.15, -0.72, 0.68) - Axis 3: (0.98, -0.05, 0.17) + Axis 1: (0.35, -0.63, 0.70) + Axis 2: (0.77, -0.24, -0.59) + Axis 3: (0.53, 0.74, 0.40) Rotation applied: x=-54.2°, y=-27.3°, z=-25.1°. diff --git a/50K/text/rot_356.txt b/50K/text/rot_356.txt index 7fc081ae642e9e4117db675997c0965beea8cea4..4c04db03f4b207139355a6af6bc14dcadd76baf8 100644 --- a/50K/text/rot_356.txt +++ b/50K/text/rot_356.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-82.35, 15.79, 34.60) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-42.51, 14.03, 17.70) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -0.93, -0.37) - Axis 2: (-0.18, -0.37, 0.91) - Axis 3: (0.98, -0.01, 0.20) + Axis 1: (-0.32, 0.36, -0.87) + Axis 2: (0.67, 0.74, 0.06) + Axis 3: (0.66, -0.57, -0.48) Rotation applied: x=44.9°, y=36.3°, z=167.7°. diff --git a/50K/text/rot_357.txt b/50K/text/rot_357.txt index 673e9a347bf7ef6506007d489c8c27cbf0b8c5e1..3cfdf5e4e25ef7eabd81864da0dec575bbef0445 100644 --- a/50K/text/rot_357.txt +++ b/50K/text/rot_357.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (48.04, 3.60, -76.86) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (26.42, 7.51, -39.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.94, 0.33) - Axis 2: (0.48, 0.26, 0.84) - Axis 3: (0.87, -0.23, -0.43) + Axis 1: (-0.85, -0.15, -0.51) + Axis 2: (-0.36, 0.86, 0.36) + Axis 3: (0.38, 0.49, -0.78) Rotation applied: x=-127.7°, y=-0.4°, z=-5.2°. diff --git a/50K/text/rot_358.txt b/50K/text/rot_358.txt index 705abfa402baf169c56452c1b166ffc903781339..931943d60f77cf0fc54fbc8b0280607076072eea 100644 --- a/50K/text/rot_358.txt +++ b/50K/text/rot_358.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (31.89, 84.37, -9.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (11.73, 46.10, -7.36) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.51, -0.69) - Axis 2: (0.83, 0.11, -0.55) - Axis 3: (0.21, 0.85, 0.48) + Axis 1: (-0.64, 0.35, 0.69) + Axis 2: (0.77, 0.27, 0.58) + Axis 3: (-0.01, -0.90, 0.44) Rotation applied: x=-176.6°, y=-42.8°, z=105.3°. diff --git a/50K/text/rot_359.txt b/50K/text/rot_359.txt index d8da8bd50115be3f8515dfea5271fd9efedebbaf..c85b75f269f6bfe2aa5398d17afc6dd4945f4730 100644 --- a/50K/text/rot_359.txt +++ b/50K/text/rot_359.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-46.86, 17.32, 75.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-27.26, 13.61, 37.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.94, 0.02) - Axis 2: (-0.53, -0.17, -0.83) - Axis 3: (0.78, 0.28, -0.56) + Axis 1: (0.86, 0.25, 0.45) + Axis 2: (-0.12, -0.75, 0.65) + Axis 3: (0.50, -0.61, -0.61) Rotation applied: x=70.8°, y=-6.8°, z=-160.4°. diff --git a/50K/text/rot_36.txt b/50K/text/rot_36.txt index 0c2955fe6424e80434cddc71e58c4d51140bfcab..ed823046c93701e0567afd3b68dd14f4e5e9f061 100644 --- a/50K/text/rot_36.txt +++ b/50K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-62.44, -58.25, 30.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-28.84, -34.81, 16.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.95, 0.13) - Axis 2: (0.79, 0.16, 0.59) - Axis 3: (-0.54, -0.27, 0.80) + Axis 1: (-0.43, 0.03, -0.90) + Axis 2: (0.83, -0.38, -0.41) + Axis 3: (-0.36, -0.92, 0.14) Rotation applied: x=-145.3°, y=-78.3°, z=-126.3°. diff --git a/50K/text/rot_360.txt b/50K/text/rot_360.txt index 1854d935814210ff1b0818cf7dab3d90290a0be9..b2a9c822d8c7174e423708fa6708f995a38cd3d3 100644 --- a/50K/text/rot_360.txt +++ b/50K/text/rot_360.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-65.42, 34.71, -52.38) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-37.52, 19.66, -22.86) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.05, 0.49) - Axis 2: (-0.41, -0.62, -0.67) - Axis 3: (-0.27, 0.79, -0.56) + Axis 1: (0.19, 0.92, 0.33) + Axis 2: (0.25, 0.28, -0.93) + Axis 3: (0.95, -0.26, 0.18) Rotation applied: x=-78.4°, y=10.9°, z=92.8°. diff --git a/50K/text/rot_361.txt b/50K/text/rot_361.txt index 6fbeef81fd3bccf78c5069e1716ad8b372b2f003..326eef5157f1723a331dd828728bc79cc2ae79ad 100644 --- a/50K/text/rot_361.txt +++ b/50K/text/rot_361.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-69.44, 8.52, 57.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-39.22, 8.09, 26.71) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.83, -0.18) - Axis 2: (-0.22, -0.33, -0.92) - Axis 3: (0.82, 0.44, -0.36) + Axis 1: (0.61, 0.47, 0.63) + Axis 2: (0.13, 0.73, -0.68) + Axis 3: (0.78, -0.50, -0.38) Rotation applied: x=82.2°, y=5.9°, z=-146.6°. diff --git a/50K/text/rot_362.txt b/50K/text/rot_362.txt index 66e564ed40b8701d0666be742d59adf40aded218..155a438acf118155842da522277146784bcab988 100644 --- a/50K/text/rot_362.txt +++ b/50K/text/rot_362.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (42.71, 22.80, 76.71) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (18.01, 10.03, 43.50) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.10, 0.76) - Axis 2: (0.26, 0.96, 0.10) - Axis 3: (-0.72, 0.26, -0.64) + Axis 1: (0.10, -0.96, 0.26) + Axis 2: (-0.99, -0.09, 0.03) + Axis 3: (0.01, 0.26, 0.97) Rotation applied: x=8.5°, y=-31.5°, z=-52.2°. diff --git a/50K/text/rot_363.txt b/50K/text/rot_363.txt index 8c9d4b050348fb10a65680d4228ddbae86fd1b44..6da60247311a519b2db6fa76f270a70cf58db0c5 100644 --- a/50K/text/rot_363.txt +++ b/50K/text/rot_363.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-0.79, 88.86, 18.21) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-1.57, 45.66, 15.16) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.19, 0.84) - Axis 2: (-0.65, 0.56, -0.52) - Axis 3: (0.57, 0.81, 0.16) + Axis 1: (0.83, -0.08, 0.56) + Axis 2: (-0.49, -0.61, 0.63) + Axis 3: (0.29, -0.79, -0.54) Rotation applied: x=-43.0°, y=-21.8°, z=29.7°. diff --git a/50K/text/rot_364.txt b/50K/text/rot_364.txt index 8767d20067ec768871fab742b6256ffd06fe07d0..d30c0b3526e08a343eda85448e7b1b1c3b4e4fdb 100644 --- a/50K/text/rot_364.txt +++ b/50K/text/rot_364.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-27.87, -86.32, 0.58) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-19.61, -43.90, -2.32) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.06, -0.09) - Axis 2: (-0.06, -0.45, 0.89) - Axis 3: (-0.10, 0.89, 0.44) + Axis 1: (-0.06, 0.05, 1.00) + Axis 2: (-0.70, 0.71, -0.08) + Axis 3: (0.71, 0.70, 0.01) Rotation applied: x=81.1°, y=53.2°, z=-78.8°. diff --git a/50K/text/rot_365.txt b/50K/text/rot_365.txt index 0a88d8a62becddbc6dc9c03b725927a6254053a3..ec11ed835463c6c300e22ecd5a3f2a4fd8272edb 100644 --- a/50K/text/rot_365.txt +++ b/50K/text/rot_365.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-42.81, -43.04, 67.40) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.31, -26.00, 31.63) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.45, -0.32) - Axis 2: (-0.54, 0.57, 0.62) - Axis 3: (0.09, -0.69, 0.71) + Axis 1: (-0.49, 0.85, 0.20) + Axis 2: (-0.42, -0.03, -0.91) + Axis 3: (0.76, 0.53, -0.37) Rotation applied: x=92.0°, y=-20.7°, z=-68.9°. diff --git a/50K/text/rot_37.txt b/50K/text/rot_37.txt index 87d1e5700f2e8272dfcdc7768db31d178434c84a..281c25968e86c37be3fd50b534198ad527685487 100644 --- a/50K/text/rot_37.txt +++ b/50K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (62.59, -2.47, -65.61) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.15, -1.73, -30.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.26, -0.35) - Axis 2: (-0.02, -0.78, 0.63) - Axis 3: (-0.43, 0.58, 0.69) + Axis 1: (-0.23, 0.95, -0.22) + Axis 2: (-0.30, -0.29, -0.91) + Axis 3: (0.93, 0.14, -0.35) Rotation applied: x=-86.7°, y=19.3°, z=-66.8°. diff --git a/50K/text/rot_38.txt b/50K/text/rot_38.txt index a80d69a67ccdef10dc82c0d00b79ef5b195a3ec5..4669568c9e989457d8e3bec214becedbed7b5c82 100644 --- a/50K/text/rot_38.txt +++ b/50K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-58.36, 48.21, -49.98) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-34.23, 25.95, -21.73) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.01, 0.40) - Axis 2: (-0.36, -0.44, -0.82) - Axis 3: (-0.18, 0.90, -0.40) + Axis 1: (0.19, 0.82, 0.53) + Axis 2: (0.35, 0.45, -0.82) + Axis 3: (0.92, -0.34, 0.21) Rotation applied: x=-84.5°, y=-1.0°, z=89.7°. diff --git a/50K/text/rot_39.txt b/50K/text/rot_39.txt index 88664becf71f44b7ede92caa4bf2a866a219a2db..71a658c783901408ae642d07e60504937ab95698 100644 --- a/50K/text/rot_39.txt +++ b/50K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-70.74, 47.18, 31.60) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-37.95, 27.32, 11.44) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, 0.81, -0.56) - Axis 2: (-0.17, -0.59, -0.79) - Axis 3: (0.97, 0.05, -0.24) + Axis 1: (0.63, 0.51, 0.59) + Axis 2: (-0.47, -0.36, 0.81) + Axis 3: (-0.62, 0.79, -0.01) Rotation applied: x=106.5°, y=8.2°, z=-161.4°. diff --git a/50K/text/rot_4.txt b/50K/text/rot_4.txt index f0665d42917da768ad569bca8d643352e6185c78..79079a98d0908a0e5bbd3f4c08e075b8aea960cd 100644 --- a/50K/text/rot_4.txt +++ b/50K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-79.71, -31.47, -29.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.50, -11.54, -14.27) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.51, 0.40) - Axis 2: (-0.34, -0.84, 0.43) - Axis 3: (0.55, 0.19, 0.81) + Axis 1: (0.00, -0.66, 0.76) + Axis 2: (-0.02, 0.76, 0.66) + Axis 3: (1.00, 0.01, 0.01) Rotation applied: x=-17.1°, y=67.0°, z=147.4°. diff --git a/50K/text/rot_40.txt b/50K/text/rot_40.txt index 826bb638cf1a343cc2fafbf30a0d4305dacee98a..0d047f4aa86892bb5732715bc065f0eb061882be 100644 --- a/50K/text/rot_40.txt +++ b/50K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-78.52, -43.26, -13.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-43.91, -19.44, -3.30) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.11, 0.78) - Axis 2: (0.00, -0.99, 0.14) - Axis 3: (0.79, 0.09, 0.61) + Axis 1: (-0.41, 0.82, -0.39) + Axis 2: (-0.12, -0.47, -0.87) + Axis 3: (0.90, 0.31, -0.29) Rotation applied: x=-29.6°, y=37.6°, z=151.7°. diff --git a/50K/text/rot_41.txt b/50K/text/rot_41.txt index e04e07d05adaec42e592f1e1e787caf4e6d80f3e..47f68b738c0c3fab12a89439d31cbfad301f054b 100644 --- a/50K/text/rot_41.txt +++ b/50K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (45.27, -59.41, -51.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (28.60, -30.48, -23.88) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.13, -0.07) - Axis 2: (-0.05, -0.20, 0.98) - Axis 3: (-0.14, 0.97, 0.19) + Axis 1: (0.07, -0.64, 0.76) + Axis 2: (0.54, 0.67, 0.52) + Axis 3: (0.84, -0.37, -0.39) Rotation applied: x=-103.7°, y=-16.2°, z=-83.9°. diff --git a/50K/text/rot_42.txt b/50K/text/rot_42.txt index 7bdacd9f72bb997a1e7bd6253511c25148daf05d..071b661953d994b066083124647fc13f7090832a 100644 --- a/50K/text/rot_42.txt +++ b/50K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (76.64, -47.60, -9.37) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.52, -29.07, -8.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.96, -0.22) - Axis 2: (0.46, -0.28, 0.84) - Axis 3: (0.87, -0.06, -0.49) + Axis 1: (-0.02, -0.18, 0.98) + Axis 2: (0.87, 0.49, 0.11) + Axis 3: (-0.50, 0.85, 0.15) Rotation applied: x=94.9°, y=55.3°, z=8.2°. diff --git a/50K/text/rot_43.txt b/50K/text/rot_43.txt index 3dff14ae518a0651545f1d73af1d787c9e6fa8af..9e629ba42189f357d582391ff16e22f76a75e046 100644 --- a/50K/text/rot_43.txt +++ b/50K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (34.30, -71.38, 44.22) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (12.94, -40.28, 22.96) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.55, 0.42) - Axis 2: (0.39, 0.18, 0.90) - Axis 3: (-0.57, 0.82, 0.09) + Axis 1: (0.09, 0.58, 0.81) + Axis 2: (0.99, -0.12, -0.02) + Axis 3: (0.09, 0.81, -0.58) Rotation applied: x=43.2°, y=29.5°, z=-67.5°. diff --git a/50K/text/rot_44.txt b/50K/text/rot_44.txt index 43b2846c9c0b7a4912c7997de0ce5de48668b278..c458eefc06d7d1a0ef72859fed1dbf896724c32b 100644 --- a/50K/text/rot_44.txt +++ b/50K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-21.56, -87.25, 12.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-5.91, -47.49, 5.18) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.60, 0.46) - Axis 2: (0.74, 0.36, 0.56) - Axis 3: (-0.17, -0.71, 0.68) + Axis 1: (-0.59, 0.06, -0.81) + Axis 2: (-0.80, -0.20, 0.57) + Axis 3: (0.13, -0.98, -0.16) Rotation applied: x=-175.9°, y=-60.1°, z=-68.3°. diff --git a/50K/text/rot_45.txt b/50K/text/rot_45.txt index 5745a88b82bc4c03f25e3fbec064d28a66ee5ff2..0fc0f8e86a7a13bfc1c3340cc6d70e05726ddb42 100644 --- a/50K/text/rot_45.txt +++ b/50K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-10.49, -59.76, 67.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-8.21, -35.11, 31.89) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.65, -0.20) - Axis 2: (0.49, -0.32, -0.81) - Axis 3: (-0.46, 0.69, -0.55) + Axis 1: (0.63, -0.64, -0.44) + Axis 2: (0.62, 0.07, 0.78) + Axis 3: (0.47, 0.76, -0.44) Rotation applied: x=83.2°, y=-7.1°, z=-50.0°. diff --git a/50K/text/rot_46.txt b/50K/text/rot_46.txt index 384e20bf060bd50e1d58704e114706c6402fd0fd..60463cd1131a2cade4f5b1c8a09bf9dcf2cdc1e6 100644 --- a/50K/text/rot_46.txt +++ b/50K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-81.47, -39.88, -0.96) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.69, -17.48, 3.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.15, 0.86) - Axis 2: (0.02, 0.99, -0.16) - Axis 3: (0.87, 0.06, 0.48) + Axis 1: (-0.43, 0.83, -0.34) + Axis 2: (-0.27, -0.48, -0.83) + Axis 3: (0.86, 0.27, -0.43) Rotation applied: x=-23.6°, y=30.5°, z=152.6°. diff --git a/50K/text/rot_47.txt b/50K/text/rot_47.txt index 529b698af1dfa9905827ccb60cd5292f12f0bc17..b00029a54926e39c7236e8d07f0316f00532f9d3 100644 --- a/50K/text/rot_47.txt +++ b/50K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-62.18, -44.78, -48.54) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-32.66, -19.39, -29.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.61, -0.63) - Axis 2: (0.87, 0.20, -0.46) - Axis 3: (0.15, 0.77, 0.63) + Axis 1: (-0.66, 0.17, 0.73) + Axis 2: (0.09, 0.98, -0.16) + Axis 3: (0.74, 0.04, 0.67) Rotation applied: x=151.1°, y=49.7°, z=-65.9°. diff --git a/50K/text/rot_48.txt b/50K/text/rot_48.txt index 54210830a0a73753d65234e6bed9911d7169f51a..3e11928433a27a4e6d4fd637481e4dcee12c5b30 100644 --- a/50K/text/rot_48.txt +++ b/50K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-1.50, -73.30, 53.41) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (4.87, -37.96, 29.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.39, -0.11) - Axis 2: (0.31, 0.85, 0.42) - Axis 3: (-0.26, -0.35, 0.90) + Axis 1: (0.18, 0.56, 0.81) + Axis 2: (0.88, 0.27, -0.39) + Axis 3: (-0.44, 0.78, -0.44) Rotation applied: x=1.9°, y=-83.0°, z=136.8°. diff --git a/50K/text/rot_49.txt b/50K/text/rot_49.txt index 55bdeb22d4671c60a27dcb9b86b9160435cbc92d..729084d29813dcd22c11c585c4210655b7cc0a83 100644 --- a/50K/text/rot_49.txt +++ b/50K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-1.74, -63.25, -64.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (4.88, -33.59, -34.13) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.06, 0.48) - Axis 2: (0.45, -0.25, 0.86) - Axis 3: (-0.17, -0.97, -0.19) + Axis 1: (-0.34, 0.69, -0.63) + Axis 2: (0.84, 0.52, 0.11) + Axis 3: (0.41, -0.50, -0.77) Rotation applied: x=-137.5°, y=-12.9°, z=-86.8°. diff --git a/50K/text/rot_5.txt b/50K/text/rot_5.txt index e4c6b7c32224849f7e8381f2f3868aacc17d8bbf..18ee90028ec18e0d8dfd1f0497b76ce6975a9f4c 100644 --- a/50K/text/rot_5.txt +++ b/50K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (51.09, 63.20, -40.29) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (22.77, 34.11, -25.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.14, -0.95) - Axis 2: (0.91, -0.29, -0.31) - Axis 3: (0.31, 0.95, 0.05) + Axis 1: (0.65, -0.72, -0.26) + Axis 2: (-0.71, -0.44, -0.55) + Axis 3: (-0.28, -0.54, 0.80) Rotation applied: x=176.6°, y=-10.9°, z=97.9°. diff --git a/50K/text/rot_50.txt b/50K/text/rot_50.txt index b38f95229a9d5e5708e6e5dbc69c7e7a7628e47b..eb000a4fb4c4ec687aff0aa53c17885d1d17bd0c 100644 --- a/50K/text/rot_50.txt +++ b/50K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-58.94, 17.06, -66.81) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-35.19, 6.18, -32.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.64, 0.02) - Axis 2: (-0.25, 0.33, 0.91) - Axis 3: (-0.59, 0.70, -0.41) + Axis 1: (-0.53, 0.60, 0.59) + Axis 2: (0.20, 0.77, -0.61) + Axis 3: (0.82, 0.21, 0.53) Rotation applied: x=-106.9°, y=-3.0°, z=129.3°. diff --git a/50K/text/rot_51.txt b/50K/text/rot_51.txt index 512395f54429eb7298176649c4a7d4c4a0a1c7b2..a126c5c271e00e67d6723b53b3b396b3e98b8a6e 100644 --- a/50K/text/rot_51.txt +++ b/50K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (34.88, -83.34, 8.18) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (22.74, -41.76, 7.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.03, -0.23) - Axis 2: (0.21, -0.48, -0.85) - Axis 3: (0.08, 0.88, -0.48) + Axis 1: (-0.19, -0.01, 0.98) + Axis 2: (0.62, 0.78, 0.13) + Axis 3: (0.76, -0.63, 0.14) Rotation applied: x=-85.0°, y=-54.2°, z=-107.4°. diff --git a/50K/text/rot_52.txt b/50K/text/rot_52.txt index e979bf7c5d451100568bd8f3fab76011244820de..2996bd25ecaaf7dd84615bca0dbb97350c8481f6 100644 --- a/50K/text/rot_52.txt +++ b/50K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-10.56, 54.28, -71.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-4.33, 33.20, -34.58) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, 0.94, 0.28) - Axis 2: (0.89, 0.03, 0.46) - Axis 3: (0.43, 0.33, -0.84) + Axis 1: (-0.97, -0.23, -0.00) + Axis 2: (-0.10, 0.41, 0.91) + Axis 3: (-0.21, 0.88, -0.42) Rotation applied: x=-89.0°, y=32.5°, z=21.3°. diff --git a/50K/text/rot_53.txt b/50K/text/rot_53.txt index 31743c13c487a65f0b346025ad4c84389ca743fe..6f1494dcdf578fc2853a12f17cf2a09c654fc19a 100644 --- a/50K/text/rot_53.txt +++ b/50K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (45.90, 66.26, 41.61) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (19.97, 38.67, 20.57) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.90, -0.32) - Axis 2: (0.93, 0.18, -0.33) - Axis 3: (0.24, 0.39, 0.89) + Axis 1: (0.70, -0.07, -0.71) + Axis 2: (0.67, -0.27, 0.69) + Axis 3: (-0.24, -0.96, -0.14) Rotation applied: x=142.2°, y=-70.3°, z=128.5°. diff --git a/50K/text/rot_54.txt b/50K/text/rot_54.txt index 8298094933be32b76890d6d9bebeac78442f0ae0..a9078c4d2cebc5c09a314fa61c99e44ff54761ad 100644 --- a/50K/text/rot_54.txt +++ b/50K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (90.62, 0.74, -3.82) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (47.50, 2.46, -7.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.00, 0.95) - Axis 2: (-0.46, 0.87, -0.16) - Axis 3: (0.82, 0.49, 0.28) + Axis 1: (-0.01, -1.00, 0.03) + Axis 2: (0.50, 0.02, 0.87) + Axis 3: (0.87, -0.03, -0.50) Rotation applied: x=145.8°, y=-10.6°, z=58.1°. diff --git a/50K/text/rot_55.txt b/50K/text/rot_55.txt index dde502045ce2bd62a33d63e7ea98780b80bb018d..0074153404c71daaa75ef633056f176e43a138ff 100644 --- a/50K/text/rot_55.txt +++ b/50K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-48.74, 17.16, 74.55) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-30.23, 6.32, 36.92) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.05, -0.19) - Axis 2: (0.10, -0.96, -0.26) - Axis 3: (-0.17, -0.27, 0.95) + Axis 1: (-0.03, -0.97, 0.23) + Axis 2: (0.50, 0.18, 0.85) + Axis 3: (0.87, -0.14, -0.48) Rotation applied: x=87.2°, y=-46.4°, z=-98.2°. diff --git a/50K/text/rot_56.txt b/50K/text/rot_56.txt index d4ef14f1109d7b7a6a107bcebcefa9640b901232..bce97af0f15d74ec35b07bdc9b7f7b567de4ae49 100644 --- a/50K/text/rot_56.txt +++ b/50K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-53.58, -71.69, -14.76) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.01, -39.22, -12.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, 0.32, 0.95) - Axis 2: (0.97, -0.19, 0.14) - Axis 3: (0.22, 0.93, -0.30) + Axis 1: (0.74, -0.63, 0.23) + Axis 2: (-0.53, -0.35, 0.77) + Axis 3: (-0.41, -0.69, -0.59) Rotation applied: x=160.9°, y=-19.3°, z=-74.7°. diff --git a/50K/text/rot_57.txt b/50K/text/rot_57.txt index 176705b82ae04dd8fb89d16adf9db95f3e812d73..18c1fbce3a1fbc1d7242d1a5c9b31d6acf98ac25 100644 --- a/50K/text/rot_57.txt +++ b/50K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (67.10, -34.63, 50.27) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (37.85, -13.02, 26.74) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.58, 0.04) - Axis 2: (-0.52, 0.76, 0.40) - Axis 3: (0.26, -0.31, 0.92) + Axis 1: (0.29, -0.53, -0.80) + Axis 2: (-0.18, -0.85, 0.50) + Axis 3: (0.94, -0.00, 0.34) Rotation applied: x=99.0°, y=-85.9°, z=98.0°. diff --git a/50K/text/rot_58.txt b/50K/text/rot_58.txt index 216b295e9df09b4ba00dbc50c740bc313fce6de0..03c1b4bc47d856eb4b2651812c243baddf6ecc8c 100644 --- a/50K/text/rot_58.txt +++ b/50K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-85.31, 16.97, 25.72) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-46.12, 11.02, 8.26) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, -0.69, 0.59) - Axis 2: (-0.12, 0.60, 0.79) - Axis 3: (0.90, 0.41, -0.18) + Axis 1: (0.35, 0.70, 0.62) + Axis 2: (0.36, 0.51, -0.78) + Axis 3: (0.86, -0.50, 0.07) Rotation applied: x=108.9°, y=11.6°, z=-139.0°. diff --git a/50K/text/rot_59.txt b/50K/text/rot_59.txt index d17e78635689a5efa68e84e6b21908170d39a641..0f16b5c6cf64926a86388d63eb0cd83c55adc244 100644 --- a/50K/text/rot_59.txt +++ b/50K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-79.62, -34.04, 27.01) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-42.16, -21.22, 9.46) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.38, -0.77) - Axis 2: (-0.74, 0.66, 0.16) - Axis 3: (-0.44, -0.65, 0.62) + Axis 1: (0.41, -0.90, 0.13) + Axis 2: (-0.22, 0.05, 0.98) + Axis 3: (0.89, 0.42, 0.18) Rotation applied: x=132.7°, y=-28.7°, z=-93.5°. diff --git a/50K/text/rot_6.txt b/50K/text/rot_6.txt index ed1fc96dd13f4fcce9a0ca5cc30474272ed23a1f..070f839fdc53146b885a1d01770c6f14acbb19ab 100644 --- a/50K/text/rot_6.txt +++ b/50K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (43.15, -61.68, 50.61) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (23.11, -28.66, 31.00) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.43, -0.73) - Axis 2: (-0.84, 0.38, 0.38) - Axis 3: (-0.12, -0.82, 0.56) + Axis 1: (0.77, 0.05, -0.63) + Axis 2: (-0.13, -0.96, -0.24) + Axis 3: (0.62, -0.26, 0.74) Rotation applied: x=-24.2°, y=-42.2°, z=-131.5°. diff --git a/50K/text/rot_60.txt b/50K/text/rot_60.txt index 05f312525eb0f6c188978807e32847d4ffee46f2..da7748493af00f150c638015ee031f5377f78f6e 100644 --- a/50K/text/rot_60.txt +++ b/50K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-56.47, 64.38, -29.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-25.64, 35.84, -19.37) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, 0.76, -0.42) - Axis 2: (0.37, -0.63, -0.69) - Axis 3: (0.78, -0.19, 0.59) + Axis 1: (-0.04, -0.43, -0.90) + Axis 2: (0.98, 0.15, -0.12) + Axis 3: (0.19, -0.89, 0.41) Rotation applied: x=123.4°, y=57.0°, z=-166.8°. diff --git a/50K/text/rot_61.txt b/50K/text/rot_61.txt index 36cfa6341fb8030199b5d41047cf5d2f6ad09a65..ecdb5a2fb5568124ff0a05a29452ddc91cdcabe2 100644 --- a/50K/text/rot_61.txt +++ b/50K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (13.05, -89.57, 5.91) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (12.58, -46.40, 2.38) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.27, 0.42) - Axis 2: (0.49, 0.57, 0.66) - Axis 3: (0.06, -0.78, 0.63) + Axis 1: (-0.49, -0.11, -0.86) + Axis 2: (0.70, 0.54, -0.46) + Axis 3: (-0.52, 0.83, 0.19) Rotation applied: x=-162.4°, y=-59.4°, z=-57.3°. diff --git a/50K/text/rot_62.txt b/50K/text/rot_62.txt index aeb9697e325b09e2922477b17faa358fc3c9e52f..9b4fd1711cf0a1bb8d0dfa22dfa9bab9ad6e4743 100644 --- a/50K/text/rot_62.txt +++ b/50K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (73.60, 47.45, 23.66) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.86, 26.09, 6.87) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.08, 0.76) - Axis 2: (0.69, -0.48, 0.54) - Axis 3: (-0.33, -0.87, -0.36) + Axis 1: (-0.42, 0.85, -0.32) + Axis 2: (-0.04, -0.37, -0.93) + Axis 3: (0.91, 0.38, -0.18) Rotation applied: x=121.5°, y=-4.6°, z=91.7°. diff --git a/50K/text/rot_63.txt b/50K/text/rot_63.txt index 0821bc4011b035ca1d8aa14cf493b36a9baf5422..3c701b73ce9e81b7d997dd95f7f635ddea4245f0 100644 --- a/50K/text/rot_63.txt +++ b/50K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (75.31, -41.60, 28.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (38.68, -20.00, 20.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.40, -0.86) - Axis 2: (-0.86, -0.26, 0.45) - Axis 3: (0.40, -0.88, 0.25) + Axis 1: (0.54, 0.64, -0.55) + Axis 2: (0.35, -0.76, -0.55) + Axis 3: (0.77, -0.10, 0.63) Rotation applied: x=-36.5°, y=-25.3°, z=-92.4°. diff --git a/50K/text/rot_64.txt b/50K/text/rot_64.txt index 8f4aec0c7703ad564fceb7f1bf3e6e46da1376a0..db2755f520a406f44c7bebeb5e8bfbde7c861d14 100644 --- a/50K/text/rot_64.txt +++ b/50K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (40.02, 79.49, 17.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (20.84, 43.24, 3.62) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.38, 0.82) - Axis 2: (-0.89, 0.04, -0.45) - Axis 3: (-0.14, 0.92, 0.36) + Axis 1: (-0.83, 0.50, -0.24) + Axis 2: (-0.06, 0.35, 0.93) + Axis 3: (0.55, 0.79, -0.26) Rotation applied: x=127.5°, y=-6.8°, z=122.7°. diff --git a/50K/text/rot_65.txt b/50K/text/rot_65.txt index e419e977756a5005e0500c387e7aba95ec7c4359..68e4b35270af8539373b363f8ad5bbeb41173f44 100644 --- a/50K/text/rot_65.txt +++ b/50K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-3.26, 43.81, 79.36) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-6.52, 20.14, 43.23) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.02, 0.39) - Axis 2: (-0.04, 1.00, -0.04) - Axis 3: (-0.39, -0.05, -0.92) + Axis 1: (0.19, -0.84, 0.50) + Axis 2: (0.85, 0.40, 0.34) + Axis 3: (-0.49, 0.36, 0.79) Rotation applied: x=26.1°, y=-56.5°, z=-47.8°. diff --git a/50K/text/rot_66.txt b/50K/text/rot_66.txt index 065a5289dee464bca7141cf794bb93e2c75b7a59..0d41e03449f3eaaa336787be02ed2d2a098b69ed 100644 --- a/50K/text/rot_66.txt +++ b/50K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (89.95, 8.85, -7.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (48.13, 0.92, 0.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, -0.27, 0.84) - Axis 2: (0.37, 0.92, 0.09) - Axis 3: (0.80, -0.27, -0.53) + Axis 1: (0.09, -0.95, -0.31) + Axis 2: (-0.36, -0.32, 0.88) + Axis 3: (0.93, -0.03, 0.37) Rotation applied: x=-29.0°, y=31.2°, z=-50.5°. diff --git a/50K/text/rot_67.txt b/50K/text/rot_67.txt index 983be00ccf8a773f8ecd8d11c96144434b519c8b..87ffedecc89b847a0c85c440e8b9e6b5cf947e4d 100644 --- a/50K/text/rot_67.txt +++ b/50K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-21.37, -81.25, -34.19) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-16.74, -42.10, -16.25) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.36, 0.42) - Axis 2: (-0.52, 0.78, -0.35) - Axis 3: (0.20, 0.50, 0.84) + Axis 1: (0.58, -0.42, 0.70) + Axis 2: (0.59, -0.37, -0.72) + Axis 3: (-0.56, -0.83, -0.03) Rotation applied: x=-28.6°, y=65.0°, z=-167.9°. diff --git a/50K/text/rot_68.txt b/50K/text/rot_68.txt index 1220603ef89e450925642b068a034d176de41eb5..3a17d78beef44b5ed9ae34d88e04a9d9c491d86f 100644 --- a/50K/text/rot_68.txt +++ b/50K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-78.08, -43.00, -16.80) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-41.19, -24.67, -3.41) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, 0.75, -0.65) - Axis 2: (0.00, -0.66, -0.75) - Axis 3: (0.99, -0.11, 0.10) + Axis 1: (-0.49, 0.60, 0.63) + Axis 2: (-0.56, 0.34, -0.76) + Axis 3: (0.67, 0.73, -0.17) Rotation applied: x=-66.0°, y=-14.6°, z=155.3°. diff --git a/50K/text/rot_69.txt b/50K/text/rot_69.txt index c3a0346d3438ded7b6afd3f90e4473916119c0ef..fdb48e9efc73b3693fac80c0d28e7f04d210f8f1 100644 --- a/50K/text/rot_69.txt +++ b/50K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (62.66, -62.82, -18.87) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (29.45, -37.23, -7.98) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, -0.84, 0.52) - Axis 2: (0.89, 0.11, 0.44) - Axis 3: (-0.42, 0.54, 0.73) + Axis 1: (-0.57, -0.39, -0.72) + Axis 2: (0.70, 0.23, -0.68) + Axis 3: (-0.43, 0.89, -0.14) Rotation applied: x=-12.1°, y=58.4°, z=-93.3°. diff --git a/50K/text/rot_7.txt b/50K/text/rot_7.txt index 0b8dbb05c9ec028e5e240df5dbd38ab466cf0c98..4679a2612ea5091cec8f2dc017db3ad6a410eb2e 100644 --- a/50K/text/rot_7.txt +++ b/50K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-27.57, -84.28, -19.10) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-18.13, -42.31, -14.10) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.00, -0.45) - Axis 2: (-0.38, -0.53, 0.76) - Axis 3: (0.24, -0.85, -0.47) + Axis 1: (-0.42, -0.04, 0.91) + Axis 2: (-0.61, 0.75, -0.24) + Axis 3: (0.67, 0.66, 0.34) Rotation applied: x=116.7°, y=49.9°, z=-52.7°. diff --git a/50K/text/rot_70.txt b/50K/text/rot_70.txt index 8daea09cbcbeff8ee43335f2deea6371c49600ae..ef1daa3c54d58536dd0afc1cf08dfe65763dd5a1 100644 --- a/50K/text/rot_70.txt +++ b/50K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-53.70, 60.98, 40.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-32.96, 29.23, 19.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.01, -0.39) - Axis 2: (-0.11, -0.95, 0.28) - Axis 3: (-0.38, 0.30, 0.88) + Axis 1: (-0.32, -0.68, 0.66) + Axis 2: (0.39, 0.54, 0.75) + Axis 3: (0.86, -0.50, -0.09) Rotation applied: x=140.6°, y=-65.3°, z=-156.4°. diff --git a/50K/text/rot_71.txt b/50K/text/rot_71.txt index 2d40ed11ac4d92bb3766a701a6f1f090559a5bb6..de2e420b30b0f1aefa0c48cd21cb7039f83b9262 100644 --- a/50K/text/rot_71.txt +++ b/50K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (89.47, 14.93, -0.85) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (46.96, 8.57, -6.20) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.16, 0.91) - Axis 2: (-0.58, 0.72, -0.38) - Axis 3: (0.72, 0.67, 0.19) + Axis 1: (-0.14, 0.95, -0.27) + Axis 2: (-0.43, -0.30, -0.85) + Axis 3: (0.89, 0.00, -0.45) Rotation applied: x=137.0°, y=0.2°, z=68.3°. diff --git a/50K/text/rot_72.txt b/50K/text/rot_72.txt index 41a728cfe51b5f804f06bec1667c81d6edb3fbb1..103e2d5421d328fd2cfb6c26851aac281975932f 100644 --- a/50K/text/rot_72.txt +++ b/50K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (80.20, -2.40, 42.32) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (39.89, -4.37, 26.59) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.19, 0.98) - Axis 2: (0.42, 0.88, 0.22) - Axis 3: (0.90, -0.43, 0.02) + Axis 1: (-0.07, 0.99, 0.15) + Axis 2: (0.82, 0.14, -0.55) + Axis 3: (-0.57, 0.08, -0.82) Rotation applied: x=-6.4°, y=5.3°, z=-52.1°. diff --git a/50K/text/rot_73.txt b/50K/text/rot_73.txt index d86d9a1158d1e135b721cc931b0f541c4f7b35b4..731db375bb318387a00fa782019f6f1cdd67e47a 100644 --- a/50K/text/rot_73.txt +++ b/50K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-14.59, 67.00, -59.38) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-12.78, 36.43, -28.75) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.22, -0.07) - Axis 2: (-0.01, 0.25, 0.97) - Axis 3: (0.23, 0.94, -0.24) + Axis 1: (0.07, 0.69, 0.72) + Axis 2: (0.80, 0.40, -0.46) + Axis 3: (-0.60, 0.61, -0.52) Rotation applied: x=-112.0°, y=-13.3°, z=77.7°. diff --git a/50K/text/rot_74.txt b/50K/text/rot_74.txt index 16a6b5265af980ed9d596d1ceefddb4d72df581e..f597363c54877a8b09e17ebe856dc9ef2f779981 100644 --- a/50K/text/rot_74.txt +++ b/50K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (82.20, -36.27, 12.47) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (45.75, -14.04, 5.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.52, 0.48) - Axis 2: (-0.22, 0.81, 0.55) - Axis 3: (-0.67, 0.28, -0.68) + Axis 1: (0.16, 0.59, 0.79) + Axis 2: (-0.07, 0.81, -0.59) + Axis 3: (0.98, -0.04, -0.17) Rotation applied: x=-178.5°, y=-59.4°, z=13.7°. diff --git a/50K/text/rot_75.txt b/50K/text/rot_75.txt index 91a2f7752c651b56a26dd618fc58ad5b86315c47..c68a6f3b6829c0b34cd3fef13e76638e0f0ffa18 100644 --- a/50K/text/rot_75.txt +++ b/50K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-68.63, 49.23, -33.08) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-32.39, 29.13, -20.48) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, 0.89, -0.33) - Axis 2: (0.59, -0.46, -0.67) - Axis 3: (0.75, -0.02, 0.67) + Axis 1: (0.16, -0.36, -0.92) + Axis 2: (0.91, 0.41, -0.01) + Axis 3: (0.38, -0.84, 0.39) Rotation applied: x=121.2°, y=63.6°, z=-153.2°. diff --git a/50K/text/rot_76.txt b/50K/text/rot_76.txt index 6f23c463a44ad67f4e745dd5621777ed63e24ff5..2a09a5422dc36c5f779c0ed8310a0c97e6924cbe 100644 --- a/50K/text/rot_76.txt +++ b/50K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-5.66, 35.48, -83.29) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (1.16, 22.52, -42.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.93, 0.02) - Axis 2: (-0.90, 0.34, -0.28) - Axis 3: (-0.25, 0.12, 0.96) + Axis 1: (-0.92, 0.32, 0.23) + Axis 2: (0.38, 0.58, 0.72) + Axis 3: (-0.10, -0.75, 0.65) Rotation applied: x=-110.5°, y=46.4°, z=-23.3°. diff --git a/50K/text/rot_77.txt b/50K/text/rot_77.txt index c9fe786e376a5138467d2915e570968d56513db2..fbc1cf799e33daccbade2878b90ca88078289007 100644 --- a/50K/text/rot_77.txt +++ b/50K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-8.34, 2.63, -90.29) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-1.92, -3.85, -47.94) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.63, 0.44) - Axis 2: (-0.43, -0.77, 0.47) - Axis 3: (0.64, 0.11, 0.76) + Axis 1: (0.67, 0.75, -0.02) + Axis 2: (0.69, -0.61, 0.38) + Axis 3: (-0.28, 0.27, 0.92) Rotation applied: x=-138.3°, y=27.6°, z=-149.9°. diff --git a/50K/text/rot_78.txt b/50K/text/rot_78.txt index ad55cffb5e1cba10106223912e087432682f0fc8..94ae7a873a6def3c2b5ed1b5547e2a48ecc3235b 100644 --- a/50K/text/rot_78.txt +++ b/50K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-55.92, 5.07, -71.24) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-30.95, -2.88, -36.76) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.91, 0.37) - Axis 2: (0.41, 0.27, -0.87) - Axis 3: (0.89, -0.33, 0.32) + Axis 1: (0.80, 0.11, -0.59) + Axis 2: (0.32, -0.91, 0.27) + Axis 3: (-0.51, -0.41, -0.76) Rotation applied: x=-130.2°, y=-6.9°, z=170.1°. diff --git a/50K/text/rot_79.txt b/50K/text/rot_79.txt index 46b0aa13467057c7d4f8a4e611678df0e3557edf..763b5b6529420d79b7d5e4ad9d7c3e09ce721de9 100644 --- a/50K/text/rot_79.txt +++ b/50K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-57.17, 49.56, -50.04) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-32.85, 21.27, -28.03) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, 0.55, 0.71) - Axis 2: (0.41, 0.59, -0.70) - Axis 3: (0.80, -0.59, -0.03) + Axis 1: (0.77, 0.24, -0.60) + Axis 2: (-0.11, 0.96, 0.24) + Axis 3: (-0.63, 0.12, -0.77) Rotation applied: x=-157.6°, y=-20.4°, z=163.7°. diff --git a/50K/text/rot_8.txt b/50K/text/rot_8.txt index b47bb88a110620de67066af411813279303f1d39..2b57fa32952842afffdd1562f806adf731dd96c5 100644 --- a/50K/text/rot_8.txt +++ b/50K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (45.27, -13.62, -77.42) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (28.66, -5.06, -38.34) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.57, 0.05) - Axis 2: (0.36, -0.45, 0.82) - Axis 3: (-0.44, 0.69, 0.58) + Axis 1: (-0.56, 0.71, -0.43) + Axis 2: (-0.37, -0.68, -0.64) + Axis 3: (0.74, 0.20, -0.64) Rotation applied: x=-110.9°, y=8.0°, z=-55.9°. diff --git a/50K/text/rot_80.txt b/50K/text/rot_80.txt index e22eef42404ceaac4c7ef0b0d86c4fdca0ddb85c..9e55d0cd3df596a86779309110777a98a1b259ba 100644 --- a/50K/text/rot_80.txt +++ b/50K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (42.58, 35.80, -71.65) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (23.46, 23.70, -34.72) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -1.00, -0.06) - Axis 2: (0.53, -0.07, 0.85) - Axis 3: (0.85, 0.00, -0.53) + Axis 1: (-0.88, 0.02, -0.48) + Axis 2: (-0.36, 0.63, 0.69) + Axis 3: (0.32, 0.78, -0.55) Rotation applied: x=-104.8°, y=4.7°, z=-2.0°. diff --git a/50K/text/rot_81.txt b/50K/text/rot_81.txt index f9ba4845ac3f48345475cd05e5eb556ee60b2e2e..95e8bea90d38ff21f420e19073e71b2b12a85810 100644 --- a/50K/text/rot_81.txt +++ b/50K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (26.87, 30.76, 80.99) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (18.34, 12.19, 42.80) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.69, -0.50) - Axis 2: (0.68, -0.00, -0.73) - Axis 3: (0.50, 0.72, 0.47) + Axis 1: (0.86, 0.33, -0.38) + Axis 2: (-0.25, 0.94, 0.24) + Axis 3: (0.44, -0.12, 0.89) Rotation applied: x=42.0°, y=-4.8°, z=40.3°. diff --git a/50K/text/rot_82.txt b/50K/text/rot_82.txt index bf445a08f0ce86736a485377348fd46dfa384166..9f8191b87680abc7877ad00d1386d006a29fa466 100644 --- a/50K/text/rot_82.txt +++ b/50K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-43.40, 63.86, 47.60) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-27.13, 29.89, 26.22) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.21, 0.09) - Axis 2: (-0.22, 0.85, -0.48) - Axis 3: (-0.03, 0.49, 0.87) + Axis 1: (0.14, -0.50, 0.85) + Axis 2: (0.54, 0.76, 0.36) + Axis 3: (0.83, -0.41, -0.38) Rotation applied: x=-37.4°, y=-84.5°, z=31.4°. diff --git a/50K/text/rot_83.txt b/50K/text/rot_83.txt index af2465b0f19851bfc3264c93e6a67075da8a56f1..51cf7f617e531e9da22813772b227b4382b7c5af 100644 --- a/50K/text/rot_83.txt +++ b/50K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-46.49, -7.95, 77.48) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-27.43, -8.66, 38.60) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.49, -0.14) - Axis 2: (-0.51, 0.81, 0.30) - Axis 3: (0.04, -0.33, 0.94) + Axis 1: (-0.43, 0.88, -0.19) + Axis 2: (-0.41, -0.38, -0.83) + Axis 3: (0.80, 0.28, -0.53) Rotation applied: x=82.8°, y=-44.5°, z=-67.8°. diff --git a/50K/text/rot_84.txt b/50K/text/rot_84.txt index 9d28fff35d98a13629c57c1029fe1724e446e5a1..884bfcc36197f36affb2e09a8af1d1f3f5a7c7f3 100644 --- a/50K/text/rot_84.txt +++ b/50K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (36.50, -81.45, 16.20) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (23.53, -41.72, 4.83) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.28, 0.74) - Axis 2: (0.58, 0.80, 0.18) - Axis 3: (0.54, -0.54, 0.65) + Axis 1: (0.79, 0.42, 0.45) + Axis 2: (-0.24, -0.45, 0.86) + Axis 3: (-0.56, 0.79, 0.26) Rotation applied: x=151.2°, y=-41.4°, z=-8.7°. diff --git a/50K/text/rot_85.txt b/50K/text/rot_85.txt index 1d0d752db7605f692c307329f062b63894bf778a..e8ef6370f9fe7064628443bc577c53273825c4b5 100644 --- a/50K/text/rot_85.txt +++ b/50K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-70.43, 1.17, 57.16) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-33.62, -1.07, 34.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, -0.57, 0.80) - Axis 2: (0.78, 0.58, 0.24) - Axis 3: (0.60, -0.59, -0.54) + Axis 1: (0.39, 0.77, 0.50) + Axis 2: (0.79, -0.56, 0.25) + Axis 3: (0.48, 0.30, -0.83) Rotation applied: x=-15.5°, y=-36.1°, z=102.6°. diff --git a/50K/text/rot_86.txt b/50K/text/rot_86.txt index 8977b823f6565f0a5e3b1d4fe3404404e7b1c999..ab1a23f715ccfd5b4973af948ef84abe26cb79ba 100644 --- a/50K/text/rot_86.txt +++ b/50K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-27.94, 84.08, -19.43) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-14.06, 43.21, -15.90) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.28, 0.91) - Axis 2: (0.52, 0.75, 0.41) - Axis 3: (0.80, -0.60, 0.08) + Axis 1: (-0.83, -0.35, -0.43) + Axis 2: (-0.55, 0.47, 0.69) + Axis 3: (0.04, -0.81, 0.59) Rotation applied: x=142.2°, y=14.7°, z=169.0°. diff --git a/50K/text/rot_87.txt b/50K/text/rot_87.txt index 47a0e6cf71a5af81c6010d9ea7ea5152c038eb6b..314c26f02569e30cc6649559e112ecd36a333332 100644 --- a/50K/text/rot_87.txt +++ b/50K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-68.28, 53.48, -26.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-33.95, 28.05, -19.43) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, 0.47, -0.86) - Axis 2: (0.08, -0.88, -0.46) - Axis 3: (0.97, -0.03, 0.23) + Axis 1: (0.40, 0.74, 0.54) + Axis 2: (0.82, -0.02, -0.57) + Axis 3: (-0.41, 0.67, -0.61) Rotation applied: x=142.4°, y=24.2°, z=-155.2°. diff --git a/50K/text/rot_88.txt b/50K/text/rot_88.txt index 65b36507ccaddc3ed0649bd0c4384f970b080153..a8fd778080418b7373b267e8f31017668e25ad94 100644 --- a/50K/text/rot_88.txt +++ b/50K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (22.89, -84.60, -23.39) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (17.32, -42.70, -13.91) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.01, 0.64) - Axis 2: (-0.58, -0.45, -0.68) - Axis 3: (-0.28, 0.89, -0.35) + Axis 1: (0.67, -0.05, 0.74) + Axis 2: (-0.51, -0.75, 0.42) + Axis 3: (-0.54, 0.66, 0.53) Rotation applied: x=-163.1°, y=-38.6°, z=-49.0°. diff --git a/50K/text/rot_89.txt b/50K/text/rot_89.txt index 56b1b849310d1961621770227367b35c968e632d..34e67242e7a3dbaa1d60b2aa9af48e20e43d5d24 100644 --- a/50K/text/rot_89.txt +++ b/50K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-10.18, -61.93, 65.49) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-5.18, -36.85, 30.53) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.86, 0.37) - Axis 2: (0.81, -0.08, -0.57) - Axis 3: (-0.47, 0.50, -0.73) + Axis 1: (-0.92, 0.35, 0.15) + Axis 2: (0.25, 0.26, 0.93) + Axis 3: (0.28, 0.90, -0.33) Rotation applied: x=95.1°, y=-23.0°, z=-31.1°. diff --git a/50K/text/rot_9.txt b/50K/text/rot_9.txt index 81724eab5bfb30bb5dd1347b08cfdd95afe724aa..e063b51e754ac8401b516831964721fed6d1cf89 100644 --- a/50K/text/rot_9.txt +++ b/50K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-63.57, -62.46, -16.90) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-36.39, -29.07, -12.15) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.42, -0.29) - Axis 2: (0.46, 0.40, -0.79) - Axis 3: (0.22, 0.81, 0.54) + Axis 1: (-0.26, 0.04, 0.97) + Axis 2: (-0.26, 0.96, -0.10) + Axis 3: (0.93, 0.27, 0.24) Rotation applied: x=104.0°, y=57.1°, z=-88.2°. diff --git a/50K/text/rot_90.txt b/50K/text/rot_90.txt index 85fc2c1d2d60e1ed33060df320e6a44d4c4a6a22..52597b6fb7d783cab380c7baeebe2020c4bd8642 100644 --- a/50K/text/rot_90.txt +++ b/50K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (11.47, -53.32, 72.48) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (1.02, -30.75, 37.02) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.39, 0.31) - Axis 2: (0.10, 0.46, 0.88) - Axis 3: (-0.48, 0.80, -0.36) + Axis 1: (-0.11, 0.81, 0.58) + Axis 2: (0.93, -0.12, 0.35) + Axis 3: (0.35, 0.58, -0.74) Rotation applied: x=53.9°, y=5.0°, z=-67.1°. diff --git a/50K/text/rot_91.txt b/50K/text/rot_91.txt index fa3729043ab1ef77f021d010085368979961b5a3..ab18d3dabf69e68c64cbcf5aefc66d900b27f1fd 100644 --- a/50K/text/rot_91.txt +++ b/50K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-13.08, 76.67, 46.68) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-8.04, 43.20, 19.65) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, -0.80, 0.59) - Axis 2: (0.76, 0.32, 0.56) - Axis 3: (0.64, -0.50, -0.58) + Axis 1: (-0.97, 0.00, -0.23) + Axis 2: (-0.23, -0.08, 0.97) + Axis 3: (0.02, -1.00, -0.08) Rotation applied: x=109.1°, y=-15.1°, z=162.0°. diff --git a/50K/text/rot_92.txt b/50K/text/rot_92.txt index 1df95857cf2c75efb10926c28186a520dafb93cc..2dd448550e34ec3736da71265511317babab0588 100644 --- a/50K/text/rot_92.txt +++ b/50K/text/rot_92.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-2.72, -75.80, 49.75) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-7.02, -40.64, 24.82) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.23, 0.26) - Axis 2: (0.25, 0.09, 0.97) - Axis 3: (-0.25, 0.97, -0.03) + Axis 1: (0.13, 0.56, 0.82) + Axis 2: (0.87, -0.47, 0.18) + Axis 3: (0.48, 0.69, -0.54) Rotation applied: x=55.3°, y=24.9°, z=-82.9°. diff --git a/50K/text/rot_93.txt b/50K/text/rot_93.txt index 6ad1154a155079708ef433daa78239733828eb37..59ada8c970d22f92209e84ec89a8d1735935c133 100644 --- a/50K/text/rot_93.txt +++ b/50K/text/rot_93.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-45.86, 77.39, -11.63) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-23.28, 40.43, -11.85) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.43, 0.87) - Axis 2: (0.34, 0.80, 0.49) - Axis 3: (0.91, -0.41, 0.04) + Axis 1: (0.74, 0.48, 0.48) + Axis 2: (-0.64, 0.27, 0.72) + Axis 3: (0.22, -0.83, 0.51) Rotation applied: x=136.2°, y=14.7°, z=-179.8°. diff --git a/50K/text/rot_94.txt b/50K/text/rot_94.txt index 3ab55ce0b8f3c204f8d4d44f37604fc4727ffa80..e654f0e35e64d47849b4fa352bb2da2b13f8b1e2 100644 --- a/50K/text/rot_94.txt +++ b/50K/text/rot_94.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (72.81, -12.00, -52.74) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (35.30, -4.58, -32.40) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.26, 0.10, 0.96) - Axis 2: (-0.40, 0.92, 0.01) - Axis 3: (0.88, 0.39, -0.28) + Axis 1: (-0.07, -0.98, 0.17) + Axis 2: (0.90, 0.01, 0.44) + Axis 3: (-0.44, 0.18, 0.88) Rotation applied: x=169.9°, y=13.8°, z=52.0°. diff --git a/50K/text/rot_95.txt b/50K/text/rot_95.txt index d6f500c36e1f919ee7f02753b0a2a4f2a63b107c..6dd060c877fb2f775f35fc1a2538f363701f2db8 100644 --- a/50K/text/rot_95.txt +++ b/50K/text/rot_95.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (50.51, -75.34, -0.59) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (22.42, -42.52, 2.54) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.64, 0.72) - Axis 2: (-0.91, -0.06, -0.42) - Axis 3: (-0.31, 0.77, 0.56) + Axis 1: (-0.65, -0.46, -0.61) + Axis 2: (0.71, -0.07, -0.70) + Axis 3: (-0.27, 0.89, -0.37) Rotation applied: x=-8.9°, y=43.7°, z=-100.8°. diff --git a/50K/text/rot_96.txt b/50K/text/rot_96.txt index a131fb957eaca8236a74e6e805665e2e25f7dfb6..d0b8e375a2898db0e762696a717236d9b1cdb4ab 100644 --- a/50K/text/rot_96.txt +++ b/50K/text/rot_96.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-80.20, 27.49, -32.25) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-44.42, 14.45, -11.61) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.21, 0.64) - Axis 2: (0.43, 0.58, 0.69) - Axis 3: (-0.52, 0.79, -0.34) + Axis 1: (0.09, 0.88, 0.46) + Axis 2: (-0.01, 0.46, -0.89) + Axis 3: (1.00, -0.08, -0.05) Rotation applied: x=-68.6°, y=-0.7°, z=105.1°. diff --git a/50K/text/rot_97.txt b/50K/text/rot_97.txt index 12d49c63421c730bdf18c44f6468ebd2ec13542b..35499259f7bb6dca1f4e060a00d2d326e527744f 100644 --- a/50K/text/rot_97.txt +++ b/50K/text/rot_97.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-23.62, -52.86, -69.83) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-10.16, -24.00, -40.47) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.52, 0.85) - Axis 2: (0.97, 0.23, 0.08) - Axis 3: (-0.24, 0.82, 0.52) + Axis 1: (0.96, -0.19, -0.21) + Axis 2: (-0.15, -0.97, 0.18) + Axis 3: (-0.24, -0.15, -0.96) Rotation applied: x=-178.2°, y=24.6°, z=-44.0°. diff --git a/50K/text/rot_98.txt b/50K/text/rot_98.txt index 4062c7503738a33acb5d8587e88a9a67e74848b4..1f57cc8f41b2ae688f08364fc4af8107e7e180da 100644 --- a/50K/text/rot_98.txt +++ b/50K/text/rot_98.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (-36.16, 30.09, 77.56) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (-13.73, 16.57, 43.06) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.08, -0.76) - Axis 2: (-0.63, -0.62, 0.47) - Axis 3: (0.43, -0.78, -0.45) + Axis 1: (-0.37, -0.92, 0.16) + Axis 2: (-0.93, 0.36, -0.03) + Axis 3: (0.03, 0.16, 0.99) Rotation applied: x=21.2°, y=-10.5°, z=95.5°. diff --git a/50K/text/rot_99.txt b/50K/text/rot_99.txt index 150a2c7c4da74567a5a79768195264340cf964fa..46acb60668c97092667ab99565dcf6765815f3c5 100644 --- a/50K/text/rot_99.txt +++ b/50K/text/rot_99.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.1 Å in x, 17.3 Å in y, and 18.5 Å in z, enclosing a volume of 5444.8 ų. -Its center of mass is located at (55.12, 49.33, -52.50) Å. -The radius of gyration is 7.29 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 988.9 Ų, leading to a sphericity of 1.514. -Asphericity β = 0.505, acylindricity γ = 0.231; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. -Nearest‐neighbour distances span 0.85–13.22 Å (mean 9.70 ± 3.52). -Coordination variance is 2.21. -The mean Ti–O bond length is 2.00 Å (std 0.13 Å), with bonds ranging from 1.80 to 2.28 Å. -The mean O–Ti–O bond angle is 105.1° (std 29.2°), spanning 21.9° to 178.5°. +The nanoparticle spans about 17.2 Å in x, 17.2 Å in y, and 17.6 Å in z, enclosing a volume of 5184.9 ų. +Its center of mass is located at (27.75, 30.72, -24.56) Å. +The radius of gyration is 7.15 Å. +On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 957.5 Ų, leading to a sphericity of 1.513. +Asphericity β = 0.371, acylindricity γ = 0.388; axis ratios (long:mid:short) ≈ 1.02:1.01:1.00. +Nearest‐neighbour distances span 0.85–12.98 Å (mean 9.52 ± 3.45). +Coordination variance is 2.56. +The mean Ti–O bond length is 2.01 Å (std 0.14 Å), with bonds ranging from 1.79 to 2.28 Å. +The mean O–Ti–O bond angle is 105.7° (std 31.4°), spanning 21.9° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.97, 0.05) - Axis 2: (-0.20, 0.00, -0.98) - Axis 3: (0.95, 0.23, -0.19) + Axis 1: (-0.63, -0.15, -0.76) + Axis 2: (-0.72, 0.48, 0.50) + Axis 3: (-0.29, -0.86, 0.41) Rotation applied: x=-105.3°, y=-16.2°, z=12.1°. diff --git a/550K/text/rot_0.txt b/550K/text/rot_0.txt index 80717711af661061deb6cadad7a8fbf005a3ab49..a1ba4420b5a699e7215f7d150b276f1e17033792 100644 --- a/550K/text/rot_0.txt +++ b/550K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (25.37, 25.38, 32.08) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.74, 0.65) - Axis 2: (-0.26, 0.61, 0.75) - Axis 3: (0.96, 0.27, 0.12) + Axis 1: (-0.95, 0.12, 0.30) + Axis 2: (0.22, 0.90, 0.37) + Axis 3: (0.22, -0.41, 0.88) Rotation applied: x=0°, y=0°, z=0°. diff --git a/550K/text/rot_1.txt b/550K/text/rot_1.txt index ff68d5b9db3b89f0fbb8054917e84de63fe83532..361d983a85aa97f00496c952217ff6243cf12c22 100644 --- a/550K/text/rot_1.txt +++ b/550K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (85.23, 30.02, 7.93) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (43.16, 21.15, 2.72) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.92, 0.22) - Axis 2: (-0.75, -0.10, 0.65) - Axis 3: (0.58, 0.37, 0.73) + Axis 1: (-0.08, -0.27, -0.96) + Axis 2: (0.99, -0.11, -0.05) + Axis 3: (0.09, 0.96, -0.28) Rotation applied: x=-175.8°, y=-56.9°, z=54.6°. diff --git a/550K/text/rot_10.txt b/550K/text/rot_10.txt index a1f8e397d5fd0077ebf148b545def7b4f46c1d99..9823cc017474f5fb4ff7647cead9ef6c6a8de7fa 100644 --- a/550K/text/rot_10.txt +++ b/550K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-12.59, -83.10, -34.14) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-2.72, -42.67, -22.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.18, 0.69) - Axis 2: (-0.60, -0.36, -0.71) - Axis 3: (-0.38, 0.91, -0.14) + Axis 1: (-0.66, 0.57, -0.49) + Axis 2: (-0.55, -0.81, -0.20) + Axis 3: (0.51, -0.14, -0.85) Rotation applied: x=173.2°, y=-13.5°, z=-50.9°. diff --git a/550K/text/rot_11.txt b/550K/text/rot_11.txt index 49185a3020e0fe8a061050ac3f4261b7a3782864..97606a694f8bba8aee143731dbc52a82120ed93f 100644 --- a/550K/text/rot_11.txt +++ b/550K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-51.22, 32.87, -67.27) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-31.68, 14.94, -33.02) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.38, 0.44) - Axis 2: (0.30, 0.38, 0.88) - Axis 3: (-0.50, 0.84, -0.19) + Axis 1: (-0.27, 0.91, 0.32) + Axis 2: (-0.15, 0.29, -0.95) + Axis 3: (0.95, 0.31, -0.06) Rotation applied: x=-113.0°, y=-6.0°, z=120.7°. diff --git a/550K/text/rot_12.txt b/550K/text/rot_12.txt index 90ef92bdd9a23f72b9d6213346529cdf6c2129ff..a6922f2f441c9da6709fd6c15e446dfa53a4bf4f 100644 --- a/550K/text/rot_12.txt +++ b/550K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (53.45, -65.48, -32.92) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (30.91, -34.80, -12.26) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.07, -0.89) - Axis 2: (0.89, 0.01, -0.45) - Axis 3: (0.02, 1.00, 0.07) + Axis 1: (-0.50, -0.85, 0.20) + Axis 2: (-0.49, 0.46, 0.74) + Axis 3: (-0.71, 0.27, -0.65) Rotation applied: x=-75.9°, y=-9.7°, z=-101.7°. diff --git a/550K/text/rot_13.txt b/550K/text/rot_13.txt index 5df5432db88a77ec75b8dfe05d86e3ad6c947464..73d939bdbd4ab7def3aefb29c93f6c311119e1bc 100644 --- a/550K/text/rot_13.txt +++ b/550K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-63.64, -64.43, 5.25) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-35.21, -31.86, 7.91) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.39, 0.87) - Axis 2: (0.01, 0.92, -0.40) - Axis 3: (0.95, 0.11, 0.29) + Axis 1: (-0.80, 0.41, -0.44) + Axis 2: (0.36, 0.91, 0.19) + Axis 3: (0.48, -0.01, -0.88) Rotation applied: x=-29.9°, y=15.4°, z=169.0°. diff --git a/550K/text/rot_14.txt b/550K/text/rot_14.txt index e7bd02c2dc3124c8b90b616a38c055192884206d..da07b33da5d7932d58fba9210b3adf44fcb5b9be 100644 --- a/550K/text/rot_14.txt +++ b/550K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-61.33, -10.96, 65.93) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-30.01, -1.31, 37.61) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, 0.79, 0.47) - Axis 2: (-0.00, 0.51, -0.86) - Axis 3: (0.93, -0.32, -0.20) + Axis 1: (-0.77, 0.56, -0.29) + Axis 2: (0.61, 0.55, -0.57) + Axis 3: (0.16, 0.61, 0.77) Rotation applied: x=12.9°, y=-1.5°, z=146.7°. diff --git a/550K/text/rot_15.txt b/550K/text/rot_15.txt index 20a5f6e3407b240d991deb3e1dbb8809691858e0..53e84b05aaf8967cb189825861d8d5735163faa7 100644 --- a/550K/text/rot_15.txt +++ b/550K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (14.19, 64.66, 62.03) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (2.38, 32.82, 35.14) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.24, 0.44) - Axis 2: (-0.25, 0.97, 0.05) - Axis 3: (-0.44, -0.07, -0.90) + Axis 1: (-0.49, 0.47, -0.74) + Axis 2: (0.38, 0.87, 0.31) + Axis 3: (0.79, -0.13, -0.60) Rotation applied: x=-7.7°, y=-64.4°, z=-30.6°. diff --git a/550K/text/rot_16.txt b/550K/text/rot_16.txt index fb0501fa91cbccdc81542a8dda0b8b100152ba83..193367907cced294f2671232fd6f62bdf2b9ddff 100644 --- a/550K/text/rot_16.txt +++ b/550K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-22.74, -87.64, 5.50) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-6.38, -47.60, 3.22) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.24, -0.09) - Axis 2: (0.11, 0.72, 0.68) - Axis 3: (0.23, 0.65, -0.72) + Axis 1: (-0.11, -0.16, 0.98) + Axis 2: (0.59, 0.78, 0.20) + Axis 3: (0.80, -0.60, -0.01) Rotation applied: x=-141.7°, y=-62.0°, z=-97.6°. diff --git a/550K/text/rot_17.txt b/550K/text/rot_17.txt index e3096e3b59b4360bda7c95eb306d0fff65300245..79ea8e8881a8202f03d5ebd585f948394126699f 100644 --- a/550K/text/rot_17.txt +++ b/550K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (54.49, -58.31, 43.12) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (24.90, -34.98, 21.76) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.64, 0.74, 0.20) - Axis 2: (-0.06, 0.31, -0.95) - Axis 3: (0.76, -0.60, -0.24) + Axis 1: (-0.60, 0.35, 0.72) + Axis 2: (0.68, -0.24, 0.69) + Axis 3: (-0.41, -0.90, 0.10) Rotation applied: x=50.3°, y=30.3°, z=-43.2°. diff --git a/550K/text/rot_18.txt b/550K/text/rot_18.txt index 08a9df5e4d7b2680d13f925faa19131f73b179c0..fa18513dfdc2759ab2df75b790b46d7d1c8553dc 100644 --- a/550K/text/rot_18.txt +++ b/550K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (7.82, -88.37, -18.93) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (2.23, -45.57, -15.36) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, -0.18, 0.94) - Axis 2: (0.64, 0.77, -0.05) - Axis 3: (0.71, -0.61, -0.34) + Axis 1: (-0.94, 0.10, 0.33) + Axis 2: (-0.02, -0.97, 0.24) + Axis 3: (0.34, 0.22, 0.91) Rotation applied: x=134.1°, y=27.5°, z=-24.0°. diff --git a/550K/text/rot_19.txt b/550K/text/rot_19.txt index 7f78ce71540185b5ec31be42516b62c59de2cea1..9c8693e3c9c9f3a705644536fb215483805ab632 100644 --- a/550K/text/rot_19.txt +++ b/550K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (4.25, -57.56, -69.98) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (7.55, -31.94, -35.22) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.30, -0.31) - Axis 2: (-0.35, -0.08, 0.93) - Axis 3: (0.25, 0.95, 0.18) + Axis 1: (-0.39, -0.85, 0.36) + Axis 2: (0.22, 0.29, 0.93) + Axis 3: (0.90, -0.44, -0.08) Rotation applied: x=-121.2°, y=-6.5°, z=-102.5°. diff --git a/550K/text/rot_2.txt b/550K/text/rot_2.txt index 9d7d523b1545ee67d5ac7c6db3d29bec3b987723..bc3dcf0308e6b4ad9eb599cae7e11d7cb7886049 100644 --- a/550K/text/rot_2.txt +++ b/550K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (53.28, -14.05, -72.06) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (26.94, -13.08, -37.69) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.97, 0.03) - Axis 2: (-0.97, 0.23, 0.10) - Axis 3: (0.10, 0.01, 0.99) + Axis 1: (-0.61, 0.10, -0.78) + Axis 2: (0.78, 0.21, -0.59) + Axis 3: (-0.11, 0.97, 0.21) Rotation applied: x=-115.5°, y=67.0°, z=-168.9°. diff --git a/550K/text/rot_20.txt b/550K/text/rot_20.txt index 5069eb1ae1508cbec175734cfbf164e65add8e7c..b79a5ee7c400f91d99cac31bc6f06af58d830f55 100644 --- a/550K/text/rot_20.txt +++ b/550K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-67.44, -19.67, -57.40) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-38.82, -6.29, -27.76) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.73, 0.41) - Axis 2: (0.78, 0.62, -0.05) - Axis 3: (0.29, -0.29, 0.91) + Axis 1: (-0.17, -0.59, 0.79) + Axis 2: (0.52, 0.62, 0.58) + Axis 3: (0.83, -0.51, -0.21) Rotation applied: x=-68.7°, y=56.2°, z=105.2°. diff --git a/550K/text/rot_21.txt b/550K/text/rot_21.txt index 03f50b454638d53eef32c8c9e66c040dcf65825e..61fd424dfba3eec88cc62c5750fbba8c8dac8470 100644 --- a/550K/text/rot_21.txt +++ b/550K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (21.62, -86.88, -14.58) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (6.83, -46.31, -11.22) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.08, -0.64) - Axis 2: (-0.28, -0.86, 0.44) - Axis 3: (-0.58, 0.51, 0.64) + Axis 1: (-0.62, -0.03, 0.78) + Axis 2: (0.38, -0.88, 0.27) + Axis 3: (0.68, 0.47, 0.56) Rotation applied: x=106.0°, y=53.6°, z=-27.7°. diff --git a/550K/text/rot_22.txt b/550K/text/rot_22.txt index fa2b8e64ca88c2d4971fc501625784bd33abf39e..8362ef7ac79ad7eb0584233c7415258540460672 100644 --- a/550K/text/rot_22.txt +++ b/550K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (80.31, 23.80, 34.82) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (39.63, 15.99, 22.15) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, -0.57, -0.68) - Axis 2: (-0.63, -0.75, 0.19) - Axis 3: (0.62, -0.34, 0.71) + Axis 1: (-0.17, 0.68, -0.71) + Axis 2: (0.98, 0.18, -0.06) + Axis 3: (-0.09, 0.71, 0.70) Rotation applied: x=-48.2°, y=-54.9°, z=-50.9°. diff --git a/550K/text/rot_23.txt b/550K/text/rot_23.txt index 29235891cf002fcb3d88d86d4e1d2403e414b2be..85a2218544c7eef54c15ae1fbf4e67a8bdcf89ba 100644 --- a/550K/text/rot_23.txt +++ b/550K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-25.67, 55.40, -67.09) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-11.64, 33.74, -32.30) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.78, -0.52) - Axis 2: (0.84, -0.51, 0.18) - Axis 3: (-0.40, -0.37, 0.84) + Axis 1: (-0.80, -0.05, 0.60) + Axis 2: (-0.59, 0.26, -0.76) + Axis 3: (0.12, 0.96, 0.24) Rotation applied: x=-81.7°, y=43.3°, z=26.2°. diff --git a/550K/text/rot_24.txt b/550K/text/rot_24.txt index d73ae71d7f8b78039509f639eb7729a80ea59831..2f4a466f88c2cc8201d57e99c3a3d84c5a24fdb7 100644 --- a/550K/text/rot_24.txt +++ b/550K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (38.55, 76.07, 30.91) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (18.60, 38.75, 21.66) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.25, 0.93) - Axis 2: (-0.34, 0.93, 0.15) - Axis 3: (0.90, 0.28, 0.33) + Axis 1: (-0.94, 0.27, -0.21) + Axis 2: (0.29, 0.95, -0.09) + Axis 3: (-0.18, 0.15, 0.97) Rotation applied: x=-33.8°, y=-23.6°, z=-0.6°. diff --git a/550K/text/rot_25.txt b/550K/text/rot_25.txt index 5f7c9676acc3222a00d68fb3433dfba5de619720..3c5122ba8513f33e044e77465adace9d7c976268 100644 --- a/550K/text/rot_25.txt +++ b/550K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-23.45, 46.66, 74.17) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-6.83, 26.18, 39.81) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.30, -0.10) - Axis 2: (-0.03, -0.23, 0.97) - Axis 3: (-0.32, 0.92, 0.21) + Axis 1: (0.23, -0.91, 0.34) + Axis 2: (-0.56, 0.16, 0.81) + Axis 3: (0.79, 0.38, 0.47) Rotation applied: x=35.2°, y=2.3°, z=99.8°. diff --git a/550K/text/rot_26.txt b/550K/text/rot_26.txt index ffcb78a0a94d6d47bb5f9a3bfdd4d7470ad24cf4..af6d3f905df5a04176fc9ceb6de2b41b5bdd13bc 100644 --- a/550K/text/rot_26.txt +++ b/550K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-3.84, -89.27, -15.65) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-0.51, -46.13, -13.76) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.16, 0.94) - Axis 2: (0.72, 0.60, 0.33) - Axis 3: (0.62, -0.78, 0.06) + Axis 1: (-0.92, 0.33, -0.22) + Axis 2: (0.36, 0.92, -0.16) + Axis 3: (-0.15, 0.22, 0.96) Rotation applied: x=148.9°, y=-1.4°, z=-34.5°. diff --git a/550K/text/rot_27.txt b/550K/text/rot_27.txt index ba907bc1c3a8b0a8a3bf70744962e3d10656f7e3..28e7d773efa52158e5dcdd304f0b219b772cd9ce 100644 --- a/550K/text/rot_27.txt +++ b/550K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-78.44, -31.03, -33.35) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-38.62, -17.97, -22.43) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.31, 0.82) - Axis 2: (-0.71, 0.41, -0.57) - Axis 3: (0.52, 0.86, -0.02) + Axis 1: (-0.04, -0.95, 0.31) + Axis 2: (1.00, -0.01, 0.10) + Axis 3: (-0.09, 0.32, 0.94) Rotation applied: x=164.4°, y=-3.6°, z=-104.1°. diff --git a/550K/text/rot_28.txt b/550K/text/rot_28.txt index d24c9da665950721972d19331e1fe8ba154881c8..5af4c806eea4dcbc79b4aa515bf3a23d3206f2aa 100644 --- a/550K/text/rot_28.txt +++ b/550K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (90.62, 2.97, 2.89) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (47.47, 5.12, 6.09) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.58, 0.81) - Axis 2: (0.68, 0.62, -0.40) - Axis 3: (0.74, -0.53, 0.43) + Axis 1: (-0.25, 0.77, -0.59) + Axis 2: (0.91, -0.02, -0.42) + Axis 3: (0.34, 0.64, 0.69) Rotation applied: x=-69.1°, y=-38.3°, z=-48.6°. diff --git a/550K/text/rot_29.txt b/550K/text/rot_29.txt index a356b49442eb3dd321b5a7ecaf07d6bc6edf6e90..7cd60c3ea22c58c5ec99fe96efe1ba51b91ec66c 100644 --- a/550K/text/rot_29.txt +++ b/550K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (73.57, 24.01, -47.32) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (41.85, 8.60, -22.17) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.72, -0.45) - Axis 2: (0.74, 0.64, 0.18) - Axis 3: (-0.42, 0.25, 0.87) + Axis 1: (0.04, 0.57, 0.82) + Axis 2: (0.57, 0.66, -0.48) + Axis 3: (0.82, -0.49, 0.30) Rotation applied: x=-54.9°, y=55.2°, z=-61.3°. diff --git a/550K/text/rot_3.txt b/550K/text/rot_3.txt index 68ce80830a01af011def8bff608b0f90ed2a651d..ad6a1b499275655c53b2f70bc10cd0c089182a73 100644 --- a/550K/text/rot_3.txt +++ b/550K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-60.83, -18.98, -64.56) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-32.49, -15.41, -32.00) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, 0.92, -0.37) - Axis 2: (0.08, -0.38, -0.92) - Axis 3: (0.99, -0.06, 0.11) + Axis 1: (-0.88, 0.24, 0.41) + Axis 2: (0.40, -0.11, 0.91) + Axis 3: (-0.27, -0.96, 0.00) Rotation applied: x=-117.6°, y=-10.7°, z=177.8°. diff --git a/550K/text/rot_30.txt b/550K/text/rot_30.txt index ecf5b392b6f766833913d3139fcf4ca885024daa..e7f50965849a1f96e8e290826d28dbebfae97ea8 100644 --- a/550K/text/rot_30.txt +++ b/550K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (28.90, 18.65, 83.94) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (18.96, 5.41, 43.91) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, -0.74, -0.07) - Axis 2: (-0.27, -0.33, 0.90) - Axis 3: (0.69, 0.58, 0.42) + Axis 1: (-0.74, -0.66, 0.14) + Axis 2: (-0.13, 0.34, 0.93) + Axis 3: (-0.66, 0.67, -0.33) Rotation applied: x=46.8°, y=-8.9°, z=33.7°. diff --git a/550K/text/rot_31.txt b/550K/text/rot_31.txt index 40b5872ee4c2c049c4f2da20dfa03356048c2a2e..25c1fbf30a3314f2d71238f94bdbd86ba1f659d3 100644 --- a/550K/text/rot_31.txt +++ b/550K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-41.85, -53.19, -60.40) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-25.47, -23.60, -33.34) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.78, -0.28) - Axis 2: (0.82, 0.57, -0.05) - Axis 3: (-0.13, 0.26, 0.96) + Axis 1: (-0.54, -0.11, 0.84) + Axis 2: (0.34, 0.88, 0.33) + Axis 3: (-0.77, 0.46, -0.44) Rotation applied: x=-175.8°, y=74.8°, z=1.4°. diff --git a/550K/text/rot_32.txt b/550K/text/rot_32.txt index c260179572d52272a01858dce9a356b11d03b376..4e0d66adc7243fecd7dc2efb8e1524c36b4f50cd 100644 --- a/550K/text/rot_32.txt +++ b/550K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (75.94, 32.17, 37.78) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (40.52, 12.09, 23.01) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.86, -0.51) - Axis 2: (-0.18, -0.52, -0.84) - Axis 3: (0.98, -0.01, -0.21) + Axis 1: (-0.73, 0.30, 0.62) + Axis 2: (0.59, 0.74, 0.33) + Axis 3: (0.36, -0.61, 0.71) Rotation applied: x=4.8°, y=20.6°, z=-15.7°. diff --git a/550K/text/rot_33.txt b/550K/text/rot_33.txt index 8fe93eca85575a5c3742fe6608eb41094fd11d5f..8bd5ad14eb4312eabd81197434484b64ad44b57b 100644 --- a/550K/text/rot_33.txt +++ b/550K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (31.75, -76.37, 37.27) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (20.50, -37.14, 22.75) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.54, -0.56) - Axis 2: (-0.75, 0.62, 0.24) - Axis 3: (-0.21, -0.57, 0.79) + Axis 1: (-0.58, -0.14, 0.81) + Axis 2: (-0.22, 0.98, 0.01) + Axis 3: (-0.79, -0.17, -0.59) Rotation applied: x=-51.4°, y=-63.3°, z=-135.7°. diff --git a/550K/text/rot_34.txt b/550K/text/rot_34.txt index fb909d2200eb7409d29554bb541cbfadcacc136f..6bac1cb9235c697a9155ab4de97b85138c3c82ca 100644 --- a/550K/text/rot_34.txt +++ b/550K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (18.04, 84.44, -27.82) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (7.81, 46.54, -9.51) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, 0.34, 0.90) - Axis 2: (-0.56, 0.71, -0.43) - Axis 3: (0.79, 0.61, -0.01) + Axis 1: (-0.96, -0.14, -0.24) + Axis 2: (-0.07, -0.71, 0.70) + Axis 3: (-0.27, 0.69, 0.68) Rotation applied: x=-74.0°, y=-12.9°, z=27.2°. diff --git a/550K/text/rot_35.txt b/550K/text/rot_35.txt index 0fe1c31a44f79465bb044cd6a6ae42fc248d5f80..a847a9904fad0b4f1b0335857e81dd72d6991154 100644 --- a/550K/text/rot_35.txt +++ b/550K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (66.14, -29.41, -54.68) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (33.08, -11.82, -32.92) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.66, -0.69) - Axis 2: (0.04, -0.71, -0.70) - Axis 3: (0.96, 0.23, -0.18) + Axis 1: (-0.78, -0.59, -0.22) + Axis 2: (-0.63, 0.70, 0.35) + Axis 3: (0.05, -0.41, 0.91) Rotation applied: x=177.7°, y=4.5°, z=29.7°. diff --git a/550K/text/rot_36.txt b/550K/text/rot_36.txt index 55dae3d3a5fcbb5f7111f10beadf4a84fb228998..5acabd3af1912360f9262c2bae47e435f3f66f37 100644 --- a/550K/text/rot_36.txt +++ b/550K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-55.33, -55.72, -45.42) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-30.28, -25.13, -27.73) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.72, -0.67) - Axis 2: (0.98, 0.18, -0.05) - Axis 3: (-0.08, 0.67, 0.74) + Axis 1: (-0.60, 0.46, 0.66) + Axis 2: (0.65, 0.76, 0.06) + Axis 3: (0.47, -0.46, 0.75) Rotation applied: x=145.8°, y=53.8°, z=-57.7°. diff --git a/550K/text/rot_37.txt b/550K/text/rot_37.txt index adb90846d51c6eba9dad2c71fd0cea4f9f916c7c..adf060cb291f9926235c3710197735c38e5bb59c 100644 --- a/550K/text/rot_37.txt +++ b/550K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-21.45, -37.85, -79.60) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-16.91, -19.79, -40.49) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.06, 0.24) - Axis 2: (0.13, 0.95, 0.29) - Axis 3: (-0.21, 0.31, -0.93) + Axis 1: (0.12, -0.78, 0.62) + Axis 2: (-0.18, 0.59, 0.78) + Axis 3: (0.98, 0.21, 0.07) Rotation applied: x=-105.4°, y=51.0°, z=117.7°. diff --git a/550K/text/rot_38.txt b/550K/text/rot_38.txt index 1bf0ff77d98f7fcdcc7e1de3d95780658f7d18b1..e027d5f54703d299f2c4c1805e8be55e23e53211 100644 --- a/550K/text/rot_38.txt +++ b/550K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-62.25, 48.33, -44.92) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-30.11, 24.28, -28.66) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.24, 0.86) - Axis 2: (-0.04, 0.96, -0.29) - Axis 3: (0.89, 0.17, 0.42) + Axis 1: (-0.72, -0.66, -0.21) + Axis 2: (-0.66, 0.75, -0.08) + Axis 3: (-0.21, -0.08, 0.97) Rotation applied: x=156.8°, y=26.0°, z=-150.5°. diff --git a/550K/text/rot_39.txt b/550K/text/rot_39.txt index 111ab81b088c5d157a33e4b281e7aa856c6b80c6..bb849de869821fd967560aa5b44f56dc948cd8d7 100644 --- a/550K/text/rot_39.txt +++ b/550K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (52.55, 29.90, 67.62) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (31.61, 11.69, 34.37) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.68, 0.25) - Axis 2: (-0.09, 0.26, -0.96) - Axis 3: (0.72, 0.68, 0.12) + Axis 1: (-0.57, -0.70, 0.42) + Axis 2: (0.15, 0.42, 0.90) + Axis 3: (-0.81, 0.57, -0.13) Rotation applied: x=54.5°, y=9.9°, z=40.0°. diff --git a/550K/text/rot_4.txt b/550K/text/rot_4.txt index 266a738b02e65ccafc7009b4f18ed64af964bdad..e301d0a4eac9a5a0857064659be0a45d4f44b112 100644 --- a/550K/text/rot_4.txt +++ b/550K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (45.91, 3.26, 78.17) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (28.69, -0.90, 38.65) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.42, 0.45) - Axis 2: (0.10, -0.64, 0.76) - Axis 3: (0.61, 0.64, 0.46) + Axis 1: (-0.47, -0.88, 0.03) + Axis 2: (0.06, -0.00, 1.00) + Axis 3: (-0.88, 0.48, 0.06) Rotation applied: x=70.6°, y=-10.5°, z=47.8°. diff --git a/550K/text/rot_40.txt b/550K/text/rot_40.txt index c9ed6e682c401d731b4c3c7fe53e2d813befe3e0..f57972d7f5b11d86bc0c7bfecfe724b87e0cdf86 100644 --- a/550K/text/rot_40.txt +++ b/550K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-18.97, -45.41, -76.21) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-11.48, -18.96, -42.73) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.86, -0.45) - Axis 2: (0.84, 0.40, 0.36) - Axis 3: (0.50, -0.30, -0.82) + Axis 1: (-0.87, 0.02, 0.50) + Axis 2: (0.31, 0.81, 0.50) + Axis 3: (-0.39, 0.59, -0.71) Rotation applied: x=-170.9°, y=48.0°, z=-5.6°. diff --git a/550K/text/rot_41.txt b/550K/text/rot_41.txt index eb8f6bee45b81acf53cf53739b3372b314568462..95292cebb1eb6acf5e81764dff8deee101e251ea 100644 --- a/550K/text/rot_41.txt +++ b/550K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-16.33, -38.91, -80.30) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-14.20, -19.09, -41.85) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.28, 0.07) - Axis 2: (0.29, 0.92, 0.27) - Axis 3: (-0.01, -0.28, 0.96) + Axis 1: (0.15, 0.73, -0.66) + Axis 2: (0.17, -0.68, -0.71) + Axis 3: (0.97, 0.01, 0.23) Rotation applied: x=-119.3°, y=57.1°, z=94.2°. diff --git a/550K/text/rot_42.txt b/550K/text/rot_42.txt index bc9667542dc1c7473b50cb23440b7deac2cff51b..c72953c77747827df80ca9056d93b95dac00abfe 100644 --- a/550K/text/rot_42.txt +++ b/550K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (85.70, 14.21, -26.13) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (43.44, 7.61, -19.30) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.06, 0.95) - Axis 2: (-0.74, 0.61, 0.28) - Axis 3: (0.60, 0.79, -0.15) + Axis 1: (-0.10, -1.00, -0.01) + Axis 2: (-0.99, 0.10, -0.10) + Axis 3: (-0.10, 0.00, 1.00) Rotation applied: x=149.4°, y=11.1°, z=69.9°. diff --git a/550K/text/rot_43.txt b/550K/text/rot_43.txt index 5e8282203890fec8a5d1b7442aa7a40ba568c6c0..50beff72bc3154d3be8bbcfb3170211cd9fcfc11 100644 --- a/550K/text/rot_43.txt +++ b/550K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-40.75, -65.96, 47.09) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-24.03, -30.77, 28.15) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.69, 0.55) - Axis 2: (-0.25, 0.50, -0.83) - Axis 3: (0.85, 0.52, 0.06) + Axis 1: (-0.85, -0.16, -0.49) + Axis 2: (-0.05, -0.92, 0.39) + Axis 3: (-0.52, 0.35, 0.78) Rotation applied: x=4.8°, y=11.9°, z=-163.3°. diff --git a/550K/text/rot_44.txt b/550K/text/rot_44.txt index 62498a68efa98d9daf6989c9373712c79ce356f7..2424c20f7b40e47463df23877b0ebaf1206c79db 100644 --- a/550K/text/rot_44.txt +++ b/550K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (55.97, -7.90, -70.95) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (33.89, -2.28, -34.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.76, 0.29, 0.58) - Axis 2: (-0.30, -0.64, 0.71) - Axis 3: (0.58, -0.71, -0.40) + Axis 1: (0.34, -0.94, 0.06) + Axis 2: (-0.21, -0.02, 0.98) + Axis 3: (0.92, 0.34, 0.20) Rotation applied: x=-101.5°, y=6.9°, z=-54.8°. diff --git a/550K/text/rot_45.txt b/550K/text/rot_45.txt index 371b876e76df195eed1287f0f744fd08c6668ee4..77a29cbf6ae34d2c9079fc09059a2f5d6d78f23d 100644 --- a/550K/text/rot_45.txt +++ b/550K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (54.97, 29.47, -65.87) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (25.29, 13.46, -38.68) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.33, -0.68) - Axis 2: (-0.74, 0.43, 0.51) - Axis 3: (-0.13, -0.84, 0.52) + Axis 1: (-0.31, 0.94, -0.18) + Axis 2: (0.90, 0.22, -0.38) + Axis 3: (0.32, 0.28, 0.91) Rotation applied: x=176.5°, y=27.1°, z=100.4°. diff --git a/550K/text/rot_46.txt b/550K/text/rot_46.txt index c7f82692e79a3c96b5574542c61b8a8b803eaed6..2b6a03cb856bb80fab9744e5d801a0d141965594 100644 --- a/550K/text/rot_46.txt +++ b/550K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-31.71, 84.84, -5.01) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-21.94, 42.83, -1.00) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.32, 0.32) - Axis 2: (-0.45, 0.52, -0.73) - Axis 3: (-0.07, 0.79, 0.61) + Axis 1: (0.17, 0.38, 0.91) + Axis 2: (-0.02, 0.92, -0.38) + Axis 3: (0.99, -0.05, -0.16) Rotation applied: x=-117.2°, y=-54.5°, z=96.5°. diff --git a/550K/text/rot_47.txt b/550K/text/rot_47.txt index cac2394773f896b582249cf49a378e0a47ad685c..9837bc472cbf25aac04dff3c6fee135bf1f0a24d 100644 --- a/550K/text/rot_47.txt +++ b/550K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (31.42, 45.84, 71.70) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (21.68, 24.73, 35.15) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.13, 0.47) - Axis 2: (-0.49, 0.28, -0.83) - Axis 3: (0.03, 0.95, 0.30) + Axis 1: (-0.23, 0.95, -0.20) + Axis 2: (-0.04, -0.21, -0.98) + Axis 3: (0.97, 0.22, -0.08) Rotation applied: x=69.9°, y=-0.7°, z=89.4°. diff --git a/550K/text/rot_48.txt b/550K/text/rot_48.txt index 2c53047c87b08684c56f281fc0780d47adf13d42..c33bb1de0194a6cf9043c9e0e578e72710205738 100644 --- a/550K/text/rot_48.txt +++ b/550K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-69.18, -11.14, 57.61) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-39.00, -9.45, 26.59) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.65, -0.64) - Axis 2: (-0.88, 0.46, 0.11) - Axis 3: (-0.23, -0.61, 0.76) + Axis 1: (0.28, -0.77, 0.57) + Axis 2: (-0.62, 0.31, 0.72) + Axis 3: (0.73, 0.55, 0.39) Rotation applied: x=108.5°, y=-38.0°, z=-92.9°. diff --git a/550K/text/rot_49.txt b/550K/text/rot_49.txt index 47113cd4fb6c4a6614da2c84bd95aefae1f9872c..c9387214a5fe22fdd713d54f53031234b3aa6857 100644 --- a/550K/text/rot_49.txt +++ b/550K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (14.88, -47.49, -75.84) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (3.06, -22.75, -42.31) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.42, -0.41) - Axis 2: (0.31, 0.90, 0.31) - Axis 3: (0.50, 0.13, -0.85) + Axis 1: (-0.58, -0.60, 0.56) + Axis 2: (-0.34, 0.79, 0.50) + Axis 3: (-0.74, 0.10, -0.66) Rotation applied: x=-169.3°, y=52.0°, z=42.0°. diff --git a/550K/text/rot_5.txt b/550K/text/rot_5.txt index 48b8c95fa2253160d8211f832ae47138d9b7b167..6468bbe549757ef4f9ed5669fffb256f7666d7fb 100644 --- a/550K/text/rot_5.txt +++ b/550K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-48.85, 76.25, 5.35) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-28.70, 38.60, -1.91) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.29, 0.80) - Axis 2: (0.11, 0.91, -0.41) - Axis 3: (0.84, -0.30, -0.45) + Axis 1: (-0.77, -0.24, 0.59) + Axis 2: (-0.13, 0.96, 0.23) + Axis 3: (-0.62, 0.11, -0.78) Rotation applied: x=148.8°, y=-25.7°, z=179.4°. diff --git a/550K/text/rot_50.txt b/550K/text/rot_50.txt index d2823ac3aa18ab624a780c3f603107c6b9495a89..f233f22a91dfad84d092231d456986c0f576a818 100644 --- a/550K/text/rot_50.txt +++ b/550K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (59.94, -67.15, -11.25) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (35.62, -32.21, -3.26) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.54, -0.49) - Axis 2: (-0.67, 0.20, 0.71) - Axis 3: (0.28, -0.82, 0.50) + Axis 1: (-0.11, -0.57, 0.81) + Axis 2: (-0.38, 0.78, 0.49) + Axis 3: (0.92, 0.25, 0.31) Rotation applied: x=-102.8°, y=-46.9°, z=-74.4°. diff --git a/550K/text/rot_51.txt b/550K/text/rot_51.txt index f23f46ade2644127178fd36eda3a2fa36a38a067..4b4b12b856f3a116a378189aabef8d94b952cda0 100644 --- a/550K/text/rot_51.txt +++ b/550K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-57.47, 64.22, 28.31) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-30.76, 31.15, 20.02) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.45, 0.89) - Axis 2: (1.00, -0.08, 0.02) - Axis 3: (0.06, 0.89, 0.45) + Axis 1: (-0.59, -0.70, -0.40) + Axis 2: (-0.71, 0.69, -0.15) + Axis 3: (-0.38, -0.20, 0.90) Rotation applied: x=-41.5°, y=-33.6°, z=67.7°. diff --git a/550K/text/rot_52.txt b/550K/text/rot_52.txt index 9e6aa567f7762ea0589de3099fc85b54758f715c..7dca9ffcad83e45dd4e78f1a20351a3801f598b9 100644 --- a/550K/text/rot_52.txt +++ b/550K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-10.37, 1.01, 90.11) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-6.50, 6.23, 47.29) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.98, -0.04) - Axis 2: (-0.63, -0.17, -0.76) - Axis 3: (0.75, 0.13, -0.65) + Axis 1: (-0.97, -0.19, 0.14) + Axis 2: (-0.20, 0.33, -0.92) + Axis 3: (-0.13, 0.93, 0.36) Rotation applied: x=47.6°, y=-24.7°, z=-177.1°. diff --git a/550K/text/rot_53.txt b/550K/text/rot_53.txt index 178eb6f0c1f9859287291072396264aadd00b547..ec78d170f2bf6d5c03c8e94d325119b3b55e320c 100644 --- a/550K/text/rot_53.txt +++ b/550K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (2.07, -38.81, -81.96) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (5.57, -23.73, -41.51) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.59, -0.31) - Axis 2: (-0.50, -0.20, 0.84) - Axis 3: (0.43, 0.78, 0.45) + Axis 1: (-0.62, -0.78, 0.08) + Axis 2: (0.13, -0.00, 0.99) + Axis 3: (-0.77, 0.63, 0.10) Rotation applied: x=-119.1°, y=9.7°, z=-116.9°. diff --git a/550K/text/rot_54.txt b/550K/text/rot_54.txt index f235523881d9cc10e2545ca38fc453b4d05bbd5f..5a70c303d0542a24821524ef96c60223ff8e102f 100644 --- a/550K/text/rot_54.txt +++ b/550K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (35.87, 81.11, -19.04) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (18.38, 44.26, -4.47) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 0.24, 0.97) - Axis 2: (-0.40, 0.88, -0.25) - Axis 3: (0.91, 0.40, -0.05) + Axis 1: (-0.98, 0.13, -0.11) + Axis 2: (0.17, 0.78, -0.60) + Axis 3: (-0.01, 0.61, 0.79) Rotation applied: x=-63.4°, y=-8.5°, z=10.8°. diff --git a/550K/text/rot_55.txt b/550K/text/rot_55.txt index 1098e4fe5ca233ef68bb7056a771004e6897f754..a4338bb34388b27d40c23c8a05a3c0fd8d8500ac 100644 --- a/550K/text/rot_55.txt +++ b/550K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-39.43, -14.83, 80.34) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-25.95, -6.62, 40.00) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.17, -0.42) - Axis 2: (-0.24, 0.60, 0.76) - Axis 3: (0.38, 0.78, -0.49) + Axis 1: (0.21, 0.98, 0.00) + Axis 2: (0.01, 0.00, -1.00) + Axis 3: (0.98, -0.21, 0.01) Rotation applied: x=68.6°, y=-12.6°, z=-115.3°. diff --git a/550K/text/rot_56.txt b/550K/text/rot_56.txt index b44b47669d807382ee7857fc127dd9f049e5bc67..b596cb4e633f020aadf0a359842134cc66b7365f 100644 --- a/550K/text/rot_56.txt +++ b/550K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-15.51, 88.80, 10.16) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-7.64, 47.52, -0.37) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.12, 0.99) - Axis 2: (0.60, 0.79, 0.13) - Axis 3: (0.80, -0.61, -0.02) + Axis 1: (-0.99, 0.09, -0.06) + Axis 2: (0.04, 0.86, 0.51) + Axis 3: (0.10, 0.50, -0.86) Rotation applied: x=123.9°, y=8.0°, z=157.0°. diff --git a/550K/text/rot_57.txt b/550K/text/rot_57.txt index 770a1483a5366a36ef6828996d31f4679192f16a..c6231231c0801f454af1f96f282a995993b30001 100644 --- a/550K/text/rot_57.txt +++ b/550K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (33.22, -64.19, -54.82) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (13.15, -37.33, -27.40) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.59, 0.23) - Axis 2: (-0.63, 0.77, -0.15) - Axis 3: (0.09, 0.26, 0.96) + Axis 1: (-0.43, 0.19, -0.88) + Axis 2: (0.75, -0.48, -0.46) + Axis 3: (0.51, 0.86, -0.07) Rotation applied: x=-66.3°, y=68.0°, z=-160.7°. diff --git a/550K/text/rot_58.txt b/550K/text/rot_58.txt index ecdf87a45c52502fcc0c50994f1195909282e6f4..d08b1053ed7741cdd859a0639cc33a461b34eef3 100644 --- a/550K/text/rot_58.txt +++ b/550K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (-62.38, -64.81, -11.68) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (-30.45, -35.55, -11.23) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.26, 0.86) - Axis 2: (0.89, 0.02, 0.46) - Axis 3: (-0.11, -0.97, 0.24) + Axis 1: (-0.40, 0.81, -0.43) + Axis 2: (0.91, 0.39, -0.12) + Axis 3: (-0.08, 0.44, 0.89) Rotation applied: x=154.0°, y=-13.7°, z=-78.6°. diff --git a/550K/text/rot_6.txt b/550K/text/rot_6.txt index fcff89df762c15178be8c0a341a1bd85fcf4538a..6f47c790c71396481372d99b72238728d3284995 100644 --- a/550K/text/rot_6.txt +++ b/550K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (80.03, 40.50, -13.60) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (44.76, 17.26, -3.98) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.73, -0.52) - Axis 2: (-0.51, -0.69, -0.52) - Axis 3: (0.73, -0.04, -0.68) + Axis 1: (0.35, -0.41, -0.84) + Axis 2: (-0.58, -0.80, 0.16) + Axis 3: (0.74, -0.43, 0.52) Rotation applied: x=-21.7°, y=45.9°, z=-26.5°. diff --git a/550K/text/rot_7.txt b/550K/text/rot_7.txt index 7654925cd2802da5d2df6473803edb07825ff94e..ac90bab0b9ad9875898abc95d0ce521be20880f0 100644 --- a/550K/text/rot_7.txt +++ b/550K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (61.23, 51.50, -42.75) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (28.04, 29.50, -25.70) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.43, -0.52) - Axis 2: (0.52, -0.12, -0.84) - Axis 3: (0.43, 0.89, 0.14) + Axis 1: (0.06, 0.82, 0.56) + Axis 2: (0.91, 0.18, -0.37) + Axis 3: (-0.41, 0.54, -0.74) Rotation applied: x=-174.6°, y=-16.5°, z=79.6°. diff --git a/550K/text/rot_8.txt b/550K/text/rot_8.txt index 66e76243fa6e6a965828ca849d2a908be4e7b8dc..d72c6ba000e2b4f4e4b1ff66982fea6d1c3da590 100644 --- a/550K/text/rot_8.txt +++ b/550K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (61.71, -28.67, 59.99) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (28.49, -15.02, 35.77) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.02, 0.71) - Axis 2: (-0.62, -0.48, -0.63) - Axis 3: (-0.35, 0.88, -0.33) + Axis 1: (-0.05, -1.00, -0.05) + Axis 2: (0.93, -0.07, 0.36) + Axis 3: (-0.36, -0.03, 0.93) Rotation applied: x=-3.3°, y=-13.9°, z=-85.3°. diff --git a/550K/text/rot_9.txt b/550K/text/rot_9.txt index 01db7dee696e8e28ae4a2e773e6f346ff558cc07..ad935f04cd8339647be1cfb521ae08a4e13c313a 100644 --- a/550K/text/rot_9.txt +++ b/550K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.8 Å in y, and 18.3 Å in z, enclosing a volume of 5759.5 ų. -Its center of mass is located at (19.49, 48.02, -74.45) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 83 atoms are located on the surface, with 212 forming the interior. -The convex-hull surface area is 1007.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.145, acylindricity γ = 0.734; axis ratios (long:mid:short) ≈ 1.04:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.30 Å (mean 9.76 ± 3.54). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.5° to 179.4°. +The nanoparticle spans about 17.3 Å in x, 17.4 Å in y, and 17.9 Å in z, enclosing a volume of 5387.1 ų. +Its center of mass is located at (11.41, 29.93, -35.93) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 73 atoms are located on the surface, with 214 forming the interior. +The convex-hull surface area is 964.1 Ų, leading to a sphericity of 1.541. +Asphericity β = 1.387, acylindricity γ = 0.347; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.59. +The mean Ti–O bond length is 2.02 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.36 Å. +The mean O–Ti–O bond angle is 105.4° (std 31.0°), spanning 21.2° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.78, -0.58) - Axis 2: (0.55, -0.59, 0.59) - Axis 3: (0.81, 0.18, -0.56) + Axis 1: (-0.98, 0.16, 0.15) + Axis 2: (0.11, -0.23, 0.97) + Axis 3: (0.19, 0.96, 0.21) Rotation applied: x=-97.9°, y=18.0°, z=7.0°. diff --git a/600K/text/rot_0.txt b/600K/text/rot_0.txt index b41fea1c1322ef4d423b951a90fd0f9dbbf3a412..95a3ae946a674c35d4777badd95685b819ef8105 100644 --- a/600K/text/rot_0.txt +++ b/600K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (25.37, 25.38, 32.08) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.76, 0.64) - Axis 2: (-0.26, 0.60, 0.76) - Axis 3: (0.96, 0.27, 0.11) + Axis 1: (-0.95, 0.10, 0.30) + Axis 2: (0.22, 0.89, 0.40) + Axis 3: (0.22, -0.44, 0.87) Rotation applied: x=0°, y=0°, z=0°. diff --git a/600K/text/rot_1.txt b/600K/text/rot_1.txt index f19c44418792b7c13264fec4be5ad57d08c7633d..f7da4127ad2d7753da744bdd5f40550782186868 100644 --- a/600K/text/rot_1.txt +++ b/600K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (67.30, -53.26, -29.37) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (38.86, -23.41, -16.09) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, 0.81, -0.05) - Axis 2: (0.30, -0.28, -0.91) - Axis 3: (0.75, -0.52, 0.41) + Axis 1: (-0.48, 0.28, -0.83) + Axis 2: (-0.38, 0.79, 0.49) + Axis 3: (0.79, 0.55, -0.28) Rotation applied: x=-149.9°, y=-38.2°, z=-23.6°. diff --git a/600K/text/rot_10.txt b/600K/text/rot_10.txt index 530cfecddd5168974e61aa85887fa7a4ba250e7b..c23247ee68c907e68a504a448716b55e0fd7c5cf 100644 --- a/600K/text/rot_10.txt +++ b/600K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (90.47, 6.59, 0.52) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (47.48, 5.53, 5.69) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.31, 0.95) - Axis 2: (0.63, 0.75, -0.21) - Axis 3: (0.77, -0.59, 0.23) + Axis 1: (-0.32, 0.89, -0.32) + Axis 2: (0.89, 0.17, -0.42) + Axis 3: (0.32, 0.42, 0.85) Rotation applied: x=-58.6°, y=-23.8°, z=-51.5°. diff --git a/600K/text/rot_11.txt b/600K/text/rot_11.txt index 56a3ebd30816b3cef71bde28a25c9d0029e02eba..e59422b02b06c0e203a976b15e92475e3f911b2c 100644 --- a/600K/text/rot_11.txt +++ b/600K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (61.63, -64.44, 16.65) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (34.94, -30.55, 12.76) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, -0.58, -0.72) - Axis 2: (-0.92, 0.17, 0.35) - Axis 3: (0.08, -0.79, 0.60) + Axis 1: (-0.42, -0.57, 0.71) + Axis 2: (-0.60, 0.75, 0.26) + Axis 3: (-0.68, -0.32, -0.66) Rotation applied: x=-66.1°, y=-49.7°, z=-99.8°. diff --git a/600K/text/rot_12.txt b/600K/text/rot_12.txt index 7ab1b200f2030ad5564492c0b84f1810c6fc6bcf..b9a5e14f1d717c3dee28eeafda837e5e549090c8 100644 --- a/600K/text/rot_12.txt +++ b/600K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-41.96, 15.93, -78.83) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-18.92, 4.26, -44.06) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, -0.75, -0.41) - Axis 2: (-0.22, -0.58, 0.79) - Axis 3: (0.82, 0.32, 0.47) + Axis 1: (-0.81, -0.59, 0.02) + Axis 2: (-0.44, 0.58, -0.68) + Axis 3: (-0.39, 0.56, 0.73) Rotation applied: x=-162.5°, y=17.3°, z=-144.1°. diff --git a/600K/text/rot_13.txt b/600K/text/rot_13.txt index 61eb36ade5a5fe49e5990beea8b0baa913aa15a6..d1bf54c16db96262e7cb9f6a1c5fdd2be03e6812 100644 --- a/600K/text/rot_13.txt +++ b/600K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-21.02, 46.05, -75.28) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-5.65, 23.59, -41.58) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.17, 0.34) - Axis 2: (-0.08, -0.96, 0.26) - Axis 3: (0.37, 0.21, 0.91) + Axis 1: (-0.34, -0.69, -0.64) + Axis 2: (0.48, -0.71, 0.52) + Axis 3: (0.81, 0.13, -0.58) Rotation applied: x=-164.6°, y=57.7°, z=-117.6°. diff --git a/600K/text/rot_14.txt b/600K/text/rot_14.txt index c740abb9e0556463fc3a19345863413c3c40e7f7..bd2f7686088c19882ae4a7f7c32a18f9ff3777d5 100644 --- a/600K/text/rot_14.txt +++ b/600K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (32.47, 60.38, 59.41) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (21.19, 33.35, 27.49) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.29, 0.69) - Axis 2: (-0.73, 0.04, -0.69) - Axis 3: (-0.17, 0.96, 0.23) + Axis 1: (-0.52, 0.84, -0.18) + Axis 2: (0.22, 0.33, 0.92) + Axis 3: (0.83, 0.44, -0.35) Rotation applied: x=83.8°, y=2.7°, z=105.1°. diff --git a/600K/text/rot_15.txt b/600K/text/rot_15.txt index 0e15e992ce8a32d1efe9a20f3cbd9946d1065b48..a2c88f35034ac0d44fd1d3c2e1d3f89115829057 100644 --- a/600K/text/rot_15.txt +++ b/600K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (84.55, 30.47, -12.29) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (46.54, 10.62, -6.21) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.95, -0.00) - Axis 2: (-0.74, -0.25, -0.63) - Axis 3: (0.60, 0.20, -0.78) + Axis 1: (-0.12, -0.03, 0.99) + Axis 2: (0.74, 0.66, 0.11) + Axis 3: (0.66, -0.75, 0.06) Rotation applied: x=23.3°, y=64.9°, z=0.0°. diff --git a/600K/text/rot_16.txt b/600K/text/rot_16.txt index d3a52a9a50fdad006a0b864bc5622863e0763b47..9e272731f8c4cf6562895e29d3906e714bebb8d9 100644 --- a/600K/text/rot_16.txt +++ b/600K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (86.78, -26.17, 3.66) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (47.36, -8.62, -0.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, 0.91, -0.31) - Axis 2: (0.62, -0.41, -0.67) - Axis 3: (0.74, 0.01, 0.68) + Axis 1: (0.30, 0.24, 0.92) + Axis 2: (0.74, -0.67, -0.07) + Axis 3: (-0.60, -0.71, 0.38) Rotation applied: x=178.9°, y=-51.1°, z=22.3°. diff --git a/600K/text/rot_17.txt b/600K/text/rot_17.txt index fb13febb4789553295753ad2c116cad90392cde0..674ab649fce60d8e4b57ace7992d561ad6e442f2 100644 --- a/600K/text/rot_17.txt +++ b/600K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (77.06, -43.61, 19.70) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (37.90, -25.80, 14.66) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.51, 0.70) - Axis 2: (-0.74, -0.18, -0.65) - Axis 3: (-0.46, 0.84, 0.29) + Axis 1: (0.01, 0.81, 0.58) + Axis 2: (0.99, -0.08, 0.09) + Axis 3: (0.11, 0.58, -0.81) Rotation applied: x=-13.7°, y=20.5°, z=-78.9°. diff --git a/600K/text/rot_18.txt b/600K/text/rot_18.txt index 918c195845d9fac5b9af5a7406559b6cbdd81957..9ebe356beee686cfe90182ec3348d148871f8f46 100644 --- a/600K/text/rot_18.txt +++ b/600K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-72.03, -54.93, -4.81) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-36.12, -31.75, 2.19) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.44, -0.84) - Axis 2: (-0.15, -0.90, -0.41) - Axis 3: (0.94, 0.00, -0.34) + Axis 1: (-0.71, 0.47, 0.52) + Axis 2: (0.70, 0.53, 0.48) + Axis 3: (0.05, -0.71, 0.70) Rotation applied: x=-71.6°, y=-33.1°, z=168.2°. diff --git a/600K/text/rot_19.txt b/600K/text/rot_19.txt index f7a0afcaf63b6a947ec4a0d2ee4ee071723b62ba..16430186e5a0233bcf5ee7b76421c187c7251f89 100644 --- a/600K/text/rot_19.txt +++ b/600K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-61.81, 61.21, -25.72) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-28.34, 36.07, -14.60) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, 0.63, -0.22) - Axis 2: (-0.48, 0.73, 0.48) - Axis 3: (0.46, -0.25, 0.85) + Axis 1: (0.13, 0.17, 0.98) + Axis 2: (0.89, -0.45, -0.04) + Axis 3: (0.43, 0.88, -0.21) Rotation applied: x=60.7°, y=74.8°, z=148.0°. diff --git a/600K/text/rot_2.txt b/600K/text/rot_2.txt index 5a581bfd60147c0105ae2750e8eb47fcf794cf36..ff2d152572e82916d6be4473304a2dbb551d468c 100644 --- a/600K/text/rot_2.txt +++ b/600K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-14.07, 67.21, -59.28) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-7.25, 31.59, -35.59) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.68, 0.73) - Axis 2: (0.61, 0.57, -0.54) - Axis 3: (0.79, -0.46, 0.41) + Axis 1: (-0.99, 0.08, -0.07) + Axis 2: (0.09, 0.94, -0.34) + Axis 3: (-0.04, 0.34, 0.94) Rotation applied: x=172.6°, y=20.4°, z=167.7°. diff --git a/600K/text/rot_20.txt b/600K/text/rot_20.txt index ce89c9653883c88748e56b808d35463161f5d49b..d8286e777b61206ddb51f6254fbc5f110538b8e2 100644 --- a/600K/text/rot_20.txt +++ b/600K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-60.64, 32.22, -59.27) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-28.47, 21.47, -32.34) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.74, 0.21) - Axis 2: (-0.75, 0.66, 0.08) - Axis 3: (0.20, 0.11, 0.97) + Axis 1: (-0.24, 0.43, 0.87) + Axis 2: (0.93, -0.17, 0.34) + Axis 3: (-0.29, -0.88, 0.36) Rotation applied: x=-164.4°, y=78.6°, z=-63.3°. diff --git a/600K/text/rot_21.txt b/600K/text/rot_21.txt index 99809f5f5469020282d29bc80b03c6d4139183a7..411f2a01f8b15af56b29a9a898fd2f0c9692052b 100644 --- a/600K/text/rot_21.txt +++ b/600K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-33.47, -56.65, 62.45) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-18.85, -25.34, 36.33) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.79, 0.56) - Axis 2: (-0.40, 0.44, -0.80) - Axis 3: (0.89, 0.42, -0.20) + Axis 1: (-0.96, -0.11, -0.24) + Axis 2: (-0.03, -0.86, 0.51) + Axis 3: (-0.27, 0.50, 0.83) Rotation applied: x=6.6°, y=-3.7°, z=-169.6°. diff --git a/600K/text/rot_22.txt b/600K/text/rot_22.txt index e10bd1e35d4dcda5da30baeb7163357a180b6a80..f355da48d6164310895e581183e5c527b2ba2126 100644 --- a/600K/text/rot_22.txt +++ b/600K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-40.76, 80.69, -7.50) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-17.16, 44.97, -0.96) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.41, -0.47) - Axis 2: (-0.63, 0.51, 0.59) - Axis 3: (0.00, -0.76, 0.65) + Axis 1: (-0.34, -0.38, 0.86) + Axis 2: (-0.79, 0.60, -0.05) + Axis 3: (0.50, 0.70, 0.51) Rotation applied: x=-15.0°, y=45.5°, z=67.9°. diff --git a/600K/text/rot_23.txt b/600K/text/rot_23.txt index e426122bfb11d95d53f51a24cf7ac067a54f6a42..5dce14d0c095f0e4fba042f515ac2c32b3f49eb6 100644 --- a/600K/text/rot_23.txt +++ b/600K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (77.16, -47.68, 1.14) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (43.63, -20.33, -0.70) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, 0.85, -0.18) - Axis 2: (0.53, -0.46, -0.71) - Axis 3: (0.68, -0.26, 0.68) + Axis 1: (0.31, 0.03, 0.95) + Axis 2: (-0.55, 0.82, 0.15) + Axis 3: (0.77, 0.57, -0.27) Rotation applied: x=-169.3°, y=-54.1°, z=-1.8°. diff --git a/600K/text/rot_24.txt b/600K/text/rot_24.txt index 6e9d7e9fe21bccd9350501ce2e104014836c2ea5..2ad7533b00c6123ffc99a03c12cc1e986c4e8d03 100644 --- a/600K/text/rot_24.txt +++ b/600K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (46.30, -16.83, 76.17) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (19.45, -8.76, 43.15) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.02, 0.50) - Axis 2: (0.39, 0.59, 0.71) - Axis 3: (-0.31, 0.81, -0.50) + Axis 1: (-0.05, 1.00, -0.06) + Axis 2: (-0.79, -0.07, -0.60) + Axis 3: (0.61, -0.02, -0.80) Rotation applied: x=11.3°, y=-21.3°, z=-85.1°. diff --git a/600K/text/rot_25.txt b/600K/text/rot_25.txt index 8785a55419368b4238a3020d472d587bad9206e3..949b25b21a4106de40b87bf71d6b79eb320cf74c 100644 --- a/600K/text/rot_25.txt +++ b/600K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-65.73, 61.47, 11.38) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-30.77, 36.09, 8.22) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.64, -0.34) - Axis 2: (-0.59, 0.23, 0.77) - Axis 3: (0.42, -0.73, 0.54) + Axis 1: (0.03, -0.50, 0.86) + Axis 2: (0.94, -0.29, -0.20) + Axis 3: (0.35, 0.81, 0.46) Rotation applied: x=4.8°, y=42.2°, z=102.0°. diff --git a/600K/text/rot_26.txt b/600K/text/rot_26.txt index 917eb72054a2caf9174fc69d4e2e9998bed1da7a..f84ad190d504f1b36096db20e6e88cf7e46a9cc4 100644 --- a/600K/text/rot_26.txt +++ b/600K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-24.22, -28.04, -82.80) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-17.97, -16.28, -41.58) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.21, 0.36) - Axis 2: (-0.02, 0.89, 0.46) - Axis 3: (-0.42, 0.41, -0.81) + Axis 1: (0.38, -0.81, 0.44) + Axis 2: (-0.17, 0.41, 0.90) + Axis 3: (0.91, 0.41, -0.02) Rotation applied: x=-105.3°, y=37.8°, z=131.8°. diff --git a/600K/text/rot_27.txt b/600K/text/rot_27.txt index a04d35c069c8fcca3a5e9adc16ef113a5fc8e054..398d46ee7aa7924d54b9505c81b48972d205d9f9 100644 --- a/600K/text/rot_27.txt +++ b/600K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (21.32, -78.98, -39.20) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (11.48, -44.12, -15.44) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.43, 0.90) - Axis 2: (0.87, -0.45, -0.20) - Axis 3: (0.49, 0.78, 0.38) + Axis 1: (-0.88, -0.43, -0.20) + Axis 2: (-0.44, 0.57, 0.70) + Axis 3: (0.19, -0.70, 0.69) Rotation applied: x=-67.1°, y=10.7°, z=-135.3°. diff --git a/600K/text/rot_28.txt b/600K/text/rot_28.txt index 40cb0a676e46554b727fd50412b39e5677d55178..ddfbbae868ae84ca1da886533979b8cbb69bdb0d 100644 --- a/600K/text/rot_28.txt +++ b/600K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-78.83, 33.06, 30.36) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-39.57, 17.10, 21.44) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, -0.02, 0.93) - Axis 2: (0.84, 0.43, -0.33) - Axis 3: (-0.39, 0.90, 0.18) + Axis 1: (-0.12, -0.99, 0.01) + Axis 2: (-0.99, 0.12, -0.02) + Axis 3: (-0.02, 0.02, 1.00) Rotation applied: x=-27.8°, y=-12.0°, z=96.4°. diff --git a/600K/text/rot_29.txt b/600K/text/rot_29.txt index e7c7212bb6b63b2ecb5fd3cccd0823870070a03a..087a0a77840ef6cf035c8305ee649cb21fc2c4b8 100644 --- a/600K/text/rot_29.txt +++ b/600K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-34.69, -78.90, -28.29) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-14.14, -41.93, -18.95) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.07, 0.66) - Axis 2: (-0.65, -0.24, -0.72) - Axis 3: (-0.11, 0.97, -0.23) + Axis 1: (-0.45, 0.69, -0.56) + Axis 2: (0.75, 0.64, 0.19) + Axis 3: (-0.49, 0.34, 0.80) Rotation applied: x=172.1°, y=-18.2°, z=-66.8°. diff --git a/600K/text/rot_3.txt b/600K/text/rot_3.txt index 56f3ded41951846cf7e74bf88726cd47ce882770..d30939fdcf850bcde1e4351d2f373df0e406fdfe 100644 --- a/600K/text/rot_3.txt +++ b/600K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (50.80, -72.44, -20.01) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (22.65, -41.64, -8.41) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.58, 0.33) - Axis 2: (-0.66, 0.54, -0.52) - Axis 3: (-0.13, 0.61, 0.79) + Axis 1: (-0.25, -0.23, -0.94) + Axis 2: (0.87, -0.49, -0.11) + Axis 3: (0.43, 0.84, -0.33) Rotation applied: x=-15.6°, y=57.4°, z=-105.7°. diff --git a/600K/text/rot_30.txt b/600K/text/rot_30.txt index 4362e5d47c2f767026d1e2ee3db120c560f48122..0b5cb6b0cd47e4ead3c379ebbdf86b1eaa3e834b 100644 --- a/600K/text/rot_30.txt +++ b/600K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (26.23, 86.75, 4.03) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (18.62, 44.38, -0.84) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.24, 0.55) - Axis 2: (0.59, 0.51, 0.63) - Axis 3: (0.13, -0.83, 0.55) + Axis 1: (-0.41, 0.43, -0.80) + Axis 2: (-0.08, -0.90, -0.44) + Axis 3: (0.91, 0.12, -0.40) Rotation applied: x=84.6°, y=49.4°, z=105.1°. diff --git a/600K/text/rot_31.txt b/600K/text/rot_31.txt index 7315ecc13b0c0ee1f17a9c1ec62dde2a65863043..ae36070e724811df33e22adcb55c8a6d863887f1 100644 --- a/600K/text/rot_31.txt +++ b/600K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (64.57, 51.01, 38.17) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (32.55, 24.83, 25.33) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, 0.40, -0.89) - Axis 2: (0.00, -0.91, -0.41) - Axis 3: (0.97, -0.10, 0.22) + Axis 1: (-0.82, 0.57, 0.02) + Axis 2: (0.57, 0.82, 0.08) + Axis 3: (-0.03, -0.08, 1.00) Rotation applied: x=-22.0°, y=-12.7°, z=-22.9°. diff --git a/600K/text/rot_32.txt b/600K/text/rot_32.txt index 76e8b0d3040ae775cb1c36a14e9020604a51e1d7..3a4f4cd3baae5f7e4485d1d9f212ae5d2c50cc07 100644 --- a/600K/text/rot_32.txt +++ b/600K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-34.12, 76.09, -35.70) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-20.93, 41.05, -13.92) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.17, 0.87) - Axis 2: (0.85, -0.21, 0.49) - Axis 3: (-0.26, -0.96, 0.05) + Axis 1: (-0.67, -0.71, -0.23) + Axis 2: (0.35, -0.57, 0.75) + Axis 3: (-0.66, 0.42, 0.62) Rotation applied: x=-79.6°, y=-11.2°, z=65.4°. diff --git a/600K/text/rot_33.txt b/600K/text/rot_33.txt index b9797c0d9c16d667e3ed8bcc9a4b855ef7477417..ca402de798cd22c2589c72f6be711a7cdf744241 100644 --- a/600K/text/rot_33.txt +++ b/600K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (18.66, -83.92, 28.95) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (10.44, -42.21, 20.66) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.36, 0.93) - Axis 2: (0.85, -0.50, 0.14) - Axis 3: (0.52, 0.79, -0.33) + Axis 1: (-0.89, -0.40, 0.22) + Axis 2: (-0.39, 0.92, 0.09) + Axis 3: (0.24, 0.00, 0.97) Rotation applied: x=-35.5°, y=-23.9°, z=-140.8°. diff --git a/600K/text/rot_34.txt b/600K/text/rot_34.txt index 72f869155a205074732422539d8fa9d3e363d419..44e6e7f360dfad01767fcbc7cb16fef59503cad5 100644 --- a/600K/text/rot_34.txt +++ b/600K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-12.64, 85.50, 27.55) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-1.40, 45.04, 16.94) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.00, -0.37) - Axis 2: (0.34, -0.40, -0.85) - Axis 3: (0.15, 0.92, -0.37) + Axis 1: (0.32, 0.56, -0.76) + Axis 2: (0.55, -0.76, -0.33) + Axis 3: (0.77, 0.31, 0.55) Rotation applied: x=8.8°, y=31.7°, z=65.2°. diff --git a/600K/text/rot_35.txt b/600K/text/rot_35.txt index 2c489cf78c1fda8f0f9ca946d1c2afe53da356e6..6fe28266b28b07f9f2611544f4c5cbad96b3f26a 100644 --- a/600K/text/rot_35.txt +++ b/600K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (43.35, 72.19, -33.74) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (27.03, 34.57, -19.78) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.62, 0.38) - Axis 2: (0.73, 0.59, 0.35) - Axis 3: (0.01, -0.52, 0.85) + Axis 1: (0.38, -0.12, 0.92) + Axis 2: (0.29, 0.96, 0.00) + Axis 3: (0.88, -0.27, -0.40) Rotation applied: x=104.8°, y=73.7°, z=110.7°. diff --git a/600K/text/rot_36.txt b/600K/text/rot_36.txt index 64bd11e73ee55a91f8cd8ff1f92bf0893182a7b0..b1fc57f710024f4e09fa6607570cba3631f68a25 100644 --- a/600K/text/rot_36.txt +++ b/600K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-25.52, -84.53, 20.79) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-15.08, -42.74, 16.22) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.34, 0.89) - Axis 2: (-0.46, 0.76, -0.46) - Axis 3: (0.83, 0.55, 0.09) + Axis 1: (-0.95, -0.06, -0.31) + Axis 2: (0.08, -1.00, -0.03) + Axis 3: (-0.30, -0.06, 0.95) Rotation applied: x=-24.9°, y=4.8°, z=-163.2°. diff --git a/600K/text/rot_37.txt b/600K/text/rot_37.txt index f40f4452f66a829c25778c4cb1db2134898ae638..5bcc8b00345bf8028a15cb1843188be71f5689c8 100644 --- a/600K/text/rot_37.txt +++ b/600K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (30.92, 6.56, 85.03) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (21.73, 2.97, 42.85) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.04, 0.36) - Axis 2: (0.24, -0.68, 0.69) - Axis 3: (0.27, 0.73, 0.62) + Axis 1: (0.11, 0.98, 0.16) + Axis 2: (0.04, 0.15, -0.99) + Axis 3: (0.99, -0.12, 0.03) Rotation applied: x=66.6°, y=-21.7°, z=69.9°. diff --git a/600K/text/rot_38.txt b/600K/text/rot_38.txt index eda8cdde838a50251c853f3abbef6c3ebcf02f46..0f887b53efc278ab4d6c6636ea902ef4df36ca8f 100644 --- a/600K/text/rot_38.txt +++ b/600K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (3.76, -62.40, 65.74) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (1.10, -37.05, 30.71) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, 0.71, 0.70) - Axis 2: (0.70, 0.45, -0.56) - Axis 3: (0.71, -0.54, 0.45) + Axis 1: (-0.97, 0.23, -0.07) + Axis 2: (-0.15, -0.34, 0.93) + Axis 3: (0.19, 0.91, 0.36) Rotation applied: x=88.3°, y=-11.0°, z=-30.7°. diff --git a/600K/text/rot_39.txt b/600K/text/rot_39.txt index 4bd042fc5e487aa7b599cd179c8c4bc27ae54eae..f6c6debc4661ef191034db8c7199606657d035ff 100644 --- a/600K/text/rot_39.txt +++ b/600K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-45.65, -57.66, 53.11) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-28.54, -26.72, 28.08) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.62, -0.03) - Axis 2: (-0.11, -0.08, 0.99) - Axis 3: (0.61, 0.78, 0.13) + Axis 1: (-0.47, -0.61, -0.63) + Axis 2: (-0.08, -0.69, 0.72) + Axis 3: (-0.88, 0.39, 0.28) Rotation applied: x=39.2°, y=22.5°, z=-136.0°. diff --git a/600K/text/rot_4.txt b/600K/text/rot_4.txt index 0e7e71c8269341b18c516d4f9cabf7de0acc1cce..c0a7f06ef3b4d4c85ee89f9a25563d4c27eef7fc 100644 --- a/600K/text/rot_4.txt +++ b/600K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (4.23, 73.02, 53.66) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-3.54, 38.94, 28.07) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.04, -0.01) - Axis 2: (0.04, 0.98, -0.18) - Axis 3: (0.00, 0.18, 0.98) + Axis 1: (-0.03, -0.36, 0.93) + Axis 2: (0.42, 0.84, 0.34) + Axis 3: (0.91, -0.40, -0.13) Rotation applied: x=100.9°, y=-80.7°, z=-153.0°. diff --git a/600K/text/rot_40.txt b/600K/text/rot_40.txt index 6874886433a486873f4992a4ab4d95d8fc2eb0d7..207e55d45e36726470a66b4d0778052282c002f4 100644 --- a/600K/text/rot_40.txt +++ b/600K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (42.32, -79.96, 6.63) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (18.64, -44.38, -0.40) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.61, 0.36, 0.71) - Axis 2: (0.16, 0.82, -0.55) - Axis 3: (0.78, -0.45, -0.44) + Axis 1: (-0.74, -0.04, 0.68) + Axis 2: (0.49, -0.72, 0.49) + Axis 3: (-0.46, -0.69, -0.55) Rotation applied: x=96.4°, y=41.2°, z=-21.1°. diff --git a/600K/text/rot_41.txt b/600K/text/rot_41.txt index 106a0df024d81d281399ad49cfa9299867846e71..b1f9f265c2388bebb148e4344e636201b9a70b7c 100644 --- a/600K/text/rot_41.txt +++ b/600K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-13.64, 47.82, 75.87) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-9.49, 20.52, 42.50) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.83, -0.43) - Axis 2: (-0.78, 0.51, 0.35) - Axis 3: (-0.52, -0.22, -0.83) + Axis 1: (-0.85, 0.10, -0.52) + Axis 2: (-0.22, 0.83, 0.51) + Axis 3: (0.48, 0.55, -0.68) Rotation applied: x=9.2°, y=-49.4°, z=-3.3°. diff --git a/600K/text/rot_42.txt b/600K/text/rot_42.txt index f304738696c068003d90a97ae65265af379d0436..d42d9257040da9496ee00238a912fff9daf8c207 100644 --- a/600K/text/rot_42.txt +++ b/600K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-16.34, 15.93, -87.79) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-12.31, 12.61, -44.80) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.75, 0.27) - Axis 2: (0.70, 0.33, 0.64) - Axis 3: (-0.39, -0.57, 0.72) + Axis 1: (-0.69, -0.67, 0.27) + Axis 2: (0.12, 0.27, 0.96) + Axis 3: (-0.71, 0.70, -0.11) Rotation applied: x=-116.8°, y=29.4°, z=57.0°. diff --git a/600K/text/rot_43.txt b/600K/text/rot_43.txt index cd1ca03dbe334f8bf7437ca0e3ef0ed57b76a91e..e3aa8a50a6d05d8b69a496a45a3b2696ad258b26 100644 --- a/600K/text/rot_43.txt +++ b/600K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (47.88, 67.16, -37.75) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (25.80, 37.89, -14.70) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.39, 0.91) - Axis 2: (-0.25, 0.90, -0.35) - Axis 3: (0.96, 0.18, -0.21) + Axis 1: (-0.95, 0.32, -0.02) + Axis 2: (0.23, 0.64, -0.74) + Axis 3: (0.22, 0.70, 0.68) Rotation applied: x=-73.0°, y=-0.5°, z=-0.5°. diff --git a/600K/text/rot_44.txt b/600K/text/rot_44.txt index 2318f3d7268997ad989c98d4a8774be9dff5c563..36c09961cf5e1fb6097d0530086f4a2db1965395 100644 --- a/600K/text/rot_44.txt +++ b/600K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-88.93, -6.50, -16.68) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-46.62, -9.13, -7.79) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.97, 0.22) - Axis 2: (0.53, 0.22, 0.82) - Axis 3: (0.85, -0.08, -0.53) + Axis 1: (-0.44, 0.17, 0.88) + Axis 2: (0.85, -0.25, 0.47) + Axis 3: (-0.30, -0.95, 0.03) Rotation applied: x=-129.1°, y=-48.1°, z=-179.7°. diff --git a/600K/text/rot_45.txt b/600K/text/rot_45.txt index fb52d471a81cf38844ef952f08d1689a1bb35014..eea7b4fc91e22a828c63b117f51105641cd7af16 100644 --- a/600K/text/rot_45.txt +++ b/600K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-3.65, -64.75, 63.43) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-4.24, -37.76, 29.56) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.63, 0.69) - Axis 2: (0.71, 0.30, -0.63) - Axis 3: (0.61, -0.72, 0.34) + Axis 1: (-0.89, 0.46, 0.05) + Axis 2: (-0.12, -0.34, 0.93) + Axis 3: (0.45, 0.82, 0.36) Rotation applied: x=85.6°, y=-4.2°, z=-44.2°. diff --git a/600K/text/rot_46.txt b/600K/text/rot_46.txt index aa9bdf63b294e9bb0e91b126b1d81b0687739203..c929037e6596aa4b9c028bd134480cfc95543b5f 100644 --- a/600K/text/rot_46.txt +++ b/600K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-83.01, 31.50, -18.58) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-41.73, 18.98, -14.67) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.36, 0.86) - Axis 2: (-0.46, 0.87, 0.18) - Axis 3: (0.82, 0.33, 0.47) + Axis 1: (-0.44, -0.74, -0.51) + Axis 2: (-0.90, 0.37, 0.24) + Axis 3: (-0.01, -0.56, 0.83) Rotation applied: x=126.7°, y=38.0°, z=-141.3°. diff --git a/600K/text/rot_47.txt b/600K/text/rot_47.txt index 460dd6181e68df374bae1edb2c875a4646cf806f..3b141e27e6c467672deb544de2983f3b98f70b29 100644 --- a/600K/text/rot_47.txt +++ b/600K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-5.64, -90.48, 3.28) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-8.73, -47.29, 2.26) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.08, 0.04) - Axis 2: (-0.02, -0.66, 0.75) - Axis 3: (0.09, 0.75, 0.66) + Axis 1: (0.08, 0.29, 0.96) + Axis 2: (-0.33, 0.91, -0.25) + Axis 3: (0.94, 0.29, -0.17) Rotation applied: x=24.8°, y=54.7°, z=-111.9°. diff --git a/600K/text/rot_48.txt b/600K/text/rot_48.txt index bb0ab823f97ff004970864c790a93a278407e30e..eee263105617523132b24db5316e9cc59a552e96 100644 --- a/600K/text/rot_48.txt +++ b/600K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-80.86, 39.21, 12.37) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-43.66, 20.27, 0.84) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, 0.12, 0.98) - Axis 2: (-0.32, 0.95, -0.06) - Axis 3: (0.93, 0.30, -0.21) + Axis 1: (-0.62, -0.76, 0.20) + Axis 2: (-0.63, 0.64, 0.44) + Axis 3: (0.46, -0.15, 0.88) Rotation applied: x=130.3°, y=-5.0°, z=-146.7°. diff --git a/600K/text/rot_49.txt b/600K/text/rot_49.txt index 6c33923246727271639eb1604fa007871ec2d880..1ef091ce7d7a961a26d3cb98b2bca21ba2e4d24f 100644 --- a/600K/text/rot_49.txt +++ b/600K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (43.04, 77.95, 17.32) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (17.75, 43.98, 8.24) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.48, -0.11) - Axis 2: (0.45, 0.68, -0.58) - Axis 3: (0.21, 0.56, 0.81) + Axis 1: (-0.08, 0.12, 0.99) + Axis 2: (0.79, 0.61, -0.01) + Axis 3: (0.61, -0.78, 0.14) Rotation applied: x=-173.2°, y=-65.0°, z=94.9°. diff --git a/600K/text/rot_5.txt b/600K/text/rot_5.txt index 657d16c844e02fd6bfefb7f03581c3eeaa9bfcd3..8190a38f419c435cac570b8014e45fe0fdbc67ca 100644 --- a/600K/text/rot_5.txt +++ b/600K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (57.74, -46.04, -52.68) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (27.83, -22.10, -32.47) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.42, -0.80) - Axis 2: (-0.04, -0.89, -0.44) - Axis 3: (0.90, 0.16, -0.40) + Axis 1: (-0.78, -0.61, 0.12) + Axis 2: (-0.58, 0.78, 0.23) + Axis 3: (0.23, -0.11, 0.97) Rotation applied: x=165.5°, y=22.2°, z=28.1°. diff --git a/600K/text/rot_50.txt b/600K/text/rot_50.txt index 8e1aa43aa48665e082a50211fee413b55dff45b9..ba8f4e9fd72f7995ab771ff1103c6fc895d0ed5b 100644 --- a/600K/text/rot_50.txt +++ b/600K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-17.40, -30.96, 83.47) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-4.74, -20.03, 43.52) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.60, 0.08) - Axis 2: (0.54, 0.77, -0.35) - Axis 3: (0.27, 0.23, 0.93) + Axis 1: (-0.53, -0.60, -0.61) + Axis 2: (-0.60, -0.25, 0.76) + Axis 3: (-0.60, 0.76, -0.23) Rotation applied: x=58.3°, y=-52.6°, z=34.0°. diff --git a/600K/text/rot_51.txt b/600K/text/rot_51.txt index 31c6b6e7a019a6958febeec3db6e0d7a822b6f0c..0e46f4700ee71cd8fe37b962b2cdf37836b93504 100644 --- a/600K/text/rot_51.txt +++ b/600K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (26.42, 85.71, 13.59) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (9.60, 47.02, 3.77) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.30, -0.55) - Axis 2: (0.60, 0.62, -0.51) - Axis 3: (-0.19, 0.72, 0.67) + Axis 1: (-0.49, 0.29, 0.83) + Axis 2: (0.68, 0.72, 0.15) + Axis 3: (0.55, -0.63, 0.54) Rotation applied: x=156.3°, y=-43.9°, z=127.3°. diff --git a/600K/text/rot_52.txt b/600K/text/rot_52.txt index 056114b13367c9f07232e5e51dd738c14b4b9ee3..648c5eff2b57915d1b6d69c57ef289b50dbbac34 100644 --- a/600K/text/rot_52.txt +++ b/600K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (37.65, -55.99, 60.64) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (24.44, -26.00, 32.32) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.64, -0.09) - Axis 2: (-0.65, 0.76, 0.08) - Axis 3: (-0.02, -0.12, 0.99) + Axis 1: (-0.34, 0.31, 0.88) + Axis 2: (-0.20, 0.90, -0.39) + Axis 3: (0.92, 0.31, 0.25) Rotation applied: x=54.5°, y=-79.1°, z=114.6°. diff --git a/600K/text/rot_53.txt b/600K/text/rot_53.txt index 1610a134ce33e4a6e0781d9a3c56c4370edee910..942bd791cb8c340ee518082a4f21c6c0e485dd8d 100644 --- a/600K/text/rot_53.txt +++ b/600K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-31.15, 27.00, 80.81) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-19.74, 18.19, 39.96) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.64, -0.47) - Axis 2: (-0.28, -0.72, -0.63) - Axis 3: (0.75, 0.25, -0.61) + Axis 1: (-0.79, -0.59, 0.18) + Axis 2: (0.08, 0.19, 0.98) + Axis 3: (-0.61, 0.79, -0.10) Rotation applied: x=74.5°, y=-21.1°, z=-158.6°. diff --git a/600K/text/rot_54.txt b/600K/text/rot_54.txt index 53ec8fb18632a0573785a52b33098d9b67525951..8756104dbd79931c89c924b7f9a115f632fc8452 100644 --- a/600K/text/rot_54.txt +++ b/600K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-87.96, -19.68, -10.26) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-44.92, -15.09, -8.45) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, 0.84, 0.48) - Axis 2: (-0.67, 0.20, -0.72) - Axis 3: (0.70, 0.51, -0.50) + Axis 1: (-0.23, -0.55, 0.80) + Axis 2: (-0.97, 0.23, -0.12) + Axis 3: (0.12, 0.80, 0.59) Rotation applied: x=174.9°, y=-37.0°, z=-125.1°. diff --git a/600K/text/rot_55.txt b/600K/text/rot_55.txt index 062724b493e42bac910f51813fa75bf0b7799a71..a70a81f7fec2cf990c29ca28dcf30ae245a91b5f 100644 --- a/600K/text/rot_55.txt +++ b/600K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-67.45, 11.12, -59.63) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-35.49, 0.17, -32.52) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.99, -0.14) - Axis 2: (0.02, -0.14, 0.99) - Axis 3: (1.00, -0.01, -0.02) + Axis 1: (-0.84, -0.08, 0.54) + Axis 2: (-0.51, 0.50, -0.70) + Axis 3: (0.21, 0.86, 0.46) Rotation applied: x=-150.4°, y=-14.9°, z=-170.2°. diff --git a/600K/text/rot_56.txt b/600K/text/rot_56.txt index 688d1dd30c04345a578b48760a7bf274b3468cd9..362da0fab406d964ccf905ef316c5f553398a100 100644 --- a/600K/text/rot_56.txt +++ b/600K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (36.05, 20.81, 80.60) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (23.87, 8.21, 40.99) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.44, 0.29) - Axis 2: (0.05, -0.48, 0.87) - Axis 3: (0.52, 0.76, 0.39) + Axis 1: (0.43, 0.89, -0.14) + Axis 2: (0.04, -0.17, -0.99) + Axis 3: (0.90, -0.42, 0.10) Rotation applied: x=58.4°, y=-6.3°, z=52.7°. diff --git a/600K/text/rot_57.txt b/600K/text/rot_57.txt index ec9ef4f001afb8ecdfe3383ca0a61f22f664e451..d31b72dd333c33dc93d2ce90826513370c6dd402 100644 --- a/600K/text/rot_57.txt +++ b/600K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-47.57, 60.73, -47.72) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-20.25, 35.10, -25.98) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.50, 0.17) - Axis 2: (-0.45, 0.86, 0.24) - Axis 3: (0.27, -0.13, 0.95) + Axis 1: (-0.02, 0.34, 0.94) + Axis 2: (0.82, -0.54, 0.21) + Axis 3: (0.58, 0.77, -0.27) Rotation applied: x=149.2°, y=87.5°, z=-130.6°. diff --git a/600K/text/rot_58.txt b/600K/text/rot_58.txt index d08112fadda38923c7147dc2747b99cfbc753f8f..21eb3ee4ee88094e447053b1709b1419ed675e34 100644 --- a/600K/text/rot_58.txt +++ b/600K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-5.10, 90.46, 4.49) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (3.09, 47.99, 2.12) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.04, 0.09) - Axis 2: (0.04, 0.65, 0.76) - Axis 3: (-0.09, 0.76, -0.65) + Axis 1: (0.09, -0.30, 0.95) + Axis 2: (-0.40, 0.86, 0.31) + Axis 3: (0.91, 0.41, 0.04) Rotation applied: x=38.4°, y=55.7°, z=86.4°. diff --git a/600K/text/rot_6.txt b/600K/text/rot_6.txt index 59994b18a060befd7f9a96873c8bea99416ab631..ed3d4f63571f87687a21d72913603f25def0f94a 100644 --- a/600K/text/rot_6.txt +++ b/600K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (77.60, 42.78, 19.41) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (41.48, 23.98, 4.65) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.28, 0.96) - Axis 2: (0.96, -0.28, -0.02) - Axis 3: (0.27, 0.92, 0.29) + Axis 1: (-0.28, 0.93, 0.24) + Axis 2: (0.86, 0.12, 0.50) + Axis 3: (-0.43, -0.34, 0.83) Rotation applied: x=127.2°, y=-8.6°, z=88.6°. diff --git a/600K/text/rot_7.txt b/600K/text/rot_7.txt index dafcecd4df7bc85de596911ca246af26ee320ad5..4cd42e3293cde1443836db8b7b6d41ebea11c106 100644 --- a/600K/text/rot_7.txt +++ b/600K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (63.80, 53.68, 35.73) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (29.85, 30.06, 22.85) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.65, -0.26, -0.72) - Axis 2: (-0.24, -0.96, 0.13) - Axis 3: (0.72, -0.08, 0.69) + Axis 1: (-0.48, 0.58, -0.66) + Axis 2: (0.79, 0.61, -0.05) + Axis 3: (-0.37, 0.55, 0.75) Rotation applied: x=-45.1°, y=-51.9°, z=-28.4°. diff --git a/600K/text/rot_8.txt b/600K/text/rot_8.txt index 40eeadcd5cebb23f4e8cfe2fbdee1ac52f641585..fda1d6902f194c4f12dd988c20b075d848f00a41 100644 --- a/600K/text/rot_8.txt +++ b/600K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-28.73, 67.89, -52.87) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-9.93, 36.00, -30.38) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.01, 0.46) - Axis 2: (0.05, 1.00, 0.08) - Axis 3: (-0.45, 0.09, -0.89) + Axis 1: (-0.40, -0.45, -0.80) + Axis 2: (0.53, -0.82, 0.20) + Axis 3: (-0.75, -0.35, 0.57) Rotation applied: x=155.1°, y=68.4°, z=-152.6°. diff --git a/600K/text/rot_9.txt b/600K/text/rot_9.txt index 36f42dce81d539e48998af7bd71e826679fe3796..4566861450fe7cbd098be49d32feea393496d877 100644 --- a/600K/text/rot_9.txt +++ b/600K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.6 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5773.7 ų. -Its center of mass is located at (-27.63, 86.14, 6.80) Å. -The radius of gyration is 7.33 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 80 atoms are located on the surface, with 215 forming the interior. -The convex-hull surface area is 1008.9 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.239, acylindricity γ = 0.797; axis ratios (long:mid:short) ≈ 1.05:1.02:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.76 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.37 Å. -The mean O–Ti–O bond angle is 104.7° (std 29.1°), spanning 40.7° to 178.7°. +The nanoparticle spans about 17.4 Å in x, 17.5 Å in y, and 17.9 Å in z, enclosing a volume of 5437.2 ų. +Its center of mass is located at (-19.43, 43.61, 6.16) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 966.1 Ų, leading to a sphericity of 1.548. +Asphericity β = 1.510, acylindricity γ = 0.377; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.04 Å (mean 9.57 ± 3.47). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.14 Å), with bonds ranging from 1.77 to 2.35 Å. +The mean O–Ti–O bond angle is 105.3° (std 30.8°), spanning 21.4° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.32, 0.49) - Axis 2: (-0.57, 0.58, -0.58) - Axis 3: (0.10, 0.75, 0.66) + Axis 1: (-0.38, -0.32, -0.87) + Axis 2: (0.08, -0.95, 0.31) + Axis 3: (0.92, -0.05, -0.38) Rotation applied: x=-95.4°, y=-57.4°, z=75.8°. diff --git a/650K/text/rot_0.txt b/650K/text/rot_0.txt index 4029607bc55ae4e7958980119b1032afc377fc3e..7774bbf3050a49002913fb40d5e10cd7cb74bc35 100644 --- a/650K/text/rot_0.txt +++ b/650K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (25.37, 25.38, 32.09) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.76, 0.63) - Axis 2: (-0.25, 0.59, 0.77) - Axis 3: (0.96, 0.26, 0.11) + Axis 1: (-0.95, 0.09, 0.30) + Axis 2: (0.22, 0.87, 0.44) + Axis 3: (0.22, -0.48, 0.85) Rotation applied: x=0°, y=0°, z=0°. diff --git a/650K/text/rot_1.txt b/650K/text/rot_1.txt index a8a3ff1d1b4d3e661381094611ce3967bbc4c516..835a7affc45c48f3e3bfe03338ef3b17bb74b20c 100644 --- a/650K/text/rot_1.txt +++ b/650K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-33.81, 37.68, 75.27) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-22.82, 17.07, 38.80) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.54, -0.14) - Axis 2: (-0.56, 0.81, 0.18) - Axis 3: (-0.02, -0.23, 0.97) + Axis 1: (0.26, -0.62, 0.74) + Axis 2: (-0.15, 0.73, 0.66) + Axis 3: (0.95, 0.28, -0.10) Rotation applied: x=72.1°, y=-60.6°, z=-89.7°. diff --git a/650K/text/rot_10.txt b/650K/text/rot_10.txt index c9e21e9cb0418a54fc2039bf449eeece431391f6..208ebc6ec3be72a36c01f6b793c88764cf27a7a7 100644 --- a/650K/text/rot_10.txt +++ b/650K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-30.26, 78.97, -32.81) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-10.53, 43.06, -18.77) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.20, 0.30) - Axis 2: (-0.08, 0.92, 0.38) - Axis 3: (-0.35, 0.33, -0.88) + Axis 1: (0.25, 0.19, 0.95) + Axis 2: (-0.57, 0.82, -0.01) + Axis 3: (0.78, 0.54, -0.31) Rotation applied: x=87.3°, y=77.2°, z=147.9°. diff --git a/650K/text/rot_11.txt b/650K/text/rot_11.txt index d6601404e49f282767dc3e75b404ce04deb49b67..c010ef1265b5e1f7c2d9184415ee88313a80d85e 100644 --- a/650K/text/rot_11.txt +++ b/650K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (78.23, -43.63, -14.32) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (41.15, -24.89, -2.07) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.36, 0.93) - Axis 2: (0.96, 0.23, 0.16) - Axis 3: (-0.27, 0.90, 0.33) + Axis 1: (-0.26, -0.90, -0.36) + Axis 2: (-0.92, 0.12, 0.37) + Axis 3: (0.29, -0.42, 0.86) Rotation applied: x=-46.3°, y=13.2°, z=-89.0°. diff --git a/650K/text/rot_12.txt b/650K/text/rot_12.txt index b0f78d4910e166e824afab223381a326923a6727..61f93395146e5add01664d075b6b94f59e09a736 100644 --- a/650K/text/rot_12.txt +++ b/650K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-13.10, -68.19, -58.37) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-4.46, -39.60, -27.00) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, -0.62, 0.69) - Axis 2: (-0.57, 0.43, 0.70) - Axis 3: (0.73, 0.65, 0.19) + Axis 1: (-0.92, -0.35, 0.20) + Axis 2: (0.03, 0.43, 0.90) + Axis 3: (-0.40, 0.83, -0.39) Rotation applied: x=-97.1°, y=-4.6°, z=-142.5°. diff --git a/650K/text/rot_13.txt b/650K/text/rot_13.txt index 8b9cefd29bd1a1a435f9c77078b930095c9d9477..e1ee7bb3313146ee45436ea34cf648d1098146d9 100644 --- a/650K/text/rot_13.txt +++ b/650K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (68.69, 7.63, 58.75) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (38.20, 8.58, 28.01) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.82, 0.50) - Axis 2: (-0.94, 0.33, -0.01) - Axis 3: (0.16, 0.47, 0.87) + Axis 1: (-0.35, 0.58, 0.74) + Axis 2: (0.72, -0.34, 0.60) + Axis 3: (-0.60, -0.74, 0.30) Rotation applied: x=109.3°, y=-49.8°, z=93.6°. diff --git a/650K/text/rot_14.txt b/650K/text/rot_14.txt index 97163c8ea09fc2aebd5925bba65e61f05f58a2a2..6ad5ebd01f99d1b6e3bfce879c2fb9fd39a5e79f 100644 --- a/650K/text/rot_14.txt +++ b/650K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-51.33, -21.99, -71.49) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-22.28, -13.03, -40.63) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.29, 0.47) - Axis 2: (0.29, -0.49, 0.82) - Axis 3: (0.47, 0.82, 0.32) + Axis 1: (-0.25, -0.96, 0.14) + Axis 2: (-0.76, 0.11, -0.64) + Axis 3: (-0.60, 0.26, 0.75) Rotation applied: x=-167.6°, y=10.0°, z=-105.8°. diff --git a/650K/text/rot_15.txt b/650K/text/rot_15.txt index 068a430ba4f41d5eac30db8229d8762fa7896caf..974ec3469258ecb2a45b6a4c967c8c3dad7d69f0 100644 --- a/650K/text/rot_15.txt +++ b/650K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (84.85, 4.58, -31.74) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (43.90, -2.56, -19.58) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.83, 0.53) - Axis 2: (0.87, -0.39, 0.30) - Axis 3: (0.45, 0.40, -0.80) + Axis 1: (0.06, -0.54, 0.84) + Axis 2: (0.98, 0.19, 0.05) + Axis 3: (-0.18, 0.82, 0.54) Rotation applied: x=116.6°, y=65.3°, z=62.3°. diff --git a/650K/text/rot_16.txt b/650K/text/rot_16.txt index 244ea51c64aa7dc9757a7b88be798d23e9d018b4..682afe993bb19372d437eeb026f9619bccf4087e 100644 --- a/650K/text/rot_16.txt +++ b/650K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (34.54, 68.13, 48.93) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (21.36, 32.10, 28.81) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.58, -0.67, 0.47) - Axis 2: (-0.24, 0.41, 0.88) - Axis 3: (0.78, 0.62, -0.08) + Axis 1: (-0.80, -0.31, 0.51) + Axis 2: (-0.02, 0.87, 0.50) + Axis 3: (-0.60, 0.38, -0.70) Rotation applied: x=8.4°, y=13.0°, z=24.4°. diff --git a/650K/text/rot_17.txt b/650K/text/rot_17.txt index 2e03919103b7fabc2f65bf28515da726ce903f4d..8549110ba7748dfc038dc71d45a73f8e69066d53 100644 --- a/650K/text/rot_17.txt +++ b/650K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-81.27, 36.56, -16.97) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-41.48, 23.79, -5.58) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, 0.79, 0.54) - Axis 2: (0.88, 0.01, -0.48) - Axis 3: (-0.39, 0.61, -0.69) + Axis 1: (-0.12, -0.54, 0.84) + Axis 2: (-0.99, -0.01, -0.15) + Axis 3: (-0.09, 0.84, 0.53) Rotation applied: x=-26.1°, y=45.2°, z=99.7°. diff --git a/650K/text/rot_18.txt b/650K/text/rot_18.txt index d1a914b8a9632270c71577e47e5a8ea03e89580f..30b6a6aa4639f5214aea8aedbf381cbcb08ebe71 100644 --- a/650K/text/rot_18.txt +++ b/650K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (18.72, 40.50, -78.98) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (4.23, 22.50, -42.34) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.24, -0.07) - Axis 2: (0.00, 0.31, 0.95) - Axis 3: (0.25, 0.92, -0.30) + Axis 1: (0.20, 0.95, 0.23) + Axis 2: (0.47, 0.11, -0.88) + Axis 3: (0.86, -0.29, 0.42) Rotation applied: x=-144.2°, y=3.5°, z=83.9°. diff --git a/650K/text/rot_19.txt b/650K/text/rot_19.txt index 9625ffc2868b6ccd3bfc983ae9221ba5d264d44f..aa669fba596ed943623090d0b71b4f0d1cd3b118 100644 --- a/650K/text/rot_19.txt +++ b/650K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-73.06, 24.83, -47.69) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-37.43, 18.63, -23.85) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.95, -0.19) - Axis 2: (-0.95, 0.19, 0.24) - Axis 3: (0.19, -0.24, 0.95) + Axis 1: (-0.32, -0.11, 0.94) + Axis 2: (-0.94, -0.08, -0.33) + Axis 3: (-0.11, 0.99, 0.08) Rotation applied: x=-50.9°, y=71.3°, z=75.5°. diff --git a/650K/text/rot_2.txt b/650K/text/rot_2.txt index 78039b9071334b7bb006cf1adda1a30945536912..16988ca962b3dae386d65c504b58e68f4e4fbe89 100644 --- a/650K/text/rot_2.txt +++ b/650K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (18.58, 77.70, 42.97) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (8.84, 38.34, 27.73) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.49, 0.86) - Axis 2: (-0.56, 0.75, 0.35) - Axis 3: (0.82, 0.45, 0.36) + Axis 1: (-0.99, 0.00, -0.14) + Axis 2: (-0.01, 0.99, 0.14) + Axis 3: (0.14, 0.14, -0.98) Rotation applied: x=-23.0°, y=-22.2°, z=11.1°. diff --git a/650K/text/rot_20.txt b/650K/text/rot_20.txt index be9c8599031d275626c2f17d1652e99daee4f019..2cfb187097414ba52371421114a503d4f25dd5c9 100644 --- a/650K/text/rot_20.txt +++ b/650K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-51.10, -36.33, -65.56) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-30.77, -20.88, -30.57) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, 0.24, -0.70) - Axis 2: (-0.08, -0.92, -0.39) - Axis 3: (0.74, -0.32, 0.60) + Axis 1: (-0.60, 0.74, -0.31) + Axis 2: (0.17, 0.50, 0.85) + Axis 3: (0.78, 0.46, -0.42) Rotation applied: x=-85.1°, y=22.7°, z=147.5°. diff --git a/650K/text/rot_21.txt b/650K/text/rot_21.txt index ea0c90fea62fdba9d905278ae155134ba1d5c6e4..f37b011914bb4dc83719cc3330582b7797777446 100644 --- a/650K/text/rot_21.txt +++ b/650K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-21.51, 38.41, -79.32) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-12.54, 25.20, -39.05) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.86, 0.49) - Axis 2: (0.86, -0.14, 0.49) - Axis 3: (0.49, 0.50, -0.72) + Axis 1: (-0.86, -0.36, 0.36) + Axis 2: (-0.40, 0.03, -0.92) + Axis 3: (-0.32, 0.93, 0.17) Rotation applied: x=-99.7°, y=30.1°, z=40.2°. diff --git a/650K/text/rot_22.txt b/650K/text/rot_22.txt index 7d3d506ab62b7d1efbb0236f6427ae4dc786dfbe..cf2836657e6d6722b35b8947e6afe447f27686bb 100644 --- a/650K/text/rot_22.txt +++ b/650K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (20.90, 84.08, -26.88) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (16.59, 43.28, -12.99) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.22, -0.16) - Axis 2: (0.12, 0.87, 0.48) - Axis 3: (0.25, 0.44, -0.86) + Axis 1: (-0.16, 0.07, 0.99) + Axis 2: (-0.14, 0.99, -0.09) + Axis 3: (0.98, 0.15, 0.15) Rotation applied: x=-9.4°, y=67.6°, z=28.3°. diff --git a/650K/text/rot_23.txt b/650K/text/rot_23.txt index 6891a32a412b6f68ed034d23d74c0ebabb3bc009..a80ddb3bfd5ae8262561aeb45ab3fbbf8cd3d24c 100644 --- a/650K/text/rot_23.txt +++ b/650K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-87.18, 1.50, 25.03) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-46.63, -4.56, 11.07) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.94, 0.32) - Axis 2: (0.85, -0.23, 0.47) - Axis 3: (0.52, 0.24, -0.82) + Axis 1: (-0.01, -0.33, 0.94) + Axis 2: (0.90, -0.41, -0.13) + Axis 3: (0.43, 0.85, 0.30) Rotation applied: x=159.3°, y=-59.3°, z=-125.9°. diff --git a/650K/text/rot_24.txt b/650K/text/rot_24.txt index cd8462bff394e8de2f5035df141ead9b56604ee1..5ab120ea3626992b82bea6e7a82b8499858cff1d 100644 --- a/650K/text/rot_24.txt +++ b/650K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (88.90, -12.89, -12.64) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (46.17, -5.80, -12.33) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.23, 0.96) - Axis 2: (-0.55, 0.79, 0.27) - Axis 3: (0.82, 0.57, 0.02) + Axis 1: (-0.42, -0.90, -0.14) + Axis 2: (-0.89, 0.44, -0.15) + Axis 3: (-0.20, -0.07, 0.98) Rotation applied: x=144.2°, y=2.6°, z=50.6°. diff --git a/650K/text/rot_25.txt b/650K/text/rot_25.txt index 178f86cb604db5740152c74c7a80567b24b7107f..7da70f15a29bede096f3d880b043fa2fb911cada 100644 --- a/650K/text/rot_25.txt +++ b/650K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (54.13, -52.01, 50.93) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (31.56, -22.72, 28.37) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.83, -0.29) - Axis 2: (-0.88, 0.44, 0.16) - Axis 3: (0.00, -0.33, 0.94) + Axis 1: (-0.45, -0.05, 0.89) + Axis 2: (0.53, -0.82, 0.22) + Axis 3: (0.72, 0.57, 0.39) Rotation applied: x=-23.9°, y=-79.7°, z=-147.1°. diff --git a/650K/text/rot_26.txt b/650K/text/rot_26.txt index 549e3a0a7d50f736f825bed123b61828d08f40c4..224f2e005714378eb1339211560fde593590295b 100644 --- a/650K/text/rot_26.txt +++ b/650K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (40.27, 73.52, 34.68) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (25.54, 38.16, 14.45) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.09, 0.71) - Axis 2: (0.71, 0.14, 0.69) - Axis 3: (0.04, -0.99, 0.16) + Axis 1: (-0.39, 0.77, -0.50) + Axis 2: (-0.29, -0.62, -0.73) + Axis 3: (0.87, 0.14, -0.47) Rotation applied: x=85.7°, y=24.9°, z=97.2°. diff --git a/650K/text/rot_27.txt b/650K/text/rot_27.txt index 940096cf662fe760bf0666a541d0bfb43d3d2333..5b63f3f902798edd9e6fdf74db3056ea62fd7fc6 100644 --- a/650K/text/rot_27.txt +++ b/650K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-4.06, 53.90, 72.85) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-4.52, 24.09, 41.43) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.78, -0.52) - Axis 2: (0.71, -0.58, -0.39) - Axis 3: (0.60, 0.23, 0.76) + Axis 1: (-0.88, 0.11, -0.46) + Axis 2: (-0.15, 0.86, 0.49) + Axis 3: (0.45, 0.50, -0.74) Rotation applied: x=2.6°, y=-45.0°, z=-2.4°. diff --git a/650K/text/rot_28.txt b/650K/text/rot_28.txt index 6b02ce4253f6ca951cb1ad7e22b3760bcfa235f6..f3f80b21657f3963d2f05ae5031d834bcbbf1139 100644 --- a/650K/text/rot_28.txt +++ b/650K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (25.11, 19.46, -84.97) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (17.81, 6.74, -44.21) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.65, -0.11) - Axis 2: (0.64, 0.66, -0.40) - Axis 3: (0.19, 0.37, 0.91) + Axis 1: (0.48, 0.66, 0.58) + Axis 2: (0.14, 0.59, -0.79) + Axis 3: (0.86, -0.47, -0.19) Rotation applied: x=-121.5°, y=49.6°, z=-111.6°. diff --git a/650K/text/rot_29.txt b/650K/text/rot_29.txt index da403acc4c1f6c21f6308d99e50d723889a00670..7883dcf932c3af97cf1318b6b133ff36ac6d9c30 100644 --- a/650K/text/rot_29.txt +++ b/650K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-12.92, -81.15, 38.43) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-11.66, -40.80, 22.74) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.35, 0.37) - Axis 2: (0.23, -0.39, 0.89) - Axis 3: (0.45, 0.85, 0.25) + Axis 1: (-0.51, -0.53, -0.67) + Axis 2: (0.28, -0.85, 0.46) + Axis 3: (-0.81, 0.05, 0.58) Rotation applied: x=11.4°, y=24.4°, z=-131.9°. diff --git a/650K/text/rot_3.txt b/650K/text/rot_3.txt index d4242e74822101fddc30cde9564697e3c9427562..ff3a194d2a62ae22ea1df39d86d669b384bb33ad 100644 --- a/650K/text/rot_3.txt +++ b/650K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (27.11, 72.44, -47.39) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (19.62, 35.94, -25.32) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.44, 0.09) - Axis 2: (0.44, 0.86, 0.25) - Axis 3: (-0.03, -0.26, 0.96) + Axis 1: (0.20, 0.22, 0.96) + Axis 2: (0.04, 0.97, -0.23) + Axis 3: (0.98, -0.09, -0.18) Rotation applied: x=-50.7°, y=87.5°, z=-26.1°. diff --git a/650K/text/rot_30.txt b/650K/text/rot_30.txt index 457757df5586f1799ea7143397b5e2ea3a6e30f3..ba2d09d4d3278772d13b8b427ff0670805299eb8 100644 --- a/650K/text/rot_30.txt +++ b/650K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (62.38, 32.44, 57.32) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (29.80, 21.98, 30.76) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.81, 0.12) - Axis 2: (0.80, 0.59, -0.11) - Axis 3: (0.16, -0.03, 0.99) + Axis 1: (-0.28, -0.32, 0.90) + Axis 2: (-0.93, -0.16, -0.34) + Axis 3: (-0.26, 0.93, 0.25) Rotation applied: x=44.8°, y=-82.0°, z=-150.8°. diff --git a/650K/text/rot_31.txt b/650K/text/rot_31.txt index 09b069e761fc068fae141cf4c284acc524320fd9..70f28907d436d41052bae0f7a887665ba8440631 100644 --- a/650K/text/rot_31.txt +++ b/650K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-14.26, -61.92, 64.74) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-11.64, -35.06, 30.86) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.43, -0.61) - Axis 2: (-0.65, -0.07, 0.76) - Axis 3: (0.37, -0.90, 0.23) + Axis 1: (-0.64, 0.74, 0.20) + Axis 2: (-0.09, -0.33, 0.94) + Axis 3: (0.76, 0.59, 0.28) Rotation applied: x=76.8°, y=2.6°, z=-64.9°. diff --git a/650K/text/rot_32.txt b/650K/text/rot_32.txt index 9503fd1d467fce3cf3fe7a4b95689fedf8588044..e7f5d3987a7fafae391a01a221b15bd8f961e9fa 100644 --- a/650K/text/rot_32.txt +++ b/650K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (46.68, -55.79, -54.20) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (25.98, -24.91, -31.96) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, -0.80, 0.54) - Axis 2: (0.22, 0.49, 0.84) - Axis 3: (0.94, -0.35, -0.04) + Axis 1: (-0.92, 0.04, -0.39) + Axis 2: (-0.17, 0.85, 0.50) + Axis 3: (0.35, 0.53, -0.77) Rotation applied: x=-174.3°, y=-5.3°, z=-6.0°. diff --git a/650K/text/rot_33.txt b/650K/text/rot_33.txt index 7f292f47872b000f0574785b78567a10fcb6ac09..94a43cd8eaf90d530a6c1c28b25a3f9798bf222f 100644 --- a/650K/text/rot_33.txt +++ b/650K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-81.59, -6.70, -39.08) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-43.67, 2.20, -20.13) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -1.00, -0.04) - Axis 2: (0.93, 0.08, -0.35) - Axis 3: (0.36, -0.02, 0.93) + Axis 1: (-0.17, -0.06, 0.98) + Axis 2: (0.89, 0.42, 0.18) + Axis 3: (-0.42, 0.91, -0.02) Rotation applied: x=-18.1°, y=78.0°, z=125.9°. diff --git a/650K/text/rot_34.txt b/650K/text/rot_34.txt index 159a960e5c0d28851daf0f9ac217ba48b0bf6af4..3af719b3177d7366cf8612d87fb80bb2574ccadf 100644 --- a/650K/text/rot_34.txt +++ b/650K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-5.42, 10.73, -89.91) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (2.65, 3.95, -47.90) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.35, 0.07) - Axis 2: (-0.24, -0.75, 0.62) - Axis 3: (0.27, 0.57, 0.78) + Axis 1: (-0.34, -0.87, -0.35) + Axis 2: (0.28, -0.45, 0.85) + Axis 3: (0.90, -0.19, -0.40) Rotation applied: x=-139.4°, y=37.2°, z=-103.7°. diff --git a/650K/text/rot_35.txt b/650K/text/rot_35.txt index 15177b21fa5ea07b94a588945aa8804d52a3687e..52104057f7be2a5979dab78f76e24657bcdebc8e 100644 --- a/650K/text/rot_35.txt +++ b/650K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-18.16, 72.50, -51.40) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-4.37, 40.41, -25.79) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.33, -0.20) - Axis 2: (-0.37, 0.91, 0.19) - Axis 3: (-0.12, -0.25, 0.96) + Axis 1: (-0.29, 0.25, 0.92) + Axis 2: (-0.57, 0.73, -0.38) + Axis 3: (0.76, 0.64, 0.07) Rotation applied: x=-59.5°, y=70.7°, z=10.6°. diff --git a/650K/text/rot_36.txt b/650K/text/rot_36.txt index b3ee16f4d2f5df960581a3b3098775ed9d2bee22..b87a0a0d0c46e7e2b72a16ab0dfae9e3148508c2 100644 --- a/650K/text/rot_36.txt +++ b/650K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-8.11, -24.19, 87.05) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (1.48, -13.27, 46.25) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.03, -0.05) - Axis 2: (0.05, 0.88, -0.47) - Axis 3: (0.03, -0.47, -0.88) + Axis 1: (0.01, 0.86, 0.51) + Axis 2: (0.42, 0.47, -0.78) + Axis 3: (0.91, -0.22, 0.36) Rotation applied: x=43.6°, y=-47.4°, z=80.2°. diff --git a/650K/text/rot_37.txt b/650K/text/rot_37.txt index a24769f58dc1f133a58309a7a2dfb2c1ea873c45..08ceba82d0465b27990508a4fb75a0e0868e0a73 100644 --- a/650K/text/rot_37.txt +++ b/650K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-48.47, 54.01, -54.43) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-25.76, 24.24, -32.65) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.76, 0.64) - Axis 2: (0.24, 0.61, -0.75) - Axis 3: (0.97, -0.20, 0.14) + Axis 1: (-0.95, -0.15, 0.26) + Axis 2: (-0.25, 0.87, -0.43) + Axis 3: (0.16, 0.48, 0.86) Rotation applied: x=179.4°, y=1.9°, z=-176.7°. diff --git a/650K/text/rot_38.txt b/650K/text/rot_38.txt index 1477fb169938bc8a327b51298340a6c98941c84f..a5a5495f3ed635d4e2ad5e242f432b8be5e34612 100644 --- a/650K/text/rot_38.txt +++ b/650K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-88.42, 16.98, 11.07) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-46.66, 5.50, 10.49) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, -0.56, 0.83) - Axis 2: (0.84, 0.47, 0.28) - Axis 3: (-0.55, 0.69, 0.48) + Axis 1: (-0.04, 0.82, 0.56) + Axis 2: (0.94, -0.16, 0.30) + Axis 3: (0.34, 0.54, -0.77) Rotation applied: x=-62.3°, y=-39.9°, z=114.4°. diff --git a/650K/text/rot_39.txt b/650K/text/rot_39.txt index b8bbc6fb13cd508d5c74a497ff2ede6f0d69c09a..50b254d6120a884891807836bd35544ede5c566f 100644 --- a/650K/text/rot_39.txt +++ b/650K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (57.96, 58.96, -37.32) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (26.08, 34.03, -21.89) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.52, -0.32) - Axis 2: (-0.42, -0.08, 0.90) - Axis 3: (0.45, 0.85, 0.28) + Axis 1: (0.16, 0.69, 0.70) + Axis 2: (0.84, 0.28, -0.47) + Axis 3: (-0.52, 0.66, -0.54) Rotation applied: x=-166.3°, y=-26.6°, z=75.9°. diff --git a/650K/text/rot_4.txt b/650K/text/rot_4.txt index a70639837b54841d258c4aabcac2d0d51e7fd140..1de8bccac5613f3dfd8c8eb504d28721e68cea95 100644 --- a/650K/text/rot_4.txt +++ b/650K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-6.28, 40.82, -80.77) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-2.83, 26.67, -39.98) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, 0.87, 0.47) - Axis 2: (0.76, -0.40, 0.52) - Axis 3: (0.64, 0.28, -0.72) + Axis 1: (-0.94, -0.05, 0.35) + Axis 2: (-0.35, 0.13, -0.93) + Axis 3: (0.00, 0.99, 0.14) Rotation applied: x=-102.1°, y=29.9°, z=19.6°. diff --git a/650K/text/rot_40.txt b/650K/text/rot_40.txt index 0d0491974dd6960e56912ef3d4567400aebbe96e..0a7ee129c6df0e8f76876357c74e3daaee9e42fb 100644 --- a/650K/text/rot_40.txt +++ b/650K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-60.06, 65.49, -18.23) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-35.65, 30.49, -10.80) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.71, -0.15) - Axis 2: (0.29, -0.45, 0.84) - Axis 3: (-0.67, 0.53, 0.52) + Axis 1: (-0.43, 0.22, 0.88) + Axis 2: (-0.30, 0.88, -0.37) + Axis 3: (0.85, 0.42, 0.31) Rotation applied: x=-159.9°, y=-43.4°, z=155.3°. diff --git a/650K/text/rot_41.txt b/650K/text/rot_41.txt index 41ccf1e596c076ac1a232173e67d99a3e0ed25b6..051827086e079af1b066daaf84793ec2fa311ae3 100644 --- a/650K/text/rot_41.txt +++ b/650K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (7.49, -48.52, 76.28) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (5.57, -30.18, 37.09) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.33, -0.76, -0.56) - Axis 2: (-0.61, -0.62, 0.49) - Axis 3: (0.72, -0.18, 0.67) + Axis 1: (-0.93, -0.16, -0.32) + Axis 2: (-0.27, -0.30, 0.91) + Axis 3: (0.24, -0.94, -0.24) Rotation applied: x=83.7°, y=-26.9°, z=-7.9°. diff --git a/650K/text/rot_42.txt b/650K/text/rot_42.txt index b6e51328b47f90012cd46add6c99f9e7c15cd49e..89e55c5036c1f2ba9e1c68fb4a3c5ddea34343c4 100644 --- a/650K/text/rot_42.txt +++ b/650K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (80.03, -41.98, 7.85) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (40.23, -26.42, 0.77) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.70, -0.63) - Axis 2: (0.35, -0.72, 0.60) - Axis 3: (0.87, 0.01, -0.49) + Axis 1: (-0.57, -0.37, 0.74) + Axis 2: (-0.82, 0.31, -0.48) + Axis 3: (0.05, 0.88, 0.48) Rotation applied: x=88.7°, y=44.6°, z=7.6°. diff --git a/650K/text/rot_43.txt b/650K/text/rot_43.txt index daa0219ddc94d64d4341fba4dcd516479fc340fa..30890c6a82705205c50726a03ed39f6ec7ae047f 100644 --- a/650K/text/rot_43.txt +++ b/650K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (5.64, -3.17, -90.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (3.76, 4.06, -47.82) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.98, -0.01) - Axis 2: (0.66, -0.13, 0.74) - Axis 3: (0.73, -0.13, -0.67) + Axis 1: (-0.96, 0.17, 0.20) + Axis 2: (0.25, 0.31, 0.92) + Axis 3: (-0.10, -0.93, 0.35) Rotation applied: x=-135.8°, y=27.6°, z=-1.9°. diff --git a/650K/text/rot_44.txt b/650K/text/rot_44.txt index 8117123f94582d359f0eb3ac0a13c83c9a241a61..338ebd01a9c969f24c33cd93a16a45166326eb86 100644 --- a/650K/text/rot_44.txt +++ b/650K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (26.16, -75.64, 42.69) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (15.38, -42.16, 17.42) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.35, 0.88) - Axis 2: (0.44, 0.88, -0.19) - Axis 3: (0.84, -0.33, 0.43) + Axis 1: (-0.95, -0.16, -0.27) + Axis 2: (-0.07, -0.73, 0.68) + Axis 3: (-0.31, 0.66, 0.68) Rotation applied: x=112.1°, y=-14.5°, z=-8.9°. diff --git a/650K/text/rot_45.txt b/650K/text/rot_45.txt index a1b95949ddbc2b0ce026759741a3bf64af295ebb..af21d6ee823bd336f938f56eea0ee7cbe7cea99b 100644 --- a/650K/text/rot_45.txt +++ b/650K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-14.57, -38.88, -80.65) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-10.72, -24.68, -39.91) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, 0.68, -0.47) - Axis 2: (0.46, -0.73, -0.51) - Axis 3: (0.69, -0.08, 0.72) + Axis 1: (-0.83, 0.43, -0.36) + Axis 2: (-0.24, 0.30, 0.92) + Axis 3: (0.51, 0.85, -0.14) Rotation applied: x=-101.8°, y=30.5°, z=169.3°. diff --git a/650K/text/rot_46.txt b/650K/text/rot_46.txt index 0c630c8b97427066a63984b516f8eba24c5f7a89..ca3853b9f0d5ce0078dbac6a1ed02a111603d42b 100644 --- a/650K/text/rot_46.txt +++ b/650K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-34.00, -62.71, -56.04) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-18.02, -29.14, -33.81) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.68, 0.73) - Axis 2: (0.93, 0.24, 0.28) - Axis 3: (-0.37, 0.69, 0.62) + Axis 1: (-0.79, 0.46, 0.39) + Axis 2: (0.58, 0.78, 0.25) + Axis 3: (0.19, -0.43, 0.88) Rotation applied: x=162.6°, y=38.5°, z=-41.0°. diff --git a/650K/text/rot_47.txt b/650K/text/rot_47.txt index 7423c44b4e8d5184c3d5720036e4450ba49d5e6c..65c0ed89eeaa74442654f1f0567339e3c66d8fad 100644 --- a/650K/text/rot_47.txt +++ b/650K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (28.90, -85.55, -8.65) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (15.25, -44.48, -10.32) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.15, 0.99) - Axis 2: (0.46, 0.87, 0.15) - Axis 3: (0.89, -0.46, -0.03) + Axis 1: (-1.00, -0.05, -0.05) + Axis 2: (0.04, -0.97, 0.22) + Axis 3: (-0.06, 0.22, 0.97) Rotation applied: x=138.6°, y=7.0°, z=-12.2°. diff --git a/650K/text/rot_48.txt b/650K/text/rot_48.txt index 2f4486f29c8e74d552dced178b26dc6fcf567b9e..4fdfe5613bc4e8ec8eb04f41bdd3748b5324752e 100644 --- a/650K/text/rot_48.txt +++ b/650K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-21.49, 9.08, 87.66) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-16.06, 7.77, 44.71) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.46, -0.29) - Axis 2: (0.16, 0.71, 0.68) - Axis 3: (0.52, 0.53, -0.67) + Axis 1: (-0.54, -0.81, 0.23) + Axis 2: (0.18, 0.15, 0.97) + Axis 3: (-0.82, 0.56, 0.07) Rotation applied: x=62.4°, y=-26.1°, z=-136.6°. diff --git a/650K/text/rot_49.txt b/650K/text/rot_49.txt index fb90e5d00a258c1c973d9ff7a1ff82891f826e56..26cdfc7f48f12c73fc9fb4eb793eaedd7ca75e76 100644 --- a/650K/text/rot_49.txt +++ b/650K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-79.11, 42.08, 14.10) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-38.88, 26.60, 9.89) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, 0.77, 0.37) - Axis 2: (0.63, -0.05, -0.78) - Axis 3: (0.58, -0.63, 0.51) + Axis 1: (-0.17, 0.52, -0.83) + Axis 2: (0.97, -0.06, -0.24) + Axis 3: (0.17, 0.85, 0.50) Rotation applied: x=3.2°, y=39.2°, z=115.6°. diff --git a/650K/text/rot_5.txt b/650K/text/rot_5.txt index 77de062eb86a43b7fe1743bee4b63a4b45c61c45..3da77f71c16e2aa8c16293c778a7c2ac89f74a43 100644 --- a/650K/text/rot_5.txt +++ b/650K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (70.67, -26.08, -50.54) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (37.88, -18.44, -23.29) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, -0.83, 0.56) - Axis 2: (0.99, 0.12, 0.08) - Axis 3: (-0.13, 0.55, 0.83) + Axis 1: (-0.39, -0.54, -0.75) + Axis 2: (-0.83, -0.13, 0.53) + Axis 3: (0.39, -0.83, 0.40) Rotation applied: x=-61.2°, y=47.5°, z=-99.2°. diff --git a/650K/text/rot_50.txt b/650K/text/rot_50.txt index c3b388794f0ca87ecec1a9df54595c55b5836790..c574646d1e82c3826468bf7c66e680404b0fe252 100644 --- a/650K/text/rot_50.txt +++ b/650K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-89.50, -14.70, 1.53) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-46.72, -10.88, -4.04) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.58, 0.80) - Axis 2: (0.78, -0.45, 0.43) - Axis 3: (0.61, 0.68, -0.40) + Axis 1: (0.12, 0.82, -0.56) + Axis 2: (0.96, -0.24, -0.14) + Axis 3: (-0.25, -0.52, -0.82) Rotation applied: x=149.8°, y=-22.7°, z=-114.4°. diff --git a/650K/text/rot_51.txt b/650K/text/rot_51.txt index 2066b89b8c9cbc2adf0cffca88157c997a2d374a..05916431bf013cb3948dd7d18da134528988133a 100644 --- a/650K/text/rot_51.txt +++ b/650K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (49.49, -52.67, -54.83) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (21.51, -31.23, -29.65) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.55, -0.16) - Axis 2: (-0.53, 0.83, -0.14) - Axis 3: (-0.21, 0.03, 0.98) + Axis 1: (0.10, -0.40, 0.91) + Axis 2: (0.82, -0.48, -0.30) + Axis 3: (0.56, 0.78, 0.28) Rotation applied: x=-152.7°, y=83.7°, z=112.6°. diff --git a/650K/text/rot_52.txt b/650K/text/rot_52.txt index d96523a5cae02516eec0a54ea66153371ef5f7a1..b2bfc3ced43633a1d68b047f0b43a3b0774cc0bc 100644 --- a/650K/text/rot_52.txt +++ b/650K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (87.49, 23.71, 3.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (45.55, 15.24, -3.24) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.51, 0.85) - Axis 2: (0.84, -0.39, -0.38) - Axis 3: (0.53, 0.76, 0.38) + Axis 1: (0.02, 0.86, 0.51) + Axis 2: (0.97, -0.14, 0.19) + Axis 3: (0.23, 0.49, -0.84) Rotation applied: x=146.2°, y=-19.8°, z=72.6°. diff --git a/650K/text/rot_53.txt b/650K/text/rot_53.txt index f50664a87fe4061e6571db4a0475d945425d8a73..b8e09d2e861b9281b178c98fe28e326ec5c6ce31 100644 --- a/650K/text/rot_53.txt +++ b/650K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (29.82, -77.99, -35.45) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (11.22, -41.14, -22.34) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, -0.05, 0.66) - Axis 2: (-0.21, -0.96, 0.17) - Axis 3: (0.62, -0.27, -0.74) + Axis 1: (-0.64, -0.26, 0.72) + Axis 2: (-0.41, 0.91, -0.02) + Axis 3: (-0.66, -0.31, -0.69) Rotation applied: x=131.2°, y=56.7°, z=-1.4°. diff --git a/650K/text/rot_54.txt b/650K/text/rot_54.txt index cb9f3139e8e957410748db9990c063f172785686..e7508ca2bc8c032a3dff9cd3fcdb8fe83a1a0cdd 100644 --- a/650K/text/rot_54.txt +++ b/650K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-56.71, 62.92, 32.46) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-31.14, 34.80, 11.69) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.22, -0.94) - Axis 2: (-0.09, -0.97, -0.21) - Axis 3: (0.97, -0.04, -0.25) + Axis 1: (-0.88, -0.46, 0.10) + Axis 2: (0.30, -0.71, -0.63) + Axis 3: (-0.37, 0.53, -0.77) Rotation applied: x=114.1°, y=-3.7°, z=-170.1°. diff --git a/650K/text/rot_55.txt b/650K/text/rot_55.txt index 9d6b9582f18385708fa578d856774c584b902a47..0b67808cef7587cee4c88f5f8a925ee023dbce28 100644 --- a/650K/text/rot_55.txt +++ b/650K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (54.87, 16.06, -70.43) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (28.57, 14.15, -36.07) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 0.97, 0.24) - Axis 2: (-0.16, 0.23, -0.96) - Axis 3: (0.99, 0.07, -0.14) + Axis 1: (-0.93, 0.05, -0.37) + Axis 2: (0.36, -0.14, -0.92) + Axis 3: (0.10, 0.99, -0.11) Rotation applied: x=-127.6°, y=-7.4°, z=8.1°. diff --git a/650K/text/rot_56.txt b/650K/text/rot_56.txt index 2edd34e9162bcc66beab821be9f7d2d4884868da..06065eaae6e4f715f3aded8cc7fd05738c5031ca 100644 --- a/650K/text/rot_56.txt +++ b/650K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-53.06, -29.32, 67.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-32.30, -12.18, 33.55) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, -0.53, 0.40) - Axis 2: (-0.23, 0.36, 0.90) - Axis 3: (-0.62, -0.77, 0.15) + Axis 1: (0.42, 0.84, 0.34) + Axis 2: (0.21, 0.28, -0.94) + Axis 3: (0.88, -0.47, 0.06) Rotation applied: x=62.4°, y=7.8°, z=-130.5°. diff --git a/650K/text/rot_57.txt b/650K/text/rot_57.txt index 9e1c2c1f36f582f6b8bba43a8e7653e2ee3b2762..0e58da1ba1e37b07121b753f16bd0d398a362422 100644 --- a/650K/text/rot_57.txt +++ b/650K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-47.81, 76.68, 7.98) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-20.26, 43.44, 4.39) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.50, 0.03) - Axis 2: (-0.30, 0.55, 0.78) - Axis 3: (-0.41, 0.66, -0.63) + Axis 1: (0.19, -0.29, 0.94) + Axis 2: (-0.75, 0.58, 0.33) + Axis 3: (0.64, 0.76, 0.11) Rotation applied: x=31.8°, y=52.8°, z=109.4°. diff --git a/650K/text/rot_58.txt b/650K/text/rot_58.txt index 7a100ba42106c0334a70a41ca6e923acbedd9b31..29b25b8ec9a44f4b70e25c89a56517427c0278a1 100644 --- a/650K/text/rot_58.txt +++ b/650K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (49.32, 75.43, -10.31) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (21.78, 42.04, -8.68) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.39, -0.51) - Axis 2: (0.63, 0.32, -0.70) - Axis 3: (0.11, 0.86, 0.49) + Axis 1: (0.24, -0.58, -0.78) + Axis 2: (0.84, 0.53, -0.14) + Axis 3: (0.49, -0.62, 0.61) Rotation applied: x=172.8°, y=-35.3°, z=100.7°. diff --git a/650K/text/rot_59.txt b/650K/text/rot_59.txt index 2005d260c06953b1db01984413f36d53232b32bb..7e22c7194f9af3f41e8da194c38d3e4351c5b008 100644 --- a/650K/text/rot_59.txt +++ b/650K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-33.99, -81.26, 21.70) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-12.69, -45.20, 10.66) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.37, 0.09) - Axis 2: (0.36, 0.77, 0.53) - Axis 3: (-0.13, -0.52, 0.84) + Axis 1: (0.08, -0.06, 1.00) + Axis 2: (0.69, 0.73, -0.01) + Axis 3: (0.72, -0.68, -0.10) Rotation applied: x=-175.1°, y=-67.9°, z=-77.0°. diff --git a/650K/text/rot_6.txt b/650K/text/rot_6.txt index 748efcf45ebb657f0741e6afc768160ec7a66da3..3dfb2f4415e714c5de19c5cc4843583f791090cf 100644 --- a/650K/text/rot_6.txt +++ b/650K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-58.65, 37.10, 58.42) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-26.59, 20.42, 34.55) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.19, -0.61) - Axis 2: (-0.52, -0.35, 0.78) - Axis 3: (0.36, -0.92, -0.18) + Axis 1: (0.04, -0.97, 0.24) + Axis 2: (0.87, -0.09, -0.48) + Axis 3: (0.49, 0.23, 0.84) Rotation applied: x=2.3°, y=-3.5°, z=96.6°. diff --git a/650K/text/rot_60.txt b/650K/text/rot_60.txt index a48ab8b665611105954b40f85be8b910b2d000d0..fe178b21d1e5c58b85ba6826ae957b07c5b072da 100644 --- a/650K/text/rot_60.txt +++ b/650K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (53.24, -4.16, -73.33) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (23.57, -0.64, -41.97) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.32, -0.54) - Axis 2: (-0.18, 0.71, 0.68) - Axis 3: (0.60, 0.63, -0.49) + Axis 1: (-0.42, -0.91, 0.08) + Axis 2: (-0.72, 0.38, 0.58) + Axis 3: (0.56, -0.19, 0.81) Rotation applied: x=-172.8°, y=22.0°, z=62.3°. diff --git a/650K/text/rot_61.txt b/650K/text/rot_61.txt index 8b015d8a159b2875f7a590c540b998ada1a73b89..69af46a9baa690c6c2466f7abbc73392259bb26d 100644 --- a/650K/text/rot_61.txt +++ b/650K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-82.06, -37.83, 7.92) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-42.86, -19.54, 9.94) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.13, 0.99) - Axis 2: (0.32, 0.94, -0.15) - Axis 3: (0.95, -0.33, -0.02) + Axis 1: (-0.65, 0.76, -0.05) + Axis 2: (0.73, 0.64, 0.23) + Axis 3: (-0.21, -0.11, 0.97) Rotation applied: x=-41.9°, y=-6.8°, z=145.6°. diff --git a/650K/text/rot_62.txt b/650K/text/rot_62.txt index 7c35f2d4ebc8fdd208cbbfae8e723e192f8acc03..3c92e842bcbfe4970d2201b6f90de25c05f4b9ad 100644 --- a/650K/text/rot_62.txt +++ b/650K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (32.64, 84.63, -1.19) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (20.69, 43.30, 3.81) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.63, -0.27, 0.73) - Axis 2: (-0.22, 0.84, 0.50) - Axis 3: (0.74, 0.48, -0.47) + Axis 1: (-0.76, 0.02, 0.65) + Axis 2: (0.05, -0.99, 0.09) + Axis 3: (0.65, 0.10, 0.75) Rotation applied: x=-25.7°, y=28.2°, z=14.4°. diff --git a/650K/text/rot_63.txt b/650K/text/rot_63.txt index e6498a4bf2f8fdf5cea99aae44c44192ed31daeb..ca48392a4d09fc1202956becd7b9a6a5b47b37af 100644 --- a/650K/text/rot_63.txt +++ b/650K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (23.82, -17.89, -85.68) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (7.40, -7.49, -46.97) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.39, -0.29) - Axis 2: (0.15, 0.78, 0.61) - Axis 3: (0.46, 0.49, -0.74) + Axis 1: (-0.47, -0.82, 0.32) + Axis 2: (-0.42, 0.53, 0.73) + Axis 3: (-0.78, 0.21, -0.60) Rotation applied: x=-155.8°, y=36.6°, z=63.0°. diff --git a/650K/text/rot_64.txt b/650K/text/rot_64.txt index 570708aef321455ed62b49a20754caaf98689bcd..53039ccf618dae33b0d82aadd1fcd065f53cb24b 100644 --- a/650K/text/rot_64.txt +++ b/650K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-67.42, 11.90, -59.51) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-31.89, 9.07, -34.90) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.43, 0.61) - Axis 2: (-0.64, 0.74, -0.18) - Axis 3: (0.38, 0.51, 0.77) + Axis 1: (-0.01, 0.82, 0.58) + Axis 2: (0.94, -0.19, 0.28) + Axis 3: (0.34, 0.54, -0.77) Rotation applied: x=164.5°, y=51.1°, z=-101.0°. diff --git a/650K/text/rot_65.txt b/650K/text/rot_65.txt index 715be741e5a6cc5beb8a0d07cf908acafedb98d3..f22be7f97d378309169aeb65226224837607c207 100644 --- a/650K/text/rot_65.txt +++ b/650K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-69.21, -49.16, -31.96) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-34.73, -24.81, -22.26) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.16, 0.92) - Axis 2: (0.92, -0.23, 0.32) - Axis 3: (-0.16, -0.96, -0.23) + Axis 1: (-0.34, 0.94, 0.04) + Axis 2: (0.94, 0.34, 0.02) + Axis 3: (-0.01, -0.05, 1.00) Rotation applied: x=151.5°, y=15.3°, z=-82.7°. diff --git a/650K/text/rot_66.txt b/650K/text/rot_66.txt index 59017eb8412f7fda8d545e3bd221a72806f5bf21..db86355bd77278e58d3a4151c099dbae67a3eb11 100644 --- a/650K/text/rot_66.txt +++ b/650K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-48.42, 51.08, -57.23) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-22.71, 31.63, -28.30) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.79, -0.30) - Axis 2: (-0.84, 0.54, 0.09) - Axis 3: (-0.09, -0.30, 0.95) + Axis 1: (-0.51, 0.01, 0.86) + Axis 2: (0.82, -0.29, 0.49) + Axis 3: (-0.25, -0.96, -0.14) Rotation applied: x=-69.5°, y=63.4°, z=35.9°. diff --git a/650K/text/rot_67.txt b/650K/text/rot_67.txt index 94c6d71efac65c630f6a4dd8c4b61f931e4b0ef2..60d91d0b232c5e5456ba823f1d09453e8f7d5acd 100644 --- a/650K/text/rot_67.txt +++ b/650K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (50.03, 10.17, -74.98) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (22.05, 3.14, -42.68) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.33, -0.53) - Axis 2: (-0.61, 0.61, 0.51) - Axis 3: (-0.15, -0.72, 0.68) + Axis 1: (0.19, -0.93, 0.32) + Axis 2: (0.84, -0.02, -0.54) + Axis 3: (0.51, 0.37, 0.78) Rotation applied: x=-174.6°, y=36.4°, z=98.0°. diff --git a/650K/text/rot_68.txt b/650K/text/rot_68.txt index 46e84973bfc00b425ab665b47935fb339cae2657..f509503bdc894742504359a5e94c76744427e711 100644 --- a/650K/text/rot_68.txt +++ b/650K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-41.30, 80.04, 10.81) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-22.36, 42.63, -0.05) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.03, 0.99) - Axis 2: (0.31, 0.95, -0.02) - Axis 3: (0.94, -0.31, -0.14) + Axis 1: (-0.97, -0.22, 0.12) + Axis 2: (-0.15, 0.90, 0.41) + Axis 3: (-0.20, 0.38, -0.90) Rotation applied: x=128.6°, y=-0.3°, z=175.9°. diff --git a/650K/text/rot_69.txt b/650K/text/rot_69.txt index 57aea27cbcd3bca160b34ee7980dd186c3ebdcd0..8fd4024197e8d11e4d02871ce5222f252df891e1 100644 --- a/650K/text/rot_69.txt +++ b/650K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-6.76, -35.68, 83.13) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (0.49, -22.71, 42.44) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.63, 0.24) - Axis 2: (-0.52, -0.76, 0.39) - Axis 3: (0.43, 0.16, 0.89) + Axis 1: (-0.64, -0.52, -0.56) + Axis 2: (-0.48, -0.30, 0.82) + Axis 3: (-0.60, 0.80, -0.05) Rotation applied: x=69.7°, y=-46.6°, z=21.8°. diff --git a/650K/text/rot_7.txt b/650K/text/rot_7.txt index 5729d20a373bdaa08115985ed7b5c20981a0090c..db81025da840a39b26ecde6bcb0acd5e9c92a5ea 100644 --- a/650K/text/rot_7.txt +++ b/650K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-55.73, 70.53, -12.17) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-33.88, 33.55, -6.63) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.77, 0.64, -0.02) - Axis 2: (0.39, -0.44, 0.81) - Axis 3: (0.51, -0.63, -0.59) + Axis 1: (-0.24, 0.31, 0.92) + Axis 2: (-0.28, 0.89, -0.37) + Axis 3: (0.93, 0.35, 0.13) Rotation applied: x=-147.8°, y=-50.1°, z=140.6°. diff --git a/650K/text/rot_70.txt b/650K/text/rot_70.txt index be1fb259822acdc9a2c524ea3687383decb2c94a..9d622344b0eb09b9160e22e5dcd4f4a9feb61f9f 100644 --- a/650K/text/rot_70.txt +++ b/650K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (55.17, 57.96, 42.73) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (33.44, 28.89, 19.09) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.26, 0.64) - Axis 2: (0.64, -0.09, 0.76) - Axis 3: (-0.26, -0.96, 0.10) + Axis 1: (-0.10, 0.87, -0.48) + Axis 2: (-0.38, -0.48, -0.79) + Axis 3: (0.92, -0.10, -0.38) Rotation applied: x=79.6°, y=21.9°, z=78.4°. diff --git a/650K/text/rot_71.txt b/650K/text/rot_71.txt index 329f3a229c3126201ee958e9c8d4a9ee95e6806e..5e066289ec33c0d1245845a9eaa09908b6625df3 100644 --- a/650K/text/rot_71.txt +++ b/650K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (56.08, -38.39, 60.09) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (34.09, -18.17, 28.72) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.42, 0.50) - Axis 2: (-0.49, 0.87, -0.03) - Axis 3: (-0.42, -0.27, -0.87) + Axis 1: (-0.11, -0.68, -0.73) + Axis 2: (0.32, -0.72, 0.62) + Axis 3: (0.94, 0.16, -0.30) Rotation applied: x=107.5°, y=-49.4°, z=53.8°. diff --git a/650K/text/rot_72.txt b/650K/text/rot_72.txt index 556f2c3ce2cedc019eaa0a16feb4a820b055a675..9980121d1dabe1e8d689afb2622438c03d594691 100644 --- a/650K/text/rot_72.txt +++ b/650K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-70.50, -13.17, -55.54) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-39.48, -1.95, -27.47) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.89, 0.29) - Axis 2: (0.91, 0.40, -0.12) - Axis 3: (0.22, -0.22, 0.95) + Axis 1: (-0.27, -0.40, 0.88) + Axis 2: (0.70, 0.54, 0.46) + Axis 3: (0.65, -0.74, -0.13) Rotation applied: x=-66.7°, y=64.6°, z=94.7°. diff --git a/650K/text/rot_73.txt b/650K/text/rot_73.txt index 1513caada1d49c7fe88f508c33e9941d90ebda56..c26fb45db631b5df1e2e22f525cb54024a1c8446 100644 --- a/650K/text/rot_73.txt +++ b/650K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (26.18, 38.16, -78.02) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (18.30, 22.53, -38.40) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.36, -0.48) - Axis 2: (0.15, -0.90, 0.42) - Axis 3: (-0.58, 0.26, 0.77) + Axis 1: (-0.58, 0.68, 0.44) + Axis 2: (0.13, -0.46, 0.88) + Axis 3: (0.80, 0.57, 0.18) Rotation applied: x=-97.0°, y=34.9°, z=-30.9°. diff --git a/650K/text/rot_74.txt b/650K/text/rot_74.txt index e4d16061f6666e7f75ce451ffa1e488065f88146..2031d2e7b457e5dbe91e66800cd00754800a677d 100644 --- a/650K/text/rot_74.txt +++ b/650K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (88.11, 21.54, 1.11) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (47.52, 7.02, -3.10) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.72, 0.68) - Axis 2: (0.79, -0.33, 0.52) - Axis 3: (0.60, 0.61, -0.52) + Axis 1: (-0.11, -0.69, 0.72) + Axis 2: (0.86, 0.29, 0.42) + Axis 3: (-0.50, 0.66, 0.56) Rotation applied: x=96.7°, y=45.6°, z=54.9°. diff --git a/650K/text/rot_75.txt b/650K/text/rot_75.txt index 47a4c2e1388822a736bc674b68e26ad29040fb56..b03e6c7192d5689a105d2e98fdf1d47e912c3a4b 100644 --- a/650K/text/rot_75.txt +++ b/650K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-26.30, 15.78, -85.37) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-10.98, 13.34, -44.93) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.83, -0.02) - Axis 2: (-0.76, 0.51, -0.41) - Axis 3: (-0.35, 0.21, 0.91) + Axis 1: (-0.69, 0.43, 0.58) + Axis 2: (0.64, -0.00, 0.77) + Axis 3: (-0.33, -0.90, 0.28) Rotation applied: x=-129.2°, y=50.7°, z=-19.7°. diff --git a/650K/text/rot_76.txt b/650K/text/rot_76.txt index 8a2d6b63ad7d43114c04917cd5a582ef0ccbbcba..7a5b4aa5b539ba5ef1203875d1d6d6aca638d848 100644 --- a/650K/text/rot_76.txt +++ b/650K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-15.20, 66.69, -59.59) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-12.50, 32.18, -33.55) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.51, -0.31) - Axis 2: (-0.27, -0.16, 0.95) - Axis 3: (-0.53, 0.85, -0.01) + Axis 1: (-0.60, 0.64, 0.47) + Axis 2: (-0.26, -0.72, 0.65) + Axis 3: (0.76, 0.27, 0.60) Rotation applied: x=-160.8°, y=-10.2°, z=134.1°. diff --git a/650K/text/rot_77.txt b/650K/text/rot_77.txt index d8f711fdf7eae15d9efdc60239e89704312f919b..f7f26674ca1ceecd7412f793825d2c4581eabe16 100644 --- a/650K/text/rot_77.txt +++ b/650K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (11.73, -52.93, -72.73) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (1.53, -30.99, -36.80) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.48, 0.26) - Axis 2: (-0.46, 0.88, 0.15) - Axis 3: (0.30, -0.01, 0.95) + Axis 1: (-0.50, 0.45, -0.74) + Axis 2: (-0.53, 0.52, 0.67) + Axis 3: (0.69, 0.73, -0.02) Rotation applied: x=-96.2°, y=57.6°, z=162.7°. diff --git a/650K/text/rot_78.txt b/650K/text/rot_78.txt index 8f42385f573c8e1c3ca7b4154214959a0847cf70..01b48ff9fe5dc39a5ee3f1717f3b6e020cb77f93 100644 --- a/650K/text/rot_78.txt +++ b/650K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-78.86, 28.22, 34.84) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-44.14, 13.88, 13.27) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, 0.23, 0.87) - Axis 2: (-0.48, 0.88, 0.00) - Axis 3: (0.76, 0.42, -0.49) + Axis 1: (-0.41, -0.81, 0.41) + Axis 2: (-0.59, 0.58, 0.56) + Axis 3: (-0.69, -0.01, -0.72) Rotation applied: x=121.8°, y=-20.6°, z=-136.0°. diff --git a/650K/text/rot_79.txt b/650K/text/rot_79.txt index a3b4544a22873d0f40a0ac5086da2a83da2341b5..e98360d98bb02735eda0a82996bf04929e6a8bd4 100644 --- a/650K/text/rot_79.txt +++ b/650K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (13.75, 29.59, 84.64) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (6.49, 10.20, 46.60) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.95, 0.31) - Axis 2: (-0.61, 0.29, 0.74) - Axis 3: (0.79, 0.13, 0.60) + Axis 1: (-0.99, 0.05, -0.14) + Axis 2: (-0.08, 0.64, 0.76) + Axis 3: (0.13, 0.77, -0.63) Rotation applied: x=23.2°, y=-25.9°, z=-4.8°. diff --git a/650K/text/rot_8.txt b/650K/text/rot_8.txt index a21c8fb6554864e8e30d99d1066c2f952d0c93d0..b5963747da41667efb362c6fe2a4d8dc32e85cee 100644 --- a/650K/text/rot_8.txt +++ b/650K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (86.45, 19.97, 18.88) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (45.67, 6.27, 13.87) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, -0.78, 0.63) - Axis 2: (0.44, 0.57, 0.69) - Axis 3: (0.90, -0.27, -0.35) + Axis 1: (-0.54, 0.53, 0.65) + Axis 2: (0.78, 0.60, 0.16) + Axis 3: (0.31, -0.59, 0.74) Rotation applied: x=-10.3°, y=24.8°, z=-34.0°. diff --git a/650K/text/rot_80.txt b/650K/text/rot_80.txt index 2f29fa9b1eb83de9f4892a1dbab3571b8e0bb496..d0b7e3adba1c1f2e1f0360dcb5e7c56ac98d5699 100644 --- a/650K/text/rot_80.txt +++ b/650K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (57.98, 3.29, -69.69) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (31.76, -3.88, -35.96) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.98, -0.12) - Axis 2: (0.99, 0.14, -0.07) - Axis 3: (0.05, 0.13, 0.99) + Axis 1: (-0.55, -0.19, -0.81) + Axis 2: (-0.71, -0.41, 0.58) + Axis 3: (0.44, -0.89, -0.09) Rotation applied: x=-102.7°, y=66.5°, z=-133.5°. diff --git a/650K/text/rot_81.txt b/650K/text/rot_81.txt index 4483ab71e273a45745af44da7f1d3bfb6e2dac03..ba7ea14902062929a635579889ec73e37aa127d1 100644 --- a/650K/text/rot_81.txt +++ b/650K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-85.78, 10.90, -27.43) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-46.47, 0.43, -12.54) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.90, 0.39) - Axis 2: (0.50, 0.25, 0.83) - Axis 3: (0.84, -0.36, -0.40) + Axis 1: (-0.47, 0.43, 0.77) + Axis 2: (0.73, -0.30, 0.62) + Axis 3: (-0.50, -0.85, 0.17) Rotation applied: x=-117.1°, y=-39.5°, z=158.0°. diff --git a/650K/text/rot_82.txt b/650K/text/rot_82.txt index 2c0872de2c7efd9825087632af667d6fc0a3c9cd..e916c1095db5c640f05d90b14e8caa3e69caa7ff 100644 --- a/650K/text/rot_82.txt +++ b/650K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-16.76, -85.51, 25.23) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-4.85, -46.94, 9.53) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.29, 0.62) - Axis 2: (0.59, 0.72, 0.36) - Axis 3: (0.34, -0.63, 0.70) + Axis 1: (-0.60, 0.17, -0.78) + Axis 2: (0.57, 0.77, -0.28) + Axis 3: (-0.55, 0.61, 0.56) Rotation applied: x=143.1°, y=-42.6°, z=-38.9°. diff --git a/650K/text/rot_83.txt b/650K/text/rot_83.txt index c0b39932d127349a0b0d848b3a2bd1ee92410793..69782a29629a024024fa1afa917541380ae78cb3 100644 --- a/650K/text/rot_83.txt +++ b/650K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-42.64, -75.96, 25.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-18.74, -43.15, 10.19) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.52, 0.51) - Axis 2: (0.72, 0.56, 0.41) - Axis 3: (0.07, -0.65, 0.76) + Axis 1: (-0.43, 0.27, -0.86) + Axis 2: (0.79, 0.57, -0.22) + Axis 3: (-0.43, 0.78, 0.46) Rotation applied: x=148.4°, y=-49.5°, z=-58.7°. diff --git a/650K/text/rot_84.txt b/650K/text/rot_84.txt index e22fad4c94e0839af7ac1b9ee54525e4a1a42b69..c4eefd96384d250d246aa9a0e4e6da7f32df08cb 100644 --- a/650K/text/rot_84.txt +++ b/650K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (88.86, 0.04, -18.26) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (45.89, -3.50, -14.13) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.56, 0.80) - Axis 2: (-0.76, 0.61, -0.24) - Axis 3: (0.62, 0.56, -0.55) + Axis 1: (-0.15, -0.79, 0.60) + Axis 2: (-0.97, 0.01, -0.22) + Axis 3: (-0.17, 0.62, 0.77) Rotation applied: x=121.7°, y=43.7°, z=57.7°. diff --git a/650K/text/rot_85.txt b/650K/text/rot_85.txt index 68aec74e9c4a79a8daa4f866c2b31dea68b86b9c..7fc9f387e9380634e6a01c4309d584c5ae129701 100644 --- a/650K/text/rot_85.txt +++ b/650K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (83.28, 5.32, 35.57) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (41.74, 5.66, 23.30) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.44, 0.80) - Axis 2: (0.72, 0.70, -0.02) - Axis 3: (0.57, -0.57, 0.60) + Axis 1: (-0.11, 0.84, -0.53) + Axis 2: (0.99, 0.12, -0.02) + Axis 3: (-0.05, 0.53, 0.85) Rotation applied: x=-40.3°, y=-43.5°, z=-64.5°. diff --git a/650K/text/rot_86.txt b/650K/text/rot_86.txt index c30c60eac5676371bb40e39a603531dc0a59e0b8..ceffbc3a9e95baaad1529613c22fe197d22ad558 100644 --- a/650K/text/rot_86.txt +++ b/650K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (77.85, -25.35, -39.05) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (40.65, -18.51, -17.95) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.90, 0.42) - Axis 2: (0.96, 0.01, 0.29) - Axis 3: (-0.27, 0.44, 0.86) + Axis 1: (-0.26, -0.39, -0.88) + Axis 2: (-0.93, -0.13, 0.33) + Axis 3: (0.24, -0.91, 0.33) Rotation applied: x=-43.0°, y=57.1°, z=-89.4°. diff --git a/650K/text/rot_87.txt b/650K/text/rot_87.txt index efb010900d504c9f8938722ade7c823f84fb3343..9170694c1e5ee97085c8ce55e38c7fbb1d4fffe0 100644 --- a/650K/text/rot_87.txt +++ b/650K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (5.10, 90.49, 3.89) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-1.80, 47.76, 5.72) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.74, 0.02, -0.67) - Axis 2: (0.46, -0.74, 0.49) - Axis 3: (-0.49, -0.67, -0.56) + Axis 1: (-0.65, -0.20, -0.73) + Axis 2: (-0.13, -0.92, 0.37) + Axis 3: (-0.75, 0.34, 0.57) Rotation applied: x=-80.4°, y=-48.1°, z=43.5°. diff --git a/650K/text/rot_88.txt b/650K/text/rot_88.txt index bf814ffbb00f1ede4c656c208519e3adf9fe3494..9ab08990b1d28f7b9f68b1af50a0f7d893fcb12c 100644 --- a/650K/text/rot_88.txt +++ b/650K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (90.54, 0.75, 5.55) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (48.02, -2.90, -1.83) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, 0.52, 0.85) - Axis 2: (-0.67, 0.62, -0.40) - Axis 3: (0.74, 0.58, -0.34) + Axis 1: (-0.29, -0.82, 0.50) + Axis 2: (-0.88, 0.03, -0.47) + Axis 3: (-0.37, 0.58, 0.73) Rotation applied: x=108.5°, y=32.4°, z=49.6°. diff --git a/650K/text/rot_89.txt b/650K/text/rot_89.txt index ebb24792ed43345c6f3676f298570702baae5287..2b3081207afd9717bae5bef7303c4dfdc53c1a56 100644 --- a/650K/text/rot_89.txt +++ b/650K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-72.25, 51.46, -18.99) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-39.01, 27.87, -4.34) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.16, 0.98) - Axis 2: (0.98, 0.18, 0.07) - Axis 3: (-0.17, 0.97, -0.18) + Axis 1: (-0.36, -0.93, 0.10) + Axis 2: (-0.83, 0.26, -0.50) + Axis 3: (-0.44, 0.26, 0.86) Rotation applied: x=-57.1°, y=1.0°, z=86.3°. diff --git a/650K/text/rot_9.txt b/650K/text/rot_9.txt index 930ce15f8cbdf13a555a009737659c0975fca674..a86d4732e95a9d57cfc00b89062559dd1649220e 100644 --- a/650K/text/rot_9.txt +++ b/650K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-63.95, -37.93, -51.97) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-30.42, -24.73, -27.94) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.83, 0.03) - Axis 2: (-0.14, -0.06, -0.99) - Axis 3: (0.81, 0.56, -0.15) + Axis 1: (-0.62, -0.46, 0.64) + Axis 2: (-0.71, -0.01, -0.70) + Axis 3: (-0.33, 0.89, 0.32) Rotation applied: x=-145.8°, y=-22.6°, z=-136.6°. diff --git a/650K/text/rot_90.txt b/650K/text/rot_90.txt index 6fa2338a37020f3739f16b351df5eb428949e854..442fee2bc5a0d9c93fc510b1ac435e52e365ab5c 100644 --- a/650K/text/rot_90.txt +++ b/650K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (64.22, 26.62, -58.27) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (35.72, 8.56, -31.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.96, 0.09) - Axis 2: (0.96, 0.26, 0.10) - Axis 3: (-0.07, -0.12, 0.99) + Axis 1: (-0.43, -0.04, -0.90) + Axis 2: (-0.70, -0.61, 0.36) + Axis 3: (0.57, -0.79, -0.23) Rotation applied: x=-125.5°, y=81.2°, z=-148.5°. diff --git a/650K/text/rot_91.txt b/650K/text/rot_91.txt index 525e72231ddaffb2f0c9c30239376e64b96f8dc9..cd0e928b697beca02318eee9689910c8a20df30c 100644 --- a/650K/text/rot_91.txt +++ b/650K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5787.5 ų. -Its center of mass is located at (-52.22, -35.61, 65.07) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 82 atoms are located on the surface, with 213 forming the interior. -The convex-hull surface area is 1010.3 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.332, acylindricity γ = 0.869; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.31 Å (mean 9.77 ± 3.55). -Coordination variance is 2.24. -The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.5 Å in x, 17.6 Å in y, and 17.9 Å in z, enclosing a volume of 5489.3 ų. +Its center of mass is located at (-32.05, -18.67, 30.68) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 75 atoms are located on the surface, with 212 forming the interior. +The convex-hull surface area is 966.7 Ų, leading to a sphericity of 1.557. +Asphericity β = 1.606, acylindricity γ = 0.465; axis ratios (long:mid:short) ≈ 1.05:1.01:1.00. +Nearest‐neighbour distances span 0.85–13.05 Å (mean 9.58 ± 3.48). +Coordination variance is 2.60. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.77 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.8°), spanning 21.6° to 179.7°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, -0.02, -0.66) - Axis 2: (0.62, -0.39, -0.68) - Axis 3: (0.24, 0.92, -0.31) + Axis 1: (0.10, -0.99, -0.09) + Axis 2: (-0.33, -0.12, 0.94) + Axis 3: (0.94, 0.06, 0.34) Rotation applied: x=81.7°, y=-2.2°, z=-100.5°. diff --git a/700K/text/rot_0.txt b/700K/text/rot_0.txt index 1c6de3ec3e4a7e540a828ef6670af3eba7c12e71..5616f68bb4e7529323dbbc099240218819a957d1 100644 --- a/700K/text/rot_0.txt +++ b/700K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (25.37, 25.38, 32.09) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.77, 0.62) - Axis 2: (-0.24, 0.58, 0.78) - Axis 3: (0.96, 0.25, 0.10) + Axis 1: (-0.95, 0.07, 0.29) + Axis 2: (-0.20, -0.87, -0.45) + Axis 3: (0.22, -0.48, 0.85) Rotation applied: x=0°, y=0°, z=0°. diff --git a/700K/text/rot_1.txt b/700K/text/rot_1.txt index b589b2f709bad53f99971f413d1d35286fb8301f..ec79371cb7aa6c0a22949b55212a649e0a9dba97 100644 --- a/700K/text/rot_1.txt +++ b/700K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-88.76, -15.79, -10.06) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-45.78, -10.45, -10.59) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.42, 0.88) - Axis 2: (-0.75, 0.50, -0.42) - Axis 3: (0.62, 0.76, -0.21) + Axis 1: (-0.17, -0.91, 0.39) + Axis 2: (-0.97, 0.22, 0.08) + Axis 3: (0.15, 0.36, 0.92) Rotation applied: x=150.4°, y=-10.3°, z=-113.3°. diff --git a/700K/text/rot_10.txt b/700K/text/rot_10.txt index 3b7ba78e85742ab7c9e25f21fc05de9af9edd790..2b4933c7072fd355824a361a0bffea069e6b7348 100644 --- a/700K/text/rot_10.txt +++ b/700K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-20.02, -65.19, 59.82) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-11.23, -38.12, 27.18) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.64, 0.77) - Axis 2: (0.85, 0.38, -0.36) - Axis 3: (-0.52, 0.67, -0.53) + Axis 1: (-0.87, 0.40, -0.28) + Axis 2: (0.44, 0.38, -0.82) + Axis 3: (0.23, 0.83, 0.50) Rotation applied: x=98.7°, y=-18.3°, z=-42.9°. diff --git a/700K/text/rot_11.txt b/700K/text/rot_11.txt index eebb6f252626dac9397c1c07ecde1b913e72011e..56d635dbbc961cb46489f91c94f595eab10869af 100644 --- a/700K/text/rot_11.txt +++ b/700K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-19.65, -81.44, 34.79) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-6.86, -45.41, 14.44) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.39, 0.64) - Axis 2: (0.65, 0.72, 0.24) - Axis 3: (0.37, -0.58, 0.73) + Axis 1: (-0.65, 0.15, -0.75) + Axis 2: (-0.60, -0.70, 0.38) + Axis 3: (0.47, -0.70, -0.54) Rotation applied: x=133.1°, y=-41.9°, z=-36.0°. diff --git a/700K/text/rot_12.txt b/700K/text/rot_12.txt index 185da93a7fa71c7c4dac46881dda0edfc3f0338e..2d0eb6da19ef1dc2cfdd496aa318831299c5c1cf 100644 --- a/700K/text/rot_12.txt +++ b/700K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-1.51, -4.76, 90.58) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-0.31, -8.27, 47.42) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, -0.98, -0.09) - Axis 2: (-0.72, -0.17, 0.68) - Axis 3: (0.68, 0.03, 0.73) + Axis 1: (-0.95, -0.11, -0.30) + Axis 2: (-0.32, 0.24, 0.91) + Axis 3: (0.03, -0.96, 0.27) Rotation applied: x=50.0°, y=-32.0°, z=-4.1°. diff --git a/700K/text/rot_13.txt b/700K/text/rot_13.txt index f3b31c656aa466c4e12ffc7dec6ef71583a48b59..c253e58712b255693fbac04cb5730aa4c491dc27 100644 --- a/700K/text/rot_13.txt +++ b/700K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-8.53, -1.28, -90.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-9.91, 1.32, -47.09) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.40, 0.12) - Axis 2: (0.38, 0.65, 0.65) - Axis 3: (-0.18, -0.64, 0.75) + Axis 1: (0.34, 0.88, -0.33) + Axis 2: (0.11, -0.39, -0.92) + Axis 3: (0.93, -0.28, 0.23) Rotation applied: x=-127.5°, y=33.1°, z=80.1°. diff --git a/700K/text/rot_14.txt b/700K/text/rot_14.txt index d40592c6f5c2530b0f831a3d2defa5998ac5044b..4f0f0e8ecd069b97c2e9b5b485f45a34b93781ca 100644 --- a/700K/text/rot_14.txt +++ b/700K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (68.75, -9.69, 58.38) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (33.58, -9.69, 33.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.82, 0.34) - Axis 2: (0.16, 0.30, 0.94) - Axis 3: (0.88, -0.48, 0.00) + Axis 1: (-0.68, 0.57, 0.46) + Axis 2: (0.70, 0.32, 0.64) + Axis 3: (-0.21, -0.76, 0.62) Rotation applied: x=17.2°, y=10.1°, z=-41.1°. diff --git a/700K/text/rot_15.txt b/700K/text/rot_15.txt index e528fe21da840a6836d4a0aed3fcdd7f4c12f2c8..7bb8a0cbe6dc75ae322eae291c5b377e865c03aa 100644 --- a/700K/text/rot_15.txt +++ b/700K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (28.05, 60.19, 61.80) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (18.32, 27.73, 34.83) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.64, -0.69, 0.32) - Axis 2: (-0.26, 0.20, 0.95) - Axis 3: (0.72, 0.69, 0.05) + Axis 1: (-0.76, -0.50, 0.42) + Axis 2: (-0.12, 0.73, 0.67) + Axis 3: (-0.64, 0.46, -0.62) Rotation applied: x=18.5°, y=7.5°, z=31.9°. diff --git a/700K/text/rot_16.txt b/700K/text/rot_16.txt index 8960eb0a1f74435f1d4bfdeaac84eba88b7b5dbd..8b3c7e92a730f3d52c31f69c39c0913ea93d708f 100644 --- a/700K/text/rot_16.txt +++ b/700K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (60.27, -29.39, 61.09) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (32.41, -10.07, 34.14) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.94, 0.35) - Axis 2: (1.00, -0.05, 0.02) - Axis 3: (0.04, 0.35, -0.94) + Axis 1: (-0.53, -0.28, 0.80) + Axis 2: (-0.77, 0.55, -0.32) + Axis 3: (0.35, 0.79, 0.50) Rotation applied: x=-3.3°, y=-70.4°, z=-144.0°. diff --git a/700K/text/rot_17.txt b/700K/text/rot_17.txt index 4a145f040a642300a5be470df5daf5eaf5f7fe1c..9e38a48a5aac425be94a55dc1a5d92d5a6cffa9a 100644 --- a/700K/text/rot_17.txt +++ b/700K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-40.67, -56.82, 57.84) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-16.40, -32.68, 31.32) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.41, -0.17) - Axis 2: (0.40, 0.91, 0.09) - Axis 3: (-0.19, -0.01, 0.98) + Axis 1: (0.03, 0.44, 0.90) + Axis 2: (0.74, 0.59, -0.32) + Axis 3: (0.67, -0.68, 0.30) Rotation applied: x=26.9°, y=-81.0°, z=76.2°. diff --git a/700K/text/rot_18.txt b/700K/text/rot_18.txt index 6787e5abc53baced79931f2e92840fb1fb7f0996..c48ccd73f2abe6dd92d6a1f76a51ac5dc4f8fae0 100644 --- a/700K/text/rot_18.txt +++ b/700K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (83.59, 1.49, -35.20) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (44.00, -5.00, -18.87) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.99, -0.10) - Axis 2: (0.92, -0.10, 0.38) - Axis 3: (-0.39, -0.06, 0.92) + Axis 1: (0.11, -0.10, 0.99) + Axis 2: (0.95, 0.32, -0.07) + Axis 3: (-0.30, 0.94, 0.13) Rotation applied: x=25.5°, y=81.1°, z=-18.4°. diff --git a/700K/text/rot_19.txt b/700K/text/rot_19.txt index e64a040d66f78f2dc93dc35ece198c6fdfa28f3a..cd54e056efb0a1eba4e0a6762fb5cda9fe3f4ff9 100644 --- a/700K/text/rot_19.txt +++ b/700K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-0.76, 80.76, 41.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (0.13, 39.93, 26.90) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, -0.49, 0.86) - Axis 2: (-0.71, 0.55, 0.44) - Axis 3: (0.69, 0.68, 0.26) + Axis 1: (-0.95, -0.32, -0.01) + Axis 2: (-0.32, 0.94, 0.15) + Axis 3: (0.04, -0.15, 0.99) Rotation applied: x=-20.8°, y=-15.2°, z=28.2°. diff --git a/700K/text/rot_2.txt b/700K/text/rot_2.txt index 212f4c091c18dc3c59e4f0e25618c3dd9363b3a7..3fc4ceaac92a9ddb84ee22b5ee7f6608f34d90b1 100644 --- a/700K/text/rot_2.txt +++ b/700K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-59.99, -30.26, -60.95) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-35.27, -17.28, -27.83) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.16, 0.76) - Axis 2: (0.22, 0.90, 0.37) - Axis 3: (0.75, -0.40, 0.53) + Axis 1: (-0.54, 0.79, -0.28) + Axis 2: (0.28, 0.49, 0.83) + Axis 3: (0.79, 0.37, -0.49) Rotation applied: x=-82.2°, y=18.7°, z=142.3°. diff --git a/700K/text/rot_20.txt b/700K/text/rot_20.txt index 4fe3fcdb9d6c5ad992a86473266e970559f6ea99..eb118d6332c1b1bddae2dfd3b9cd7034096bdb60 100644 --- a/700K/text/rot_20.txt +++ b/700K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-83.58, -33.97, -9.45) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-42.18, -21.25, -9.32) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.61, 0.70) - Axis 2: (0.77, -0.21, 0.60) - Axis 3: (-0.51, -0.76, 0.39) + Axis 1: (-0.06, -0.77, 0.63) + Axis 2: (-1.00, 0.05, -0.04) + Axis 3: (-0.00, 0.63, 0.77) Rotation applied: x=161.1°, y=-25.0°, z=-106.5°. diff --git a/700K/text/rot_21.txt b/700K/text/rot_21.txt index 7e46c347234440ae9cec3e61cca7d75e3263c91a..713db280be811220f0e81c43731b708a6ae702ae 100644 --- a/700K/text/rot_21.txt +++ b/700K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-89.97, 4.26, -10.78) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-46.66, 4.67, -10.89) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, -0.36, 0.92) - Axis 2: (-0.69, 0.71, 0.15) - Axis 3: (0.71, 0.60, 0.37) + Axis 1: (-0.28, -0.88, -0.39) + Axis 2: (-0.94, 0.17, 0.30) + Axis 3: (0.19, -0.45, 0.87) Rotation applied: x=124.9°, y=30.8°, z=-125.2°. diff --git a/700K/text/rot_22.txt b/700K/text/rot_22.txt index d86442266594652514ef13742e0d6bd669f9f3e5..33800cfec931f322d47e3c2a70943ab092602086 100644 --- a/700K/text/rot_22.txt +++ b/700K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (37.95, 82.34, 2.99) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (25.12, 41.06, 0.21) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.43, 0.30) - Axis 2: (0.50, 0.51, 0.70) - Axis 3: (-0.15, -0.75, 0.65) + Axis 1: (-0.12, 0.40, -0.91) + Axis 2: (-0.16, -0.91, -0.38) + Axis 3: (0.98, -0.10, -0.17) Rotation applied: x=58.5°, y=56.3°, z=75.6°. diff --git a/700K/text/rot_23.txt b/700K/text/rot_23.txt index 371f46f15527415668b6cc60b12c8eaad5f1acaa..54ae0ae069061b6dc3a564a1644847a321cc5b2d 100644 --- a/700K/text/rot_23.txt +++ b/700K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (61.24, -66.85, 2.95) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (35.33, -32.60, -2.61) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.51, -0.67) - Axis 2: (0.14, -0.84, -0.53) - Axis 3: (0.84, -0.18, 0.52) + Axis 1: (-0.66, -0.25, -0.71) + Axis 2: (0.30, -0.95, 0.06) + Axis 3: (-0.69, -0.17, 0.70) Rotation applied: x=156.0°, y=-32.1°, z=6.2°. diff --git a/700K/text/rot_24.txt b/700K/text/rot_24.txt index 7d63900211d58f717f8a18ad85d3712ed6d9370d..39fcc828e47482539570c104d4c5693f1ddbcd38 100644 --- a/700K/text/rot_24.txt +++ b/700K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (59.16, 12.31, -67.66) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (33.49, 10.96, -32.80) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, 0.73, 0.55) - Axis 2: (0.02, 0.60, -0.80) - Axis 3: (0.91, -0.35, -0.23) + Axis 1: (-0.78, 0.59, -0.20) + Axis 2: (-0.28, -0.05, 0.96) + Axis 3: (0.56, 0.80, 0.21) Rotation applied: x=-107.9°, y=-2.6°, z=-22.1°. diff --git a/700K/text/rot_25.txt b/700K/text/rot_25.txt index 5e7b6c23e84108fa252e2fbf9869f746c4d018b3..a8d397086d9a6fad287c5b3a66bce850b99daddb 100644 --- a/700K/text/rot_25.txt +++ b/700K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (74.74, 51.40, 1.05) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (38.66, 28.23, -5.08) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.22, -0.96) - Axis 2: (0.96, -0.16, -0.23) - Axis 3: (-0.21, -0.96, -0.18) + Axis 1: (-0.29, 0.92, 0.27) + Axis 2: (0.94, 0.22, 0.25) + Axis 3: (-0.17, -0.33, 0.93) Rotation applied: x=139.2°, y=-5.9°, z=93.2°. diff --git a/700K/text/rot_26.txt b/700K/text/rot_26.txt index d593864bc2d18e9a4083c1b43e67c43fd271a95b..95ab52b8d7962810552175d41de5f819b7cd8c57 100644 --- a/700K/text/rot_26.txt +++ b/700K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-48.11, -39.36, 66.07) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-20.46, -21.86, 37.70) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.12, -0.50) - Axis 2: (-0.25, -0.94, 0.21) - Axis 3: (-0.45, 0.31, 0.84) + Axis 1: (0.26, -0.73, -0.63) + Axis 2: (-0.73, -0.58, 0.37) + Axis 3: (0.64, -0.36, 0.68) Rotation applied: x=-5.0°, y=-55.8°, z=116.6°. diff --git a/700K/text/rot_27.txt b/700K/text/rot_27.txt index 1e9eea48c4634289f290099430f2407e07632126..8e46bc87f932bc9defa698127205c02d641b9326 100644 --- a/700K/text/rot_27.txt +++ b/700K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-25.23, -8.53, 86.72) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-7.84, -5.81, 47.14) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.16, -0.22) - Axis 2: (0.26, 0.77, -0.58) - Axis 3: (-0.08, 0.61, 0.79) + Axis 1: (0.06, 0.91, 0.40) + Axis 2: (0.60, 0.29, -0.74) + Axis 3: (0.79, -0.29, 0.53) Rotation applied: x=28.7°, y=-40.6°, z=81.0°. diff --git a/700K/text/rot_28.txt b/700K/text/rot_28.txt index 66abc4bb6ac6f0ccc68a44f784c915e46cca88dd..1e9548d95d7b87c7e8ebc989f11d2382c620a535 100644 --- a/700K/text/rot_28.txt +++ b/700K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-29.55, -47.26, -71.57) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-10.44, -24.17, -40.30) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.09, 0.39) - Axis 2: (-0.40, 0.25, -0.88) - Axis 3: (0.01, 0.96, 0.27) + Axis 1: (-0.19, 0.96, -0.20) + Axis 2: (-0.67, -0.27, -0.69) + Axis 3: (0.72, -0.01, -0.69) Rotation applied: x=-163.5°, y=5.7°, z=-78.0°. diff --git a/700K/text/rot_29.txt b/700K/text/rot_29.txt index 8d8704c05af7988053f9d082befe860369ec5259..be27fcbd205d9245ab4974bf6871fcfc93fccec2 100644 --- a/700K/text/rot_29.txt +++ b/700K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-82.76, -17.36, 32.84) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-44.39, -3.50, 18.29) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.99, -0.10) - Axis 2: (-0.37, -0.14, 0.92) - Axis 3: (0.92, 0.08, 0.38) + Axis 1: (-0.62, 0.00, -0.78) + Axis 2: (-0.67, -0.51, 0.53) + Axis 3: (0.40, -0.86, -0.32) Rotation applied: x=26.4°, y=34.9°, z=173.5°. diff --git a/700K/text/rot_3.txt b/700K/text/rot_3.txt index c5c7c0931c014a9ca0812f6512fe063cab5f52c7..ac5743df4177d4f0667f27d3ba47058506eeb3c0 100644 --- a/700K/text/rot_3.txt +++ b/700K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (15.16, 83.55, 31.93) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (13.44, 42.54, 18.08) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.27, -0.14) - Axis 2: (-0.02, 0.41, 0.91) - Axis 3: (0.31, 0.87, -0.39) + Axis 1: (0.28, 0.55, -0.78) + Axis 2: (0.23, -0.83, -0.51) + Axis 3: (0.93, 0.04, 0.36) Rotation applied: x=23.0°, y=34.6°, z=58.4°. diff --git a/700K/text/rot_30.txt b/700K/text/rot_30.txt index 3d64f7ce52b035ac422a47f77fed41f0c078d738..1aa2650186244cbe623cbc5a38ef69e6b24ec28d 100644 --- a/700K/text/rot_30.txt +++ b/700K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-89.86, 12.16, -2.43) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-46.86, 10.72, 2.56) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.78, 0.61) - Axis 2: (0.76, 0.32, -0.57) - Axis 3: (-0.64, 0.54, -0.55) + Axis 1: (-0.18, 0.63, -0.76) + Axis 2: (0.95, 0.30, 0.02) + Axis 3: (-0.24, 0.72, 0.65) Rotation applied: x=-20.4°, y=35.5°, z=120.4°. diff --git a/700K/text/rot_31.txt b/700K/text/rot_31.txt index 05d6acae12121cd29933b7508f6ab4cc0b60bba8..0a5afb5d82734d01e27fd1e17ce59845b0c22417 100644 --- a/700K/text/rot_31.txt +++ b/700K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-12.81, -48.25, 75.74) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-6.77, -20.54, 43.01) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 0.87, 0.49) - Axis 2: (-0.61, 0.36, -0.71) - Axis 3: (0.79, 0.34, -0.51) + Axis 1: (-0.99, -0.12, 0.10) + Axis 2: (-0.15, 0.77, -0.62) + Axis 3: (-0.00, 0.63, 0.78) Rotation applied: x=10.0°, y=-22.7°, z=-172.2°. diff --git a/700K/text/rot_32.txt b/700K/text/rot_32.txt index 6af72866b384afcd780096a790ce7a3cad97fd32..94d8912653b4da1a8f59e5b338c9bcd303276fa1 100644 --- a/700K/text/rot_32.txt +++ b/700K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (40.08, 25.70, -77.22) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (24.97, 9.25, -40.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.79, -0.10) - Axis 2: (0.79, 0.58, -0.22) - Axis 3: (0.11, 0.21, 0.97) + Axis 1: (0.48, 0.47, 0.74) + Axis 2: (0.36, 0.66, -0.66) + Axis 3: (0.80, -0.58, -0.15) Rotation applied: x=-114.7°, y=60.3°, z=-115.5°. diff --git a/700K/text/rot_33.txt b/700K/text/rot_33.txt index 2e81c7d6b98e03dc207aafc9336d9c6ffa6c7c2c..b6efdda008065f3aa5bdade0cb9cdf8c372e82b6 100644 --- a/700K/text/rot_33.txt +++ b/700K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (75.55, 35.28, 35.73) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (39.48, 23.02, 15.12) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.78, 0.61) - Axis 2: (0.97, -0.04, -0.24) - Axis 3: (0.21, 0.62, 0.75) + Axis 1: (-0.29, 0.56, 0.77) + Axis 2: (0.93, -0.03, 0.37) + Axis 3: (-0.24, -0.82, 0.51) Rotation applied: x=133.4°, y=-44.2°, z=93.3°. diff --git a/700K/text/rot_34.txt b/700K/text/rot_34.txt index f1313cb1e5a43a0e38a5079f280fe9dd5d941af4..af5e2562907d8be35e36194529b684baae94253a 100644 --- a/700K/text/rot_34.txt +++ b/700K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-25.13, -72.95, -47.70) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-8.09, -38.48, -27.78) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.01, 0.39) - Axis 2: (-0.39, -0.14, -0.91) - Axis 3: (-0.04, 0.99, -0.13) + Axis 1: (-0.23, 0.80, -0.56) + Axis 2: (-0.64, -0.56, -0.53) + Axis 3: (0.74, -0.23, -0.63) Rotation applied: x=-168.0°, y=-16.8°, z=-74.4°. diff --git a/700K/text/rot_35.txt b/700K/text/rot_35.txt index bf544f4a4e34c635396c22b1582d570368674876..6b915ffcf11aa7697a6782e844ca94913b57b77f 100644 --- a/700K/text/rot_35.txt +++ b/700K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-62.64, 55.19, -35.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-31.26, 33.33, -15.16) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.73, -0.58) - Axis 2: (-0.93, 0.26, 0.27) - Axis 3: (0.04, -0.64, 0.77) + Axis 1: (-0.42, -0.43, 0.80) + Axis 2: (-0.91, 0.23, -0.35) + Axis 3: (0.04, 0.87, 0.49) Rotation applied: x=-45.1°, y=46.5°, z=70.4°. diff --git a/700K/text/rot_36.txt b/700K/text/rot_36.txt index 1922d2d5a85b0422db5efca1fc9e560122510016..9ea7b34667a9f67e2abd3973d28fd80f2b630400 100644 --- a/700K/text/rot_36.txt +++ b/700K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-0.08, 46.34, 77.98) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (5.74, 24.71, 40.92) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.08, 0.10) - Axis 2: (-0.12, 0.25, -0.96) - Axis 3: (-0.06, 0.96, 0.26) + Axis 1: (0.10, -0.96, 0.24) + Axis 2: (-0.30, 0.20, 0.93) + Axis 3: (0.95, 0.17, 0.27) Rotation applied: x=44.5°, y=-0.5°, z=86.9°. diff --git a/700K/text/rot_37.txt b/700K/text/rot_37.txt index 1a949f2407337d6f551d1dcdc681d6314e1e82c8..d45fface4a9a85ffb6f40e24eccbb439193591e1 100644 --- a/700K/text/rot_37.txt +++ b/700K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (8.68, -31.45, -84.64) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-0.82, -14.83, -45.79) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.37, -0.19) - Axis 2: (0.25, 0.85, 0.45) - Axis 3: (0.33, 0.37, -0.87) + Axis 1: (0.41, 0.74, -0.54) + Axis 2: (0.28, -0.66, -0.70) + Axis 3: (0.87, -0.13, 0.48) Rotation applied: x=-148.6°, y=49.0°, z=67.4°. diff --git a/700K/text/rot_38.txt b/700K/text/rot_38.txt index a5dd5cfbc07dbd0b9bbeaba6962891bcfa60bb24..ed3beabe7dbfccb9359dd54767a14edad0f7b88d 100644 --- a/700K/text/rot_38.txt +++ b/700K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (36.44, -70.62, 43.75) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (13.93, -39.54, 23.67) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.40, 0.03) - Axis 2: (0.13, -0.23, 0.96) - Axis 3: (-0.38, 0.89, 0.26) + Axis 1: (-0.26, 0.66, 0.70) + Axis 2: (-0.62, 0.44, -0.65) + Axis 3: (0.74, 0.61, -0.29) Rotation applied: x=32.5°, y=28.5°, z=-76.3°. diff --git a/700K/text/rot_39.txt b/700K/text/rot_39.txt index 12c5cac4128eef1f75abebd653266d7be75227f6..1e717edddb327a116568b0ad19310b82fcc391b6 100644 --- a/700K/text/rot_39.txt +++ b/700K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (75.42, -14.68, -48.23) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (37.40, -4.94, -29.91) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.54, 0.73) - Axis 2: (-0.28, 0.69, 0.67) - Axis 3: (0.87, 0.48, -0.14) + Axis 1: (-0.62, -0.76, -0.21) + Axis 2: (-0.77, 0.54, 0.33) + Axis 3: (0.14, -0.37, 0.92) Rotation applied: x=171.9°, y=4.1°, z=44.3°. diff --git a/700K/text/rot_4.txt b/700K/text/rot_4.txt index f25c5715d13ceb7a714ed8734bcf6d701c95dfb2..05aca3143813729b5044f2d77125afc0bd321d23 100644 --- a/700K/text/rot_4.txt +++ b/700K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (84.04, -31.00, -14.32) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (46.26, -12.93, -3.30) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, 0.55, 0.78) - Axis 2: (0.78, 0.33, -0.53) - Axis 3: (0.55, -0.76, 0.34) + Axis 1: (0.09, -0.83, 0.55) + Axis 2: (-0.78, 0.29, 0.56) + Axis 3: (0.62, 0.48, 0.61) Rotation applied: x=-82.4°, y=-33.8°, z=-62.7°. diff --git a/700K/text/rot_40.txt b/700K/text/rot_40.txt index b72a23bc371b57d6e39a2530a9770f9fefee8da0..a17f0a7e84df47046da51dc5b4688dad2104879f 100644 --- a/700K/text/rot_40.txt +++ b/700K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (59.99, -14.95, 66.38) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (29.44, -3.40, 37.94) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.74, 0.51) - Axis 2: (0.90, 0.38, 0.23) - Axis 3: (0.03, -0.56, 0.83) + Axis 1: (-0.42, -0.67, 0.61) + Axis 2: (-0.90, 0.22, -0.37) + Axis 3: (-0.12, 0.71, 0.70) Rotation applied: x=-5.0°, y=-54.5°, z=-115.2°. diff --git a/700K/text/rot_41.txt b/700K/text/rot_41.txt index 8b39ecfaeb46c12a5144ebd390f37227880a185f..6438de38ee3e28f963f74faa914a5211e4648f71 100644 --- a/700K/text/rot_41.txt +++ b/700K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-54.87, 45.50, 56.11) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-29.39, 28.21, 25.65) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.68, -0.72) - Axis 2: (-0.14, -0.73, -0.67) - Axis 3: (0.98, -0.03, -0.17) + Axis 1: (-0.93, -0.33, -0.18) + Axis 2: (-0.30, 0.35, 0.89) + Axis 3: (0.23, -0.87, 0.43) Rotation applied: x=85.1°, y=5.2°, z=-176.9°. diff --git a/700K/text/rot_42.txt b/700K/text/rot_42.txt index 659d14f48fb3fe13ab6abddb342301fa22497fdf..acbafd17260b7fd08abbf9093f79f9f7d9299227 100644 --- a/700K/text/rot_42.txt +++ b/700K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-88.31, -4.92, 20.15) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-45.70, 0.97, 15.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, 0.67, 0.73) - Axis 2: (0.54, 0.55, -0.63) - Axis 3: (0.82, -0.50, 0.26) + Axis 1: (-0.45, 0.71, -0.54) + Axis 2: (0.88, 0.47, -0.12) + Axis 3: (-0.16, 0.53, 0.83) Rotation applied: x=-15.7°, y=17.8°, z=132.3°. diff --git a/700K/text/rot_43.txt b/700K/text/rot_43.txt index 0f8dd10b9f3663ca9e9167d5c5c7d59ef4c6951b..e2ac61f819d151446e0337a9c7de2067bf868553 100644 --- a/700K/text/rot_43.txt +++ b/700K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (89.75, -13.11, 1.45) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (47.99, -2.44, -2.85) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.81, 0.57) - Axis 2: (-0.64, 0.49, 0.59) - Axis 3: (0.76, 0.32, 0.57) + Axis 1: (-0.35, -0.52, -0.78) + Axis 2: (-0.84, 0.55, 0.01) + Axis 3: (-0.43, -0.66, 0.62) Rotation applied: x=162.5°, y=-37.3°, z=41.9°. diff --git a/700K/text/rot_44.txt b/700K/text/rot_44.txt index c45b9d0fda9712a616546e8a4d1d36583f0dd780..d771e7a226735fe83f4285da85c4d4ca989b1f63 100644 --- a/700K/text/rot_44.txt +++ b/700K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-21.65, -5.15, -87.94) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-16.03, -5.93, -45.00) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.50, 0.27) - Axis 2: (-0.17, 0.67, 0.72) - Axis 3: (-0.54, 0.55, -0.64) + Axis 1: (-0.56, 0.80, -0.20) + Axis 2: (-0.19, 0.11, 0.98) + Axis 3: (0.81, 0.58, 0.09) Rotation applied: x=-119.8°, y=23.9°, z=137.6°. diff --git a/700K/text/rot_45.txt b/700K/text/rot_45.txt index 86f17445dafcca3ff5bc2e419bdb58c279f2e5ac..01eb7342174b592ab145308ff12277ac1e272803 100644 --- a/700K/text/rot_45.txt +++ b/700K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (26.24, -86.44, 8.26) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (15.68, -45.50, -1.14) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.07, 0.93) - Axis 2: (0.42, 0.88, 0.23) - Axis 3: (0.83, -0.47, 0.29) + Axis 1: (-0.93, -0.02, -0.36) + Axis 2: (-0.09, -0.95, 0.30) + Axis 3: (-0.35, 0.31, 0.88) Rotation applied: x=137.6°, y=-12.1°, z=-14.0°. diff --git a/700K/text/rot_46.txt b/700K/text/rot_46.txt index a8caa3894247a071006d71ca73c5b2de41c07e0b..7e0d43c8ff56a46e2fea83daa920e5f59131afc8 100644 --- a/700K/text/rot_46.txt +++ b/700K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-12.95, -69.85, -56.41) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-12.53, -36.51, -28.77) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.12, 0.14) - Axis 2: (-0.10, -0.99, 0.13) - Axis 3: (0.15, 0.11, 0.98) + Axis 1: (0.09, -0.39, 0.92) + Axis 2: (-0.21, 0.89, 0.40) + Axis 3: (0.97, 0.23, 0.00) Rotation applied: x=-73.6°, y=72.8°, z=150.4°. diff --git a/700K/text/rot_47.txt b/700K/text/rot_47.txt index 69cc3c5adeab4eeed78e583e0d3e718bc738169f..66b7e79369488826013145cedeab4254df5b70fe 100644 --- a/700K/text/rot_47.txt +++ b/700K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (66.57, -38.27, -48.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (31.16, -23.24, -28.40) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.47, -0.53) - Axis 2: (0.51, -0.86, 0.07) - Axis 3: (-0.49, -0.22, 0.84) + Axis 1: (0.17, 0.61, -0.77) + Axis 2: (0.90, -0.42, -0.13) + Axis 3: (-0.41, -0.67, -0.62) Rotation applied: x=146.5°, y=64.4°, z=54.1°. diff --git a/700K/text/rot_48.txt b/700K/text/rot_48.txt index 4a54605e8919fc2732584c652479969814a4a71d..bc9deede80001ed1672761ba879e198eee761a52 100644 --- a/700K/text/rot_48.txt +++ b/700K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-83.39, 0.79, -35.69) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-41.68, 1.41, -24.05) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.11, 0.90) - Axis 2: (-0.65, 0.72, -0.23) - Axis 3: (0.62, 0.68, 0.38) + Axis 1: (-0.22, -0.95, -0.22) + Axis 2: (-0.97, 0.23, -0.02) + Axis 3: (-0.08, -0.21, 0.97) Rotation applied: x=149.0°, y=25.8°, z=-115.3°. diff --git a/700K/text/rot_49.txt b/700K/text/rot_49.txt index 6d0b3ed79ddbc3ec10c5a083a2286ef5f55103f6..be8c3ac4674d8dd2894f9e1ac984e6457a8b9119 100644 --- a/700K/text/rot_49.txt +++ b/700K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (48.83, 13.32, -75.28) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (27.07, 1.38, -39.78) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.99, 0.02) - Axis 2: (0.97, 0.16, -0.18) - Axis 3: (-0.18, -0.01, -0.98) + Axis 1: (-0.64, -0.09, -0.77) + Axis 2: (-0.64, -0.49, 0.59) + Axis 3: (0.43, -0.87, -0.26) Rotation applied: x=-127.3°, y=64.9°, z=-155.1°. diff --git a/700K/text/rot_5.txt b/700K/text/rot_5.txt index f05408c3a138cc9b50f6834f9e111a04137a3508..9e40d4cf79121c56694a61e9ba8b98f679f9daae 100644 --- a/700K/text/rot_5.txt +++ b/700K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (41.02, -80.50, -8.10) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (20.14, -42.60, -9.87) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, -0.03, 0.98) - Axis 2: (0.31, 0.95, -0.04) - Axis 3: (0.92, -0.32, -0.22) + Axis 1: (-0.96, -0.19, 0.21) + Axis 2: (-0.25, 0.92, -0.29) + Axis 3: (0.14, 0.33, 0.93) Rotation applied: x=129.8°, y=20.5°, z=-4.5°. diff --git a/700K/text/rot_50.txt b/700K/text/rot_50.txt index fff0bdb5abf8cf6d03abbc5bb1dd27a5ee344b78..eaef159874a6034c7a4536380f096ab96155059f 100644 --- a/700K/text/rot_50.txt +++ b/700K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-2.24, 74.49, -51.72) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (1.43, 36.35, -31.53) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.55, 0.74) - Axis 2: (0.65, 0.73, -0.20) - Axis 3: (0.65, -0.40, 0.65) + Axis 1: (-0.88, -0.01, -0.47) + Axis 2: (-0.09, -0.98, 0.18) + Axis 3: (-0.46, 0.20, 0.86) Rotation applied: x=156.8°, y=42.5°, z=169.1°. diff --git a/700K/text/rot_51.txt b/700K/text/rot_51.txt index 13158f9050bbb4b5c0b4504a5b83bd3e1c492c29..45a71b17aa010410bd6ef6eeaddc14fe9919be06 100644 --- a/700K/text/rot_51.txt +++ b/700K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-42.67, -61.16, -51.64) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-19.51, -36.47, -24.63) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, -0.71, 0.51) - Axis 2: (-0.22, 0.47, 0.86) - Axis 3: (0.85, 0.53, -0.07) + Axis 1: (-0.85, -0.23, 0.48) + Axis 2: (-0.39, -0.36, -0.85) + Axis 3: (-0.37, 0.90, -0.21) Rotation applied: x=-111.2°, y=-19.7°, z=-148.2°. diff --git a/700K/text/rot_52.txt b/700K/text/rot_52.txt index 7d13ac097582189bf3117cd7f2da1687c0605adb..b1b672088accbc6c3d7c85d5435c3c810d65777c 100644 --- a/700K/text/rot_52.txt +++ b/700K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-44.51, 15.67, 77.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-21.30, 13.63, 40.96) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.94, 0.04) - Axis 2: (0.25, -0.05, 0.97) - Axis 3: (0.91, -0.34, -0.25) + Axis 1: (-0.91, 0.32, -0.26) + Axis 2: (0.34, 0.23, -0.91) + Axis 3: (0.23, 0.92, 0.32) Rotation applied: x=41.4°, y=-0.2°, z=152.3°. diff --git a/700K/text/rot_53.txt b/700K/text/rot_53.txt index 8a60dbdf3e0e6b251754dd4386c271254befd77a..e65a604c9f537538d57b16f28973ab9a5e34dd29 100644 --- a/700K/text/rot_53.txt +++ b/700K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (83.15, -0.82, -36.24) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (42.10, -4.42, -22.93) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.64, 0.68) - Axis 2: (0.81, -0.58, 0.12) - Axis 3: (-0.47, -0.51, 0.72) + Axis 1: (-0.02, -0.73, 0.69) + Axis 2: (-1.00, -0.00, -0.03) + Axis 3: (-0.02, 0.69, 0.72) Rotation applied: x=133.9°, y=54.4°, z=68.2°. diff --git a/700K/text/rot_54.txt b/700K/text/rot_54.txt index 394709ea1c5fcb7d47dc55315d833cdb3be7aea6..ebaec75092c0d6c63479fd4fae3ccc2f86c134cc 100644 --- a/700K/text/rot_54.txt +++ b/700K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-86.77, 24.20, 10.65) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-45.16, 16.62, 1.34) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.61, 0.78) - Axis 2: (-0.46, 0.73, 0.50) - Axis 3: (0.88, 0.30, 0.37) + Axis 1: (-0.54, -0.62, -0.57) + Axis 2: (-0.82, 0.23, 0.53) + Axis 3: (0.20, -0.75, 0.63) Rotation applied: x=99.6°, y=35.4°, z=-152.0°. diff --git a/700K/text/rot_55.txt b/700K/text/rot_55.txt index 6f44e13ee2599212e5e9be3015c1e18529e24d17..d23606debf38338b61481ff36be60ec79eb24734 100644 --- a/700K/text/rot_55.txt +++ b/700K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-90.24, 9.02, -2.18) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-47.35, 7.85, 3.74) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.58, 0.81) - Axis 2: (0.76, 0.49, -0.43) - Axis 3: (-0.65, 0.65, -0.40) + Axis 1: (-0.19, 0.81, -0.56) + Axis 2: (0.94, 0.32, 0.14) + Axis 3: (-0.29, 0.50, 0.82) Rotation applied: x=-30.9°, y=22.3°, z=117.7°. diff --git a/700K/text/rot_56.txt b/700K/text/rot_56.txt index a2829ca2074e5ae74b4d941fadf7e8b33033cee1..318582703afd179976237dba311bebc5d8552c49 100644 --- a/700K/text/rot_56.txt +++ b/700K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (87.80, 7.84, 21.41) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (46.63, 8.90, 8.01) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.85, 0.52) - Axis 2: (0.85, -0.28, -0.44) - Axis 3: (0.52, 0.44, 0.73) + Axis 1: (0.04, 0.52, 0.85) + Axis 2: (0.92, -0.34, 0.17) + Axis 3: (0.38, 0.78, -0.50) Rotation applied: x=150.9°, y=-47.3°, z=63.5°. diff --git a/700K/text/rot_57.txt b/700K/text/rot_57.txt index fb07cfcb0f85ac89a10b59335f540aa1b2c9aa10..34d3aff6be1922ed9db359e76d66cc83fa65b713 100644 --- a/700K/text/rot_57.txt +++ b/700K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-41.80, 79.38, -13.45) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-26.87, 39.66, -4.76) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.39, 0.46) - Axis 2: (-0.59, 0.36, -0.72) - Axis 3: (-0.11, 0.85, 0.52) + Axis 1: (-0.19, -0.56, -0.81) + Axis 2: (0.24, -0.82, 0.52) + Axis 3: (0.95, 0.09, -0.29) Rotation applied: x=-108.5°, y=-47.1°, z=96.3°. diff --git a/700K/text/rot_58.txt b/700K/text/rot_58.txt index 91f425e74e9689c35022afc28a3094bf327a9150..109fe7ce0f0c3296161be8e42d64c084bfcceb24 100644 --- a/700K/text/rot_58.txt +++ b/700K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (70.45, -54.51, -17.17) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (40.52, -25.34, -5.80) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.57, -0.62) - Axis 2: (-0.75, -0.02, 0.67) - Axis 3: (0.39, -0.82, 0.42) + Axis 1: (-0.03, -0.72, 0.69) + Axis 2: (-0.58, 0.57, 0.58) + Axis 3: (0.81, 0.39, 0.43) Rotation applied: x=-96.7°, y=-40.1°, z=-69.3°. diff --git a/700K/text/rot_6.txt b/700K/text/rot_6.txt index de6818a3f26729ffde66055eace38c8f2d5e042c..21b0c017877f8eacf59037ea245573ebc8dbbdb4 100644 --- a/700K/text/rot_6.txt +++ b/700K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (23.56, -56.67, 66.80) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (8.83, -27.08, 38.81) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.46, 0.58) - Axis 2: (0.67, 0.04, 0.75) - Axis 3: (-0.32, -0.88, 0.34) + Axis 1: (-0.61, -0.79, -0.07) + Axis 2: (-0.64, 0.54, -0.54) + Axis 3: (-0.47, 0.29, 0.84) Rotation applied: x=4.5°, y=-13.0°, z=-125.1°. diff --git a/700K/text/rot_7.txt b/700K/text/rot_7.txt index 6d9964ce49755bd6e3969ca450228b99a521a976..3b68bd114169240a21abd982e677bbbdaa8c9e98 100644 --- a/700K/text/rot_7.txt +++ b/700K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-17.11, 31.44, -83.35) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-11.20, 21.42, -41.63) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.85, 0.43) - Axis 2: (0.81, -0.00, 0.59) - Axis 3: (-0.50, -0.53, 0.68) + Axis 1: (-0.83, -0.46, 0.30) + Axis 2: (0.31, 0.07, 0.95) + Axis 3: (-0.46, 0.88, 0.08) Rotation applied: x=-107.3°, y=27.3°, z=44.6°. diff --git a/700K/text/rot_8.txt b/700K/text/rot_8.txt index ee2e408fdfb82fbd10a30c3440c6b599148b5e65..e6a42ec7b323161ae138ac41e1f4162cbb89e7f1 100644 --- a/700K/text/rot_8.txt +++ b/700K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-49.11, -68.71, 33.12) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-26.44, -38.37, 12.11) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.38, 0.93) - Axis 2: (0.98, 0.17, -0.09) - Axis 3: (-0.20, 0.91, -0.37) + Axis 1: (-0.65, 0.71, -0.27) + Axis 2: (0.70, 0.42, -0.59) + Axis 3: (0.30, 0.57, 0.76) Rotation applied: x=118.3°, y=-11.7°, z=-64.7°. diff --git a/700K/text/rot_9.txt b/700K/text/rot_9.txt index 2e2f17c979db2804e4237a990421349648868ee9..1cb9cce452a4fe637b9bf1d544fae6b03c897d4b 100644 --- a/700K/text/rot_9.txt +++ b/700K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.7 Å in x, 17.9 Å in y, and 18.3 Å in z, enclosing a volume of 5801.3 ų. -Its center of mass is located at (-56.83, -65.51, -26.59) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.2 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1011.6 Ų, leading to a sphericity of 1.543. -Asphericity β = 1.413, acylindricity γ = 0.932; axis ratios (long:mid:short) ≈ 1.05:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.26. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.3° to 179.1°. +The nanoparticle spans about 17.6 Å in x, 17.7 Å in y, and 17.9 Å in z, enclosing a volume of 5551.1 ų. +Its center of mass is located at (-25.80, -38.46, -13.13) Å. +The radius of gyration is 7.19 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 967.0 Ų, leading to a sphericity of 1.568. +Asphericity β = 1.705, acylindricity γ = 0.552; axis ratios (long:mid:short) ≈ 1.06:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.2° (std 30.7°), spanning 21.7° to 179.2°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.72, -0.66, 0.22) - Axis 2: (0.16, 0.47, 0.87) - Axis 3: (-0.68, -0.59, 0.45) + Axis 1: (-0.51, -0.28, 0.81) + Axis 2: (-0.71, -0.41, -0.58) + Axis 3: (-0.49, 0.87, -0.01) Rotation applied: x=-130.8°, y=-41.7°, z=-133.4°. diff --git a/750K/text/rot_0.txt b/750K/text/rot_0.txt index cef928ea8724dae55a29fbcd1111106e3a44f285..00f9bae462080222e1b24e080ee77d8079573d44 100644 --- a/750K/text/rot_0.txt +++ b/750K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (25.37, 25.38, 32.09) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.77, 0.62) - Axis 2: (-0.23, 0.58, 0.78) - Axis 3: (0.96, 0.25, 0.10) + Axis 1: (-0.96, 0.04, 0.28) + Axis 2: (0.17, 0.86, 0.47) + Axis 3: (-0.22, 0.50, -0.84) Rotation applied: x=0°, y=0°, z=0°. diff --git a/750K/text/rot_1.txt b/750K/text/rot_1.txt index 3ccbc294d61fd64e8e92e4ad868d8641e065757a..1432369887756870129e7a69b6e76af681599435 100644 --- a/750K/text/rot_1.txt +++ b/750K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (29.75, 37.29, -77.16) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (20.66, 16.74, -40.13) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.57, -0.09) - Axis 2: (0.57, 0.79, -0.22) - Axis 3: (0.05, 0.23, 0.97) + Axis 1: (0.32, 0.57, 0.76) + Axis 2: (0.17, 0.76, -0.63) + Axis 3: (0.93, -0.33, -0.15) Rotation applied: x=-115.6°, y=60.6°, z=-98.4°. diff --git a/750K/text/rot_10.txt b/750K/text/rot_10.txt index 07450290c373d3c2b2e984c6cfcd6e82fce9b6cb..70580fe963a744aaead2ef06906c57add91cf7d9 100644 --- a/750K/text/rot_10.txt +++ b/750K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-70.73, 27.78, 49.55) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-38.22, 18.92, 22.34) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, -0.69, 0.71) - Axis 2: (-0.13, 0.70, 0.71) - Axis 3: (0.98, 0.21, -0.03) + Axis 1: (-0.81, -0.51, -0.29) + Axis 2: (-0.47, 0.25, 0.85) + Axis 3: (0.36, -0.82, 0.44) Rotation applied: x=83.2°, y=13.4°, z=-163.8°. diff --git a/750K/text/rot_11.txt b/750K/text/rot_11.txt index 749009244f24ef45976dd77eeac40a63fa85e25b..832d68d9efdcba1833189f96d5070216a610d8e5 100644 --- a/750K/text/rot_11.txt +++ b/750K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-34.36, 54.41, 63.94) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-19.57, 32.51, 29.62) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.61, -0.74) - Axis 2: (-0.35, -0.79, -0.51) - Axis 3: (0.89, -0.11, -0.44) + Axis 1: (-0.95, -0.27, 0.16) + Axis 2: (0.01, 0.49, 0.87) + Axis 3: (-0.32, 0.83, -0.46) Rotation applied: x=90.9°, y=-12.0°, z=179.9°. diff --git a/750K/text/rot_12.txt b/750K/text/rot_12.txt index 70e76a8475101f9042ed101b0e94fd6c714f7627..711acbfca2b6441230df36e69c10cf6e0125eb4f 100644 --- a/750K/text/rot_12.txt +++ b/750K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-35.30, -78.95, -27.38) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-14.95, -44.43, -10.94) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.60, -0.45, 0.66) - Axis 2: (-0.25, 0.68, 0.69) - Axis 3: (0.76, 0.58, -0.30) + Axis 1: (-0.79, -0.20, 0.57) + Axis 2: (0.33, 0.66, 0.68) + Axis 3: (-0.51, 0.73, -0.46) Rotation applied: x=-96.7°, y=-32.3°, z=-146.7°. diff --git a/750K/text/rot_13.txt b/750K/text/rot_13.txt index 7ad7109448456ceadf7d0625a291ecf263bbea66..9d4421e18198b6effefafe26aed2a32e22cfeeee 100644 --- a/750K/text/rot_13.txt +++ b/750K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-10.38, -89.98, 5.01) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-0.47, -48.14, -0.18) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.08, 0.43) - Axis 2: (0.36, 0.70, 0.62) - Axis 3: (-0.25, 0.71, -0.66) + Axis 1: (0.38, -0.31, 0.87) + Axis 2: (0.51, 0.86, 0.08) + Axis 3: (0.77, -0.41, -0.48) Rotation applied: x=168.5°, y=-45.9°, z=-50.1°. diff --git a/750K/text/rot_14.txt b/750K/text/rot_14.txt index f317533b1bcdfd0af8a1bad577486dab19e92cc5..a5a0d1b4578b059606a1ce3db8ae85d2a920adb6 100644 --- a/750K/text/rot_14.txt +++ b/750K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-77.03, -38.21, 28.91) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-39.74, -17.86, 20.49) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, 0.46, 0.87) - Axis 2: (0.22, 0.84, -0.49) - Axis 3: (0.96, -0.27, -0.02) + Axis 1: (-0.75, 0.62, -0.21) + Axis 2: (0.65, 0.75, -0.11) + Axis 3: (-0.09, 0.22, 0.97) Rotation applied: x=-22.8°, y=-1.6°, z=148.9°. diff --git a/750K/text/rot_15.txt b/750K/text/rot_15.txt index 2fd16d3ee0dbe16f6a3655101a629cb5bac61fbd..c1f79868e4b6634cac4b870a2942e92b305b0186 100644 --- a/750K/text/rot_15.txt +++ b/750K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-7.71, -20.57, -88.01) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-1.06, -15.71, -45.49) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, -0.86, 0.21) - Axis 2: (-0.58, -0.12, 0.80) - Axis 3: (0.66, 0.49, 0.56) + Axis 1: (-0.86, -0.49, -0.13) + Axis 2: (-0.04, -0.20, 0.98) + Axis 3: (-0.50, 0.85, 0.15) Rotation applied: x=-125.9°, y=19.1°, z=-138.9°. diff --git a/750K/text/rot_16.txt b/750K/text/rot_16.txt index d7acf7a93e3dd0dc4a283294d74299288c23f701..27738200c1e884d5c9da5e58ad636fee4ecba50a 100644 --- a/750K/text/rot_16.txt +++ b/750K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (72.03, -20.58, 51.16) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (34.79, -14.75, 29.83) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.71, 0.43) - Axis 2: (0.32, 0.29, 0.90) - Axis 3: (0.76, -0.65, -0.07) + Axis 1: (-0.53, 0.70, 0.48) + Axis 2: (0.79, 0.21, 0.57) + Axis 3: (-0.30, -0.68, 0.67) Rotation applied: x=10.4°, y=12.5°, z=-53.4°. diff --git a/750K/text/rot_17.txt b/750K/text/rot_17.txt index cb68542035e52debb11c2a9c1abf851c6febc5a0..9f29dfb9214cfdc218b84d45c6b22550992cea2e 100644 --- a/750K/text/rot_17.txt +++ b/750K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (33.35, -84.25, -4.40) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (14.58, -45.31, -7.19) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, 0.10, 0.87) - Axis 2: (0.33, 0.90, -0.28) - Axis 3: (0.81, -0.43, -0.40) + Axis 1: (-0.88, -0.04, 0.48) + Axis 2: (0.24, -0.90, 0.37) + Axis 3: (0.41, 0.44, 0.80) Rotation applied: x=115.9°, y=34.7°, z=-15.1°. diff --git a/750K/text/rot_18.txt b/750K/text/rot_18.txt index a1e408c6e959a6cdd523422afdd6a60dfefe6eec..dd094c1e63e842e65812dd0010f9f2c34df8e692 100644 --- a/750K/text/rot_18.txt +++ b/750K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (66.15, -12.14, 60.87) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (38.58, -3.68, 28.56) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.53, 0.61) - Axis 2: (-0.73, 0.68, -0.12) - Axis 3: (0.35, 0.51, 0.79) + Axis 1: (-0.03, 0.76, 0.65) + Axis 2: (-0.54, 0.53, -0.65) + Axis 3: (0.84, 0.37, -0.40) Rotation applied: x=105.5°, y=-40.4°, z=71.1°. diff --git a/750K/text/rot_19.txt b/750K/text/rot_19.txt index 348156c0a008980cf5825077ac90ec71afcd5475..1c38b0e4e5af937258278efa16ed0038b404c25e 100644 --- a/750K/text/rot_19.txt +++ b/750K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-2.90, -69.89, 57.75) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (2.80, -34.48, 33.48) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.47, -0.53) - Axis 2: (0.51, -0.86, 0.09) - Axis 3: (-0.50, -0.21, 0.84) + Axis 1: (-0.68, 0.21, 0.70) + Axis 2: (-0.04, -0.97, 0.24) + Axis 3: (0.73, 0.14, 0.67) Rotation applied: x=-17.6°, y=-59.6°, z=173.1°. diff --git a/750K/text/rot_2.txt b/750K/text/rot_2.txt index 9b74d366fe09166dcead8f7c82e4f9dde9645109..1bf6abf3c8b35d255e776250aa03dd42afc7dd0b 100644 --- a/750K/text/rot_2.txt +++ b/750K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (84.40, 27.10, -19.25) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (42.81, 19.80, -9.63) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.94, -0.16) - Axis 2: (-0.47, -0.30, 0.83) - Axis 3: (0.83, 0.19, 0.53) + Axis 1: (-0.52, -0.02, -0.85) + Axis 2: (-0.85, 0.00, 0.52) + Axis 3: (0.01, -1.00, 0.02) Rotation applied: x=-136.1°, y=-46.5°, z=20.0°. diff --git a/750K/text/rot_20.txt b/750K/text/rot_20.txt index e7e7dd736c634ae5f2fc3f9f36d844bfacaca26e..8eebe95a4579f6f5ed4bc530ddf4059a2c718d5e 100644 --- a/750K/text/rot_20.txt +++ b/750K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-72.71, 51.87, -15.85) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-36.40, 28.37, -13.72) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.10, 0.94) - Axis 2: (-0.18, 0.98, 0.04) - Axis 3: (0.93, 0.16, 0.35) + Axis 1: (-0.74, -0.59, -0.32) + Axis 2: (-0.67, 0.71, 0.22) + Axis 3: (-0.10, -0.37, 0.92) Rotation applied: x=131.2°, y=28.0°, z=-155.6°. diff --git a/750K/text/rot_21.txt b/750K/text/rot_21.txt index 85e4c1cd85d7d723ebc0ab9cf5e6c75ae849e952..93f0c27a73b065f5006deacd8e05650fb1caf2d3 100644 --- a/750K/text/rot_21.txt +++ b/750K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-30.11, 79.23, 32.33) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-16.71, 43.62, 11.63) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, -0.26, 0.95) - Axis 2: (0.42, 0.89, 0.16) - Axis 3: (0.89, -0.36, -0.28) + Axis 1: (-0.98, -0.09, 0.18) + Axis 2: (0.03, 0.81, 0.59) + Axis 3: (-0.20, 0.58, -0.79) Rotation applied: x=115.6°, y=-6.0°, z=169.6°. diff --git a/750K/text/rot_22.txt b/750K/text/rot_22.txt index 92aac74fc2ccbbceabf1f271630431169f888092..10b64225dafd19018e92160ab5dcb835cd67fc8d 100644 --- a/750K/text/rot_22.txt +++ b/750K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-2.03, -64.62, -63.63) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-3.79, -37.59, -29.84) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.55, -0.64) - Axis 2: (0.57, -0.79, -0.21) - Axis 3: (0.63, 0.26, 0.73) + Axis 1: (-0.82, 0.14, -0.56) + Axis 2: (-0.39, 0.57, 0.72) + Axis 3: (-0.42, -0.81, 0.41) Rotation applied: x=-78.9°, y=34.8°, z=-170.2°. diff --git a/750K/text/rot_23.txt b/750K/text/rot_23.txt index 7d6ea94ac26a069ad00ea58a347db29e25a54856..685a867e22bb307c94f7bb843cd6b0ff94342107 100644 --- a/750K/text/rot_23.txt +++ b/750K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-0.07, 52.11, -74.25) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-0.30, 22.72, -42.44) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.84, 0.53) - Axis 2: (0.70, 0.31, -0.64) - Axis 3: (0.70, -0.45, 0.56) + Axis 1: (-0.95, 0.26, -0.20) + Axis 2: (0.32, 0.75, -0.58) + Axis 3: (0.00, 0.61, 0.79) Rotation applied: x=-173.8°, y=27.4°, z=164.0°. diff --git a/750K/text/rot_24.txt b/750K/text/rot_24.txt index 8baf55fb360d6c57fd3ce4a0ea36a8ce3024a99a..a349ceb7195098cc0ae78bac0667b3f594986137 100644 --- a/750K/text/rot_24.txt +++ b/750K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (49.97, -62.57, 42.63) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (24.93, -36.85, 18.40) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.62, 0.76) - Axis 2: (0.20, 0.73, -0.65) - Axis 3: (0.96, -0.29, -0.03) + Axis 1: (-0.94, -0.08, 0.32) + Axis 2: (-0.32, 0.51, -0.80) + Axis 3: (0.10, 0.86, 0.51) Rotation applied: x=87.6°, y=16.5°, z=-11.8°. diff --git a/750K/text/rot_25.txt b/750K/text/rot_25.txt index b3a16a423dfa2e65f35a11bfb4458e1d073fb372..dccba910760faafa95fb23df706a4aa37c0cb3c9 100644 --- a/750K/text/rot_25.txt +++ b/750K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-37.86, 7.51, 82.09) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-17.58, 9.21, 43.86) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.93, -0.04) - Axis 2: (0.32, -0.16, 0.93) - Axis 3: (0.87, -0.34, -0.35) + Axis 1: (-0.92, 0.37, -0.12) + Axis 2: (-0.24, -0.32, 0.92) + Axis 3: (0.30, 0.87, 0.38) Rotation applied: x=37.4°, y=-7.5°, z=150.5°. diff --git a/750K/text/rot_26.txt b/750K/text/rot_26.txt index da99dd685fed7a8689b5bb8d85302cd00e303917..384732a0286b366e3234a80da82f13ddeedea356 100644 --- a/750K/text/rot_26.txt +++ b/750K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-13.17, 81.77, 37.00) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-12.62, 42.62, 18.48) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.15, -0.13) - Axis 2: (0.09, -0.93, 0.36) - Axis 3: (-0.18, 0.34, 0.92) + Axis 1: (-0.11, -0.12, 0.99) + Axis 2: (0.20, 0.97, 0.14) + Axis 3: (0.97, -0.21, 0.08) Rotation applied: x=156.2°, y=-72.6°, z=161.0°. diff --git a/750K/text/rot_27.txt b/750K/text/rot_27.txt index e080df8e1e8d3e61921401043943f80ab673144f..4aceeedf06a1ab5615d5ae874480028347ab1fe9 100644 --- a/750K/text/rot_27.txt +++ b/750K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-12.80, -66.19, -60.70) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-9.82, -31.24, -35.28) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.68, -0.57) - Axis 2: (0.73, 0.66, 0.18) - Axis 3: (-0.49, 0.34, 0.80) + Axis 1: (-0.78, 0.00, 0.63) + Axis 2: (0.23, 0.93, 0.29) + Axis 3: (-0.58, 0.37, -0.72) Rotation applied: x=166.2°, y=54.1°, z=-7.8°. diff --git a/750K/text/rot_28.txt b/750K/text/rot_28.txt index 17efd515876098a250878c9b6a35b40444c2b0cc..54c4174c1a169d79cccda391131c29436aca31d5 100644 --- a/750K/text/rot_28.txt +++ b/750K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (79.55, -18.80, -39.33) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (43.59, -4.42, -19.95) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, 0.94, 0.21) - Axis 2: (0.36, 0.10, -0.93) - Axis 3: (0.89, -0.33, 0.31) + Axis 1: (-0.62, 0.35, -0.70) + Axis 2: (-0.59, 0.39, 0.71) + Axis 3: (-0.52, -0.85, 0.04) Rotation applied: x=-131.9°, y=-33.1°, z=-14.9°. diff --git a/750K/text/rot_29.txt b/750K/text/rot_29.txt index f7d79f7541e1d01d8d7e0e9a6b09ca46b28001ad..e2cc6d63c13ca9f694723c27262dee28b95fa4e2 100644 --- a/750K/text/rot_29.txt +++ b/750K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (33.03, 45.19, 71.38) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (21.34, 19.65, 38.42) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.70, -0.71, 0.07) - Axis 2: (-0.14, -0.05, 0.99) - Axis 3: (-0.70, -0.70, -0.14) + Axis 1: (-0.68, -0.65, 0.33) + Axis 2: (-0.07, 0.51, 0.86) + Axis 3: (-0.73, 0.56, -0.39) Rotation applied: x=34.1°, y=5.0°, z=36.7°. diff --git a/750K/text/rot_3.txt b/750K/text/rot_3.txt index ea4fda5d60d370880afc62582d6e9e7a1dd8ab8a..36f1bb9763e7ff82c9f1b35226503156a3550940 100644 --- a/750K/text/rot_3.txt +++ b/750K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (32.92, 5.72, 84.34) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (22.07, 0.11, 42.78) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.45, 0.34) - Axis 2: (-0.00, -0.61, 0.79) - Axis 3: (0.56, 0.66, 0.50) + Axis 1: (0.49, 0.87, 0.08) + Axis 2: (0.05, 0.07, -1.00) + Axis 3: (0.87, -0.49, 0.01) Rotation applied: x=61.7°, y=-14.7°, z=47.5°. diff --git a/750K/text/rot_30.txt b/750K/text/rot_30.txt index 58d1bbabfd9aeae8c131ab283a4a3a9eee9c618b..bf10879f367914eae89fabf2fdb527fd2a4c18ac 100644 --- a/750K/text/rot_30.txt +++ b/750K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (30.54, 10.04, -84.83) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (19.71, 0.84, -43.91) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.81, -0.16) - Axis 2: (0.78, 0.47, -0.41) - Axis 3: (0.26, 0.35, 0.90) + Axis 1: (-0.60, -0.52, -0.61) + Axis 2: (-0.34, -0.52, 0.78) + Axis 3: (-0.73, 0.67, 0.13) Rotation applied: x=-118.4°, y=48.5°, z=-122.6°. diff --git a/750K/text/rot_31.txt b/750K/text/rot_31.txt index ca2a406768183355994da483c74695c8a66491b9..0fdbcbeade1e628720a5f9c25f82adaa54a1935d 100644 --- a/750K/text/rot_31.txt +++ b/750K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (12.33, 85.97, 26.20) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (1.73, 46.85, 10.92) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.22, -0.46) - Axis 2: (0.42, 0.81, -0.42) - Axis 3: (0.28, -0.55, -0.79) + Axis 1: (-0.43, 0.12, 0.89) + Axis 2: (0.54, 0.83, 0.15) + Axis 3: (0.72, -0.55, 0.42) Rotation applied: x=149.8°, y=-52.3°, z=142.2°. diff --git a/750K/text/rot_32.txt b/750K/text/rot_32.txt index 4d6639f3ac59f09e3f4cdcaa2ae436a3e60341ad..d4c464143dbe9af978bf06143de718dfbaf23eb7 100644 --- a/750K/text/rot_32.txt +++ b/750K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (8.81, 66.63, -60.92) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (10.38, 34.31, -32.13) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.21, 0.02) - Axis 2: (0.21, 0.98, 0.06) - Axis 3: (0.01, -0.06, 1.00) + Axis 1: (0.12, 0.40, 0.91) + Axis 2: (-0.17, 0.91, -0.37) + Axis 3: (0.98, 0.11, -0.17) Rotation applied: x=-110.1°, y=77.9°, z=-70.1°. diff --git a/750K/text/rot_33.txt b/750K/text/rot_33.txt index d0a6ad483f11eec8323ebd57172bc8d06e6e97ec..fef208cc4c1a975c9f8086f2f4720e7d0f0a759f 100644 --- a/750K/text/rot_33.txt +++ b/750K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (11.86, 83.56, -33.25) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (2.33, 46.07, -13.78) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.63, -0.32, -0.70) - Axis 2: (0.48, -0.56, 0.68) - Axis 3: (-0.61, -0.77, -0.20) + Axis 1: (-0.77, -0.42, -0.49) + Axis 2: (-0.09, -0.68, 0.73) + Axis 3: (-0.64, 0.60, 0.48) Rotation applied: x=-94.8°, y=-26.4°, z=46.8°. diff --git a/750K/text/rot_34.txt b/750K/text/rot_34.txt index 45a4de39c22c0ba638a181b38249d769576f2795..87612d817aba8090fd6ef4e42d7e6ea04ab0103e 100644 --- a/750K/text/rot_34.txt +++ b/750K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (83.64, 12.91, -32.65) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (44.36, 1.21, -18.66) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.96, 0.29) - Axis 2: (0.92, -0.13, 0.37) - Axis 3: (0.39, 0.26, -0.88) + Axis 1: (0.08, -0.30, 0.95) + Axis 2: (0.94, 0.34, 0.03) + Axis 3: (-0.34, 0.89, 0.31) Rotation applied: x=86.2°, y=77.2°, z=44.7°. diff --git a/750K/text/rot_35.txt b/750K/text/rot_35.txt index 6bc722bf003548ca82a2746e436e72d678411a5d..1d7df00700ae55d182077241ba426949745a4132 100644 --- a/750K/text/rot_35.txt +++ b/750K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-9.14, -86.19, 26.76) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-3.95, -43.80, 19.59) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.33, 0.94) - Axis 2: (-0.64, 0.74, -0.20) - Axis 3: (0.76, 0.58, -0.28) + Axis 1: (-0.97, -0.18, 0.15) + Axis 2: (-0.17, 0.98, 0.05) + Axis 3: (-0.15, 0.02, -0.99) Rotation applied: x=-35.3°, y=-20.3°, z=-158.4°. diff --git a/750K/text/rot_36.txt b/750K/text/rot_36.txt index 458670a2c3968e6941c3a7c4de745e8b19ea355d..8f3281cb97fc8d97a50caf125b3fea68fa017d14 100644 --- a/750K/text/rot_36.txt +++ b/750K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (34.70, -63.88, -54.26) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (23.08, -30.48, -29.25) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.55, 0.04) - Axis 2: (-0.04, 0.13, 0.99) - Axis 3: (-0.55, 0.83, -0.13) + Axis 1: (-0.46, 0.68, -0.57) + Axis 2: (-0.03, -0.66, -0.75) + Axis 3: (0.89, 0.33, -0.32) Rotation applied: x=-146.5°, y=-20.6°, z=-47.6°. diff --git a/750K/text/rot_37.txt b/750K/text/rot_37.txt index b2c3d057ac06e08678e4ba7ab8495ba89a11e3c0..e76d745e32e2c1bf4e1fc4c2bc9f93878efdb2d7 100644 --- a/750K/text/rot_37.txt +++ b/750K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-9.25, -42.94, -79.37) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-0.11, -25.72, -40.70) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.56, -0.26) - Axis 2: (-0.39, -0.12, 0.91) - Axis 3: (0.48, 0.82, 0.31) + Axis 1: (-0.61, -0.78, 0.14) + Axis 2: (0.16, 0.05, 0.99) + Axis 3: (-0.78, 0.62, 0.09) Rotation applied: x=-125.6°, y=3.2°, z=-116.3°. diff --git a/750K/text/rot_38.txt b/750K/text/rot_38.txt index c053f8fa026d20e6d5b52c19b2f90927e22f8879..60abd338dc6eee33b792aead73bb06b78875bd35 100644 --- a/750K/text/rot_38.txt +++ b/750K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (69.32, -32.76, -48.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (33.16, -17.39, -30.25) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, -0.05, 0.80) - Axis 2: (-0.29, 0.92, 0.28) - Axis 3: (0.75, 0.40, -0.53) + Axis 1: (-0.54, -0.77, 0.34) + Axis 2: (-0.77, 0.61, 0.17) + Axis 3: (0.34, 0.17, 0.93) Rotation applied: x=156.7°, y=33.6°, z=46.3°. diff --git a/750K/text/rot_39.txt b/750K/text/rot_39.txt index 62eda1dfde8d987e64665e62adca01d7477f4a79..66db5a4bf286626307077bd4c169985d65e563fe 100644 --- a/750K/text/rot_39.txt +++ b/750K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-24.86, -80.04, -34.70) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-14.36, -39.60, -23.31) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.47, 0.87) - Axis 2: (0.87, 0.47, 0.11) - Axis 3: (-0.46, 0.74, 0.48) + Axis 1: (-0.82, 0.45, 0.37) + Axis 2: (0.48, 0.88, -0.01) + Axis 3: (0.33, -0.17, 0.93) Rotation applied: x=144.1°, y=33.7°, z=-40.7°. diff --git a/750K/text/rot_4.txt b/750K/text/rot_4.txt index df93b8bd5b501a339e9d1d7889da2f7b94d7a73c..56c08b2facfb58b09b6558da25ae6ee31bb26f20 100644 --- a/750K/text/rot_4.txt +++ b/750K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-72.41, -54.21, 6.81) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-35.81, -32.17, -0.29) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.63, 0.62) - Axis 2: (0.84, 0.11, 0.52) - Axis 3: (-0.26, -0.77, 0.58) + Axis 1: (-0.15, 0.63, -0.76) + Axis 2: (0.98, 0.20, -0.03) + Axis 3: (-0.13, 0.75, 0.65) Rotation applied: x=156.4°, y=-36.7°, z=-89.5°. diff --git a/750K/text/rot_40.txt b/750K/text/rot_40.txt index f919a01529ff141edaf833aec26201bc5653fa33..09b05f186d85cdf1f9dd00ee87c5375510991918 100644 --- a/750K/text/rot_40.txt +++ b/750K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (14.38, 86.62, 22.80) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (11.23, 46.20, 7.56) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.07, 0.82) - Axis 2: (-0.70, -0.48, -0.53) - Axis 3: (-0.43, 0.88, -0.22) + Axis 1: (-0.71, 0.56, -0.44) + Axis 2: (0.20, 0.75, 0.64) + Axis 3: (0.68, 0.36, -0.64) Rotation applied: x=97.2°, y=26.6°, z=123.8°. diff --git a/750K/text/rot_41.txt b/750K/text/rot_41.txt index da89d735279a452398682bf91fd70fb2daabdc05..d1a3649ef2ba77a2318c215de502a505dffc2571 100644 --- a/750K/text/rot_41.txt +++ b/750K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-82.62, -35.89, -10.70) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-41.92, -23.53, -2.54) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.75, -0.59) - Axis 2: (-0.40, -0.66, -0.63) - Axis 3: (0.87, -0.05, -0.50) + Axis 1: (-0.59, 0.35, 0.73) + Axis 2: (0.81, 0.27, 0.52) + Axis 3: (0.01, -0.90, 0.44) Rotation applied: x=-96.3°, y=-44.8°, z=172.0°. diff --git a/750K/text/rot_42.txt b/750K/text/rot_42.txt index 145cd58cd79013a1de624c53638a6e69a1fd0fe5..f6d5e2bdcc9195235cc6b1b86c3edc22b50f148f 100644 --- a/750K/text/rot_42.txt +++ b/750K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-7.65, 14.50, 89.22) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-7.85, 3.31, 47.38) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.79, 0.03) - Axis 2: (-0.64, 0.51, 0.57) - Axis 3: (0.47, -0.33, 0.82) + Axis 1: (-0.72, 0.52, -0.46) + Axis 2: (-0.12, 0.57, 0.82) + Axis 3: (0.69, 0.64, -0.35) Rotation applied: x=43.1°, y=-41.3°, z=-46.1°. diff --git a/750K/text/rot_43.txt b/750K/text/rot_43.txt index 8d1aee728a8777858fa0dbfc6c18bbc59df21db7..bd83998c31a9e434f3bfcf4adf8eb6714ced8e1a 100644 --- a/750K/text/rot_43.txt +++ b/750K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-58.35, -9.64, -68.79) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-30.45, -10.83, -35.67) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, -0.98, 0.17) - Axis 2: (-0.10, 0.17, 0.98) - Axis 3: (0.99, 0.04, 0.09) + Axis 1: (-0.93, 0.05, 0.37) + Axis 2: (0.36, -0.19, 0.92) + Axis 3: (-0.11, -0.98, -0.16) Rotation applied: x=-132.5°, y=-9.5°, z=-172.0°. diff --git a/750K/text/rot_44.txt b/750K/text/rot_44.txt index a156dc134383b6955bf53a0778bb5a2c1e30940b..624a2538a333b480a9318d5c8a6a8799e47e847c 100644 --- a/750K/text/rot_44.txt +++ b/750K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-30.53, -17.40, 83.63) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-10.65, -9.98, 45.88) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.07, -0.29) - Axis 2: (-0.21, -0.83, 0.51) - Axis 3: (-0.20, 0.55, 0.81) + Axis 1: (-0.09, 0.87, 0.48) + Axis 2: (0.60, 0.44, -0.67) + Axis 3: (0.79, -0.23, 0.56) Rotation applied: x=22.9°, y=-44.7°, z=91.5°. diff --git a/750K/text/rot_45.txt b/750K/text/rot_45.txt index 6368310f272c43bd47d7d6cd0d3769c4cc972725..ba822717945c97577ff60262897be9e5fe947c8f 100644 --- a/750K/text/rot_45.txt +++ b/750K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (18.72, 78.91, 40.65) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (7.18, 44.41, 17.14) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.45, -0.72) - Axis 2: (-0.72, -0.69, 0.10) - Axis 3: (0.45, -0.57, -0.68) + Axis 1: (-0.73, 0.19, 0.66) + Axis 2: (0.59, 0.66, 0.46) + Axis 3: (0.35, -0.73, 0.59) Rotation applied: x=124.3°, y=-35.7°, z=145.9°. diff --git a/750K/text/rot_46.txt b/750K/text/rot_46.txt index a226e26eade27b034c65c4cbe28d426cba40404e..acc088a8b583d9582b379f9475a32fd27cd4ff26 100644 --- a/750K/text/rot_46.txt +++ b/750K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (22.32, 82.05, 31.60) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (6.18, 44.35, 17.67) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.13, 0.22) - Axis 2: (-0.03, -0.92, 0.40) - Axis 3: (0.25, 0.38, 0.89) + Axis 1: (0.22, -0.09, 0.97) + Axis 2: (0.48, 0.88, -0.02) + Axis 3: (0.85, -0.47, -0.23) Rotation applied: x=-114.8°, y=-78.6°, z=57.7°. diff --git a/750K/text/rot_47.txt b/750K/text/rot_47.txt index 07d18a7565db87b5b5a9fd1f5cce9af2853c07f8..998187aabfee3fae2d073564925e2939c0611850 100644 --- a/750K/text/rot_47.txt +++ b/750K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-42.81, 72.66, -33.42) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-25.10, 34.94, -21.60) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, 0.62, 0.63) - Axis 2: (0.18, 0.63, -0.75) - Axis 3: (0.87, -0.46, -0.18) + Axis 1: (-0.85, 0.13, 0.52) + Axis 2: (0.06, -0.94, 0.33) + Axis 3: (0.53, 0.31, 0.79) Rotation applied: x=174.4°, y=-15.5°, z=167.0°. diff --git a/750K/text/rot_48.txt b/750K/text/rot_48.txt index ae5a106eea871d1bed46ca68500dc9633ebfea98..c1294e9bf2474bf3226f620bb28d5d04f7b9006d 100644 --- a/750K/text/rot_48.txt +++ b/750K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-48.64, -70.37, -30.17) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-24.27, -40.06, -11.12) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, -0.45, 0.87) - Axis 2: (-0.22, 0.84, 0.49) - Axis 3: (0.95, 0.29, -0.07) + Axis 1: (-0.95, 0.13, 0.28) + Axis 2: (0.30, 0.66, 0.69) + Axis 3: (0.10, -0.74, 0.67) Rotation applied: x=-80.4°, y=-17.6°, z=-171.2°. diff --git a/750K/text/rot_49.txt b/750K/text/rot_49.txt index d16c4e7456fcfc73354dba648815c7576c61f87c..034a2e1aeb9d3fea3b9133bd00f2ad1fbf01b2be 100644 --- a/750K/text/rot_49.txt +++ b/750K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (46.17, 39.92, -67.11) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (26.44, 15.89, -36.96) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.91, 0.28) - Axis 2: (0.94, 0.33, -0.10) - Axis 3: (0.19, -0.24, 0.95) + Axis 1: (-0.60, 0.06, -0.80) + Axis 2: (0.60, 0.70, -0.40) + Axis 3: (-0.53, 0.71, 0.46) Rotation applied: x=-167.4°, y=68.8°, z=175.8°. diff --git a/750K/text/rot_5.txt b/750K/text/rot_5.txt index 7f155dc4509c33281b42d26ecf0f254ce5d81ffa..bc3f0e9c3d6225dfba4cb12efdf85ac3fbe40e0d 100644 --- a/750K/text/rot_5.txt +++ b/750K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (64.53, 32.03, 55.13) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (37.26, 12.23, 27.92) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.78, 0.27) - Axis 2: (-0.24, 0.16, -0.96) - Axis 3: (0.79, 0.60, -0.10) + Axis 1: (-0.59, -0.61, 0.53) + Axis 2: (0.35, 0.40, 0.85) + Axis 3: (-0.73, 0.68, -0.03) Rotation applied: x=52.5°, y=21.0°, z=33.0°. diff --git a/750K/text/rot_50.txt b/750K/text/rot_50.txt index 80d3ae2bcc49b3b47cb62230afddb35ddfe423e2..47143bc31160ccb1a96c60c38484b73383f2cc83 100644 --- a/750K/text/rot_50.txt +++ b/750K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-39.40, -43.98, 68.86) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-22.92, -18.17, 38.24) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.87, 0.27) - Axis 2: (-0.25, 0.18, -0.95) - Axis 3: (0.88, 0.45, -0.15) + Axis 1: (-0.89, -0.33, -0.31) + Axis 2: (-0.03, -0.65, 0.76) + Axis 3: (-0.45, 0.69, 0.57) Rotation applied: x=22.6°, y=2.5°, z=-163.9°. diff --git a/750K/text/rot_51.txt b/750K/text/rot_51.txt index 664ca81ed3ae99ad985654600a71848ec021b5e1..7d1b65aec01d5f377ccc334c5cc4b5fdfc7586d5 100644 --- a/750K/text/rot_51.txt +++ b/750K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-32.59, 81.66, 22.32) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-16.70, 44.72, 6.24) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.23, 0.97) - Axis 2: (0.41, 0.88, 0.22) - Axis 3: (0.91, -0.41, -0.06) + Axis 1: (-1.00, -0.04, -0.04) + Axis 2: (-0.06, 0.83, 0.56) + Axis 3: (-0.01, -0.56, 0.83) Rotation applied: x=115.0°, y=7.0°, z=167.0°. diff --git a/750K/text/rot_52.txt b/750K/text/rot_52.txt index 18e4506e0fb576cce9f050f14a252039dc4d701d..50f4a9ca39f74fb8a4a6582f7ed77bed7a47f9d8 100644 --- a/750K/text/rot_52.txt +++ b/750K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (67.28, 21.08, -57.08) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (39.03, 11.80, -25.58) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.60, 0.05, 0.80) - Axis 2: (0.39, 0.86, -0.34) - Axis 3: (0.70, -0.51, -0.50) + Axis 1: (0.44, -0.85, -0.29) + Axis 2: (-0.41, -0.48, 0.78) + Axis 3: (0.80, 0.22, 0.56) Rotation applied: x=-79.3°, y=17.0°, z=-45.9°. diff --git a/750K/text/rot_53.txt b/750K/text/rot_53.txt index 3eefeb8942bd4e70535f07171047317cdfaea536..f61eaa1745542eb1b9884f4ab4460cb03a8d64b8 100644 --- a/750K/text/rot_53.txt +++ b/750K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (89.72, -9.70, 9.20) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (47.67, -6.70, -0.70) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 0.21, 0.98) - Axis 2: (-0.61, 0.77, -0.18) - Axis 3: (0.80, 0.60, -0.10) + Axis 1: (-0.43, -0.89, 0.17) + Axis 2: (-0.83, 0.31, -0.46) + Axis 3: (-0.35, 0.33, 0.87) Rotation applied: x=119.3°, y=15.7°, z=49.1°. diff --git a/750K/text/rot_54.txt b/750K/text/rot_54.txt index 95a5fea4fd96b1a420641060dea8ce5e2cd5cf4a..8f2fae488f0a8eb4a494e055a5f33c62b49c431c 100644 --- a/750K/text/rot_54.txt +++ b/750K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (65.11, -43.51, 45.78) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (32.22, -20.81, 29.09) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.33, 0.84) - Axis 2: (0.90, 0.26, 0.36) - Axis 3: (0.10, -0.91, 0.41) + Axis 1: (-0.32, -0.93, 0.19) + Axis 2: (-0.94, 0.29, -0.18) + Axis 3: (-0.11, 0.24, 0.97) Rotation applied: x=-22.1°, y=-25.2°, z=-100.9°. diff --git a/750K/text/rot_55.txt b/750K/text/rot_55.txt index 295c91ec30e53442f400b808ece1641fbe920b8d..4f16da0fc1a7b4e12c26d5d743cc989afa6896df 100644 --- a/750K/text/rot_55.txt +++ b/750K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (88.73, 17.46, -7.13) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (47.45, 4.35, -6.83) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, 0.81, 0.58) - Axis 2: (0.81, -0.29, 0.50) - Axis 3: (0.58, 0.51, -0.64) + Axis 1: (-0.14, -0.59, 0.80) + Axis 2: (0.90, 0.26, 0.35) + Axis 3: (-0.41, 0.76, 0.50) Rotation applied: x=93.2°, y=54.3°, z=49.8°. diff --git a/750K/text/rot_56.txt b/750K/text/rot_56.txt index a5d962917d5b07d690fbddf0ccee4bdbd61a3444..3e8f16a4bcca58cc662dd8fb1d397d5ea82a59c1 100644 --- a/750K/text/rot_56.txt +++ b/750K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-35.60, -77.21, 31.62) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-13.47, -43.01, 16.92) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.34, -0.09) - Axis 2: (0.28, 0.87, 0.42) - Axis 3: (0.22, 0.37, -0.90) + Axis 1: (-0.08, 0.08, 0.99) + Axis 2: (0.65, 0.76, -0.01) + Axis 3: (0.75, -0.65, 0.11) Rotation applied: x=-153.9°, y=-78.5°, z=-96.3°. diff --git a/750K/text/rot_57.txt b/750K/text/rot_57.txt index 8c2018bea2ca18dd6371782ca61c68f8796eeb10..11ea5f4efc7f10a781d58ca9534dfe0c62d844b3 100644 --- a/750K/text/rot_57.txt +++ b/750K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-67.36, -43.45, 42.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-39.22, -21.02, 18.36) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.29, -0.75) - Axis 2: (0.70, -0.27, -0.66) - Axis 3: (0.39, 0.92, 0.04) + Axis 1: (0.02, 0.94, 0.34) + Axis 2: (0.54, 0.27, -0.80) + Axis 3: (0.84, -0.20, 0.50) Rotation applied: x=87.0°, y=17.1°, z=-108.2°. diff --git a/750K/text/rot_58.txt b/750K/text/rot_58.txt index e0aa30ae5cb65262e99d58e4eeefe4da6bb4a1b8..43998c96dbb3caac72775e7b89039cb54c2b214c 100644 --- a/750K/text/rot_58.txt +++ b/750K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-37.81, -10.62, 81.77) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-22.90, -10.15, 41.11) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.82, -0.36) - Axis 2: (-0.86, 0.29, 0.41) - Axis 3: (0.24, -0.50, 0.83) + Axis 1: (-0.61, 0.57, -0.55) + Axis 2: (-0.46, 0.31, 0.83) + Axis 3: (0.65, 0.76, 0.07) Rotation applied: x=75.9°, y=-41.2°, z=-60.9°. diff --git a/750K/text/rot_59.txt b/750K/text/rot_59.txt index c315a2037933fe710020d8177cdfac953d0fa5b7..33850987b5a03e5c0b84b8fd68aadd2bdcf21989 100644 --- a/750K/text/rot_59.txt +++ b/750K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-37.90, 7.45, -82.08) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-19.03, 9.64, -43.15) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, 0.97, 0.03) - Axis 2: (0.91, -0.23, 0.33) - Axis 3: (0.33, -0.05, -0.94) + Axis 1: (-0.71, 0.16, 0.69) + Axis 2: (0.70, 0.17, 0.69) + Axis 3: (0.01, -0.97, 0.24) Rotation applied: x=-126.8°, y=56.0°, z=2.7°. diff --git a/750K/text/rot_6.txt b/750K/text/rot_6.txt index 4754f53dbae1e5698e841b1de23f8ad20e911b20..2712dcf12522ce8d88d568f62cee1b320eca6044 100644 --- a/750K/text/rot_6.txt +++ b/750K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-19.80, 21.04, -85.99) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-14.98, 7.52, -45.13) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.58, 0.09) - Axis 2: (-0.20, 0.42, 0.89) - Axis 3: (-0.55, 0.70, -0.45) + Axis 1: (-0.57, 0.82, 0.01) + Axis 2: (-0.21, -0.16, 0.96) + Axis 3: (0.79, 0.55, 0.26) Rotation applied: x=-134.1°, y=12.7°, z=134.6°. diff --git a/750K/text/rot_60.txt b/750K/text/rot_60.txt index c1b81aa40b6367d081556d89d3c47557ca7aa684..4bc21f2d0e139308449382ec2f53ea2c762d33aa 100644 --- a/750K/text/rot_60.txt +++ b/750K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-48.19, -35.24, 68.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-29.36, -14.40, 35.33) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.70, -0.19) - Axis 2: (0.07, -0.19, -0.98) - Axis 3: (0.72, 0.69, -0.08) + Axis 1: (-0.60, -0.71, -0.38) + Axis 2: (-0.12, -0.38, 0.92) + Axis 3: (-0.79, 0.59, 0.14) Rotation applied: x=48.3°, y=9.9°, z=-141.3°. diff --git a/750K/text/rot_61.txt b/750K/text/rot_61.txt index 34fc31dd01e7736161fad6be36611f109a1f1c31..eac71ed555b79631ffe5b611eeca7a6de9c4bb25 100644 --- a/750K/text/rot_61.txt +++ b/750K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (73.93, -30.60, -42.75) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (42.14, -14.93, -17.84) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.16, -0.85) - Axis 2: (-0.74, -0.43, 0.52) - Axis 3: (0.45, -0.89, -0.10) + Axis 1: (0.05, -0.99, 0.14) + Axis 2: (-0.63, 0.08, 0.77) + Axis 3: (0.78, 0.13, 0.62) Rotation applied: x=-83.5°, y=-8.0°, z=-70.5°. diff --git a/750K/text/rot_62.txt b/750K/text/rot_62.txt index 7f33e8a3c1d967b6f530310f591457173feef6d4..9557190f8f291cdfa374fa46629641b929e7e1a9 100644 --- a/750K/text/rot_62.txt +++ b/750K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-85.35, -7.23, 29.86) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-44.38, -9.56, 16.00) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.98, -0.09) - Axis 2: (0.88, 0.19, 0.44) - Axis 3: (0.44, -0.01, -0.90) + Axis 1: (0.01, 0.10, 0.99) + Axis 2: (0.98, -0.20, 0.01) + Axis 3: (0.20, 0.98, -0.10) Rotation applied: x=-151.8°, y=-77.4°, z=-158.7°. diff --git a/750K/text/rot_63.txt b/750K/text/rot_63.txt index badfeefc2226434421081d6b9d46f04b35b0b0e7..15f9f073c59a0ab9920feb2c68fc4337f02c148a 100644 --- a/750K/text/rot_63.txt +++ b/750K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (14.47, -49.78, 74.44) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (3.66, -30.05, 37.43) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.67, -0.38) - Axis 2: (-0.45, -0.07, 0.89) - Axis 3: (-0.62, 0.74, -0.25) + Axis 1: (-0.76, 0.62, 0.18) + Axis 2: (0.12, -0.14, 0.98) + Axis 3: (0.63, 0.77, 0.03) Rotation applied: x=60.8°, y=0.9°, z=-52.0°. diff --git a/750K/text/rot_64.txt b/750K/text/rot_64.txt index 15f05dd07d90b3d6705fff60699eba606d115ed9..a72f777ea42ec7ddc274cc179b4b6685015856d4 100644 --- a/750K/text/rot_64.txt +++ b/750K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (85.70, -29.41, 4.37) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (45.69, -14.76, -3.41) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.20, 0.98) - Axis 2: (-0.45, 0.88, 0.15) - Axis 3: (0.89, 0.42, 0.15) + Axis 1: (-0.59, -0.78, -0.21) + Axis 2: (-0.73, 0.62, -0.29) + Axis 3: (-0.36, 0.01, 0.93) Rotation applied: x=134.9°, y=-2.9°, z=39.9°. diff --git a/750K/text/rot_65.txt b/750K/text/rot_65.txt index 957984cc3d907432ed4d28471fe1c45bf7f55f7b..28c6cd29dd3feae03dc5ee1b74efe33d6fe75a16 100644 --- a/750K/text/rot_65.txt +++ b/750K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (52.47, 52.52, -52.13) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (30.52, 29.45, -22.77) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, 0.23, 0.83) - Axis 2: (-0.01, 0.97, -0.26) - Axis 3: (0.86, -0.12, -0.50) + Axis 1: (-0.76, 0.55, 0.33) + Axis 2: (-0.17, -0.67, 0.72) + Axis 3: (0.62, 0.49, 0.61) Rotation applied: x=-74.3°, y=17.9°, z=-19.0°. diff --git a/750K/text/rot_66.txt b/750K/text/rot_66.txt index 7353c2e4dff4d86a9bc857f2c7154c4cf557f592..6c17977f7ff6ec4acaa3d452e6cbc8f272537d97 100644 --- a/750K/text/rot_66.txt +++ b/750K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (77.11, 46.82, -9.55) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (42.07, 21.35, -9.55) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, 0.55, 0.81) - Axis 2: (0.94, -0.14, 0.30) - Axis 3: (0.28, 0.82, -0.50) + Axis 1: (-0.19, 0.80, -0.57) + Axis 2: (0.84, 0.43, 0.33) + Axis 3: (0.51, -0.42, -0.75) Rotation applied: x=114.9°, y=41.2°, z=84.4°. diff --git a/750K/text/rot_67.txt b/750K/text/rot_67.txt index 45e7b14eb629679cf3d93d8e4c6c160925e3c8dd..c1efdf7c53d9f46534a08c9312544595dfb6b856 100644 --- a/750K/text/rot_67.txt +++ b/750K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (23.72, 6.99, 87.28) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (6.92, 4.13, 47.46) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.01, 0.22) - Axis 2: (0.15, 0.77, 0.63) - Axis 3: (-0.16, 0.64, -0.75) + Axis 1: (-0.08, 0.92, -0.37) + Axis 2: (-0.54, -0.36, -0.76) + Axis 3: (0.84, -0.14, -0.53) Rotation applied: x=28.7°, y=-37.2°, z=-90.7°. diff --git a/750K/text/rot_68.txt b/750K/text/rot_68.txt index cc32f40354ddeb7e70481845320c70acf6e7044f..40a2c70d1feb31b5ed397f5fed6cde1a0c682743 100644 --- a/750K/text/rot_68.txt +++ b/750K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-51.29, 69.60, 27.45) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-25.69, 39.56, 9.63) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.44, 0.88) - Axis 2: (0.18, 0.86, 0.47) - Axis 3: (0.96, -0.26, 0.09) + Axis 1: (-0.94, -0.17, -0.29) + Axis 2: (-0.33, 0.67, 0.66) + Axis 3: (-0.08, -0.72, 0.69) Rotation applied: x=101.1°, y=18.6°, z=173.5°. diff --git a/750K/text/rot_69.txt b/750K/text/rot_69.txt index 5d17e4ca66f537180e3cca15271d792ac8b737dc..7c3ccfeb05d1a4dc5b0b3dd67e26560e6faca3c1 100644 --- a/750K/text/rot_69.txt +++ b/750K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (64.10, 16.74, 61.96) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (29.75, 8.80, 36.81) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.08, 0.69) - Axis 2: (0.34, 0.83, 0.45) - Axis 3: (-0.61, 0.56, -0.56) + Axis 1: (-0.39, 0.88, -0.29) + Axis 2: (0.80, 0.48, 0.37) + Axis 3: (-0.46, 0.09, 0.88) Rotation applied: x=-9.4°, y=-32.3°, z=-61.0°. diff --git a/750K/text/rot_7.txt b/750K/text/rot_7.txt index d56a7cb38a75f455b87c055ff9f86467d07c71f1..667b99456c301936b17d4397f67bcc2895f69278 100644 --- a/750K/text/rot_7.txt +++ b/750K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (11.21, 78.76, 43.58) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (11.26, 41.93, 20.80) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.07, 0.44) - Axis 2: (-0.41, -0.27, -0.87) - Axis 3: (-0.18, 0.96, -0.21) + Axis 1: (0.35, -0.73, 0.58) + Axis 2: (-0.05, 0.61, 0.79) + Axis 3: (0.93, 0.31, -0.18) Rotation applied: x=64.4°, y=27.6°, z=99.4°. diff --git a/750K/text/rot_70.txt b/750K/text/rot_70.txt index 51b658f98f16f5bbab8ac20c420a3affd1f57642..c4e520b9bf4a9e93c08c001dcc921a913b092c34 100644 --- a/750K/text/rot_70.txt +++ b/750K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-89.55, -12.27, 7.65) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-46.26, -11.52, 6.70) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, -0.83, 0.51) - Axis 2: (0.69, 0.50, 0.53) - Axis 3: (0.70, -0.24, -0.67) + Axis 1: (-0.30, 0.45, 0.84) + Axis 2: (0.94, 0.01, 0.33) + Axis 3: (-0.14, -0.89, 0.43) Rotation applied: x=-93.2°, y=-57.3°, z=154.0°. diff --git a/750K/text/rot_71.txt b/750K/text/rot_71.txt index 9fdc568c030e514a85a5df25c78985d9ada21ff0..bd4a3980d4fcf048b75855a6a2df60cc1f607ad2 100644 --- a/750K/text/rot_71.txt +++ b/750K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-75.38, 45.76, 21.28) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-40.66, 25.15, 5.60) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, -0.10, 0.98) - Axis 2: (-0.22, 0.97, 0.14) - Axis 3: (0.96, 0.24, -0.13) + Axis 1: (-0.75, -0.66, 0.06) + Axis 2: (-0.54, 0.67, 0.52) + Axis 3: (0.38, -0.36, 0.85) Rotation applied: x=119.2°, y=2.0°, z=-154.1°. diff --git a/750K/text/rot_72.txt b/750K/text/rot_72.txt index 9452d13c341b7699c9e35b2edcb73cc413bc0618..0b4bd690fd4a92f8c5b5dfa756f7a8c0338475da 100644 --- a/750K/text/rot_72.txt +++ b/750K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-65.46, 61.33, -13.53) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-37.32, 30.31, -2.49) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.33, 0.84) - Axis 2: (-0.89, -0.02, -0.45) - Axis 3: (-0.16, 0.94, 0.29) + Axis 1: (-0.27, -0.85, -0.46) + Axis 2: (0.66, -0.51, 0.55) + Axis 3: (0.70, 0.16, -0.70) Rotation applied: x=-76.9°, y=-29.8°, z=90.6°. diff --git a/750K/text/rot_73.txt b/750K/text/rot_73.txt index 19b8414b78bc0a54a51f2215517e77c4e75fa2d4..69b6d67c7b91390913aaaf3f8afb0bb3fceb2ce0 100644 --- a/750K/text/rot_73.txt +++ b/750K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-81.02, 40.39, 5.71) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-40.51, 25.12, 6.75) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, 0.68, 0.59) - Axis 2: (-0.77, -0.06, 0.63) - Axis 3: (-0.47, 0.73, -0.50) + Axis 1: (-0.06, 0.67, -0.74) + Axis 2: (0.99, -0.02, -0.10) + Axis 3: (0.09, 0.74, 0.67) Rotation applied: x=-14.7°, y=33.1°, z=104.9°. diff --git a/750K/text/rot_74.txt b/750K/text/rot_74.txt index 551e5e6fcff704a90a785cbe942b1e4bcc3c081d..560f72a45c785353053e694acfbe3a9c72564fca 100644 --- a/750K/text/rot_74.txt +++ b/750K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (82.41, -34.79, 15.06) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (41.19, -21.86, 11.95) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.64, 0.64) - Axis 2: (0.72, 0.18, 0.67) - Axis 3: (0.54, -0.75, -0.38) + Axis 1: (-0.15, 0.74, 0.65) + Axis 2: (0.98, 0.05, 0.17) + Axis 3: (-0.09, -0.67, 0.74) Rotation applied: x=-12.8°, y=26.0°, z=-71.1°. diff --git a/750K/text/rot_75.txt b/750K/text/rot_75.txt index 0d4eac869e93a0dadab380895a1835d0ef932886..08178a48964d07936aaa03d27c4662282be80b3c 100644 --- a/750K/text/rot_75.txt +++ b/750K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (89.81, 3.39, -12.29) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (47.87, 4.83, -1.58) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, 0.47, 0.88) - Axis 2: (0.63, 0.67, -0.40) - Axis 3: (0.78, -0.58, 0.25) + Axis 1: (-0.40, 0.82, -0.40) + Axis 2: (0.83, 0.15, -0.53) + Axis 3: (0.38, 0.55, 0.75) Rotation applied: x=-72.8°, y=-27.1°, z=-46.7°. diff --git a/750K/text/rot_76.txt b/750K/text/rot_76.txt index c45f060ac86adc55064610d0665228087286397c..e90cabfc59aa2ec38e801bb87eb3b78b6f03f5e8 100644 --- a/750K/text/rot_76.txt +++ b/750K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (82.80, -5.10, -36.69) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (43.58, 3.04, -20.21) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, -1.00, 0.08) - Axis 2: (-0.35, 0.06, 0.94) - Axis 3: (0.94, 0.05, 0.35) + Axis 1: (-0.67, -0.06, -0.74) + Axis 2: (0.70, -0.39, -0.60) + Axis 3: (0.25, 0.92, -0.30) Rotation applied: x=-151.6°, y=-32.7°, z=13.3°. diff --git a/750K/text/rot_77.txt b/750K/text/rot_77.txt index 346c363c0532854f5b07ea9200c6ba0a14812423..e4785ac5e7e0d71a54348008dde6c309b74afdcc 100644 --- a/750K/text/rot_77.txt +++ b/750K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (15.46, -88.89, 9.37) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (10.39, -47.00, -0.40) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.03, 0.90) - Axis 2: (0.49, 0.83, 0.27) - Axis 3: (0.75, -0.56, 0.35) + Axis 1: (-0.89, 0.12, -0.44) + Axis 2: (0.24, 0.94, -0.25) + Axis 3: (0.38, -0.33, -0.86) Rotation applied: x=139.2°, y=-16.1°, z=-21.0°. diff --git a/750K/text/rot_78.txt b/750K/text/rot_78.txt index e2f0827ef20f8ed743713badce163377ade4aee7..f6f59a6985cf4cf40d6c06555e580f33a72bc7a5 100644 --- a/750K/text/rot_78.txt +++ b/750K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-26.59, -82.03, 28.15) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-12.11, -42.00, 20.16) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, 0.27, 0.92) - Axis 2: (-0.46, 0.88, -0.12) - Axis 3: (0.84, 0.39, -0.37) + Axis 1: (-0.96, 0.06, 0.27) + Axis 2: (-0.08, -0.99, -0.06) + Axis 3: (0.26, -0.08, 0.96) Rotation applied: x=-38.0°, y=-27.1°, z=-171.5°. diff --git a/750K/text/rot_79.txt b/750K/text/rot_79.txt index aa2ae373ae092d11b438f97a9b73bf7f9c7c0ff8..92f025c38bd7b8a339557a9560b6467cfbf684d1 100644 --- a/750K/text/rot_79.txt +++ b/750K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-71.14, -24.89, 50.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-34.23, -17.16, 29.17) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.64, -0.46) - Axis 2: (0.69, 0.72, 0.07) - Axis 3: (-0.38, 0.28, 0.88) + Axis 1: (-0.02, 0.58, 0.81) + Axis 2: (0.96, 0.25, -0.15) + Axis 3: (-0.29, 0.77, -0.56) Rotation applied: x=-29.9°, y=-68.5°, z=109.4°. diff --git a/750K/text/rot_8.txt b/750K/text/rot_8.txt index 65d49f0bfadfef6ae049f240f3109b2fbe09d9e4..d661cd668a635805fbe56d356be661a24d16283c 100644 --- a/750K/text/rot_8.txt +++ b/750K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-44.85, 0.21, 78.85) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-23.00, -5.63, 41.91) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, -0.98, 0.06) - Axis 2: (0.95, 0.17, -0.27) - Axis 3: (0.25, 0.10, 0.96) + Axis 1: (-0.66, -0.18, -0.73) + Axis 2: (-0.75, 0.25, 0.61) + Axis 3: (-0.08, -0.95, 0.30) Rotation applied: x=45.9°, y=-60.8°, z=0.6°. diff --git a/750K/text/rot_80.txt b/750K/text/rot_80.txt index aca55ec7604cc3e3291bdcad9d675797bf0bc83e..f41feeca14cca0a2aa5e70f9cfd98292cbc89b40 100644 --- a/750K/text/rot_80.txt +++ b/750K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (42.02, -76.63, 24.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (21.98, -38.70, 18.34) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.30, 0.95) - Axis 2: (0.95, -0.25, 0.18) - Axis 3: (0.29, 0.92, -0.26) + Axis 1: (-0.70, -0.71, 0.13) + Axis 2: (-0.70, 0.71, 0.07) + Axis 3: (0.15, 0.04, 0.99) Rotation applied: x=-36.8°, y=-19.4°, z=-123.1°. diff --git a/750K/text/rot_81.txt b/750K/text/rot_81.txt index df25f08734b934ccedbcf9b5529a81667d58f838..eaec62ff37643688e4265cfc7a861d04c617bbc4 100644 --- a/750K/text/rot_81.txt +++ b/750K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (12.08, 89.38, 9.71) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (6.77, 47.66, -0.63) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.00, -0.06, 1.00) - Axis 2: (0.80, 0.60, 0.04) - Axis 3: (-0.60, 0.80, 0.05) + Axis 1: (-0.90, 0.43, 0.04) + Axis 2: (0.41, 0.82, 0.41) + Axis 3: (-0.15, -0.38, 0.91) Rotation applied: x=125.8°, y=5.5°, z=140.0°. diff --git a/750K/text/rot_82.txt b/750K/text/rot_82.txt index 689bd257ba457a983ed481fa57c5d8ebb1700bd7..618f3b0e939e58560ef88f2bcb23901527b7cbc0 100644 --- a/750K/text/rot_82.txt +++ b/750K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (23.06, 59.59, 64.39) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (10.40, 27.67, 37.99) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.70, -0.67) - Axis 2: (0.50, -0.69, -0.53) - Axis 3: (0.83, 0.20, 0.52) + Axis 1: (-0.97, 0.13, -0.21) + Axis 2: (0.03, 0.91, 0.42) + Axis 3: (0.25, 0.40, -0.88) Rotation applied: x=-5.4°, y=-28.0°, z=-3.9°. diff --git a/750K/text/rot_83.txt b/750K/text/rot_83.txt index 33636ef148958b074fb9bf2ffb67511c24dbfba1..0f4c084ba095c8ecac910293af9bc760b141aff9 100644 --- a/750K/text/rot_83.txt +++ b/750K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-55.31, -5.87, -71.66) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-24.92, -1.09, -41.17) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.29, 0.56) - Axis 2: (-0.59, 0.65, -0.48) - Axis 3: (0.23, 0.71, 0.67) + Axis 1: (-0.07, 0.93, 0.37) + Axis 2: (0.86, -0.13, 0.49) + Axis 3: (0.50, 0.35, -0.79) Rotation applied: x=-179.2°, y=37.5°, z=-88.3°. diff --git a/750K/text/rot_84.txt b/750K/text/rot_84.txt index e0e129bc001ddc05ab26966a3ea7f93ce43f8468..57c5597d06dd7a4d7736ecd6fd0b39f8891b7198 100644 --- a/750K/text/rot_84.txt +++ b/750K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-8.16, -30.56, 85.02) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-2.31, -11.04, 46.80) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.91, -0.31) - Axis 2: (0.63, -0.42, 0.66) - Axis 3: (0.72, 0.00, -0.69) + Axis 1: (-0.93, 0.18, 0.31) + Axis 2: (0.11, -0.67, 0.73) + Axis 3: (0.34, 0.72, 0.61) Rotation applied: x=22.4°, y=-33.6°, z=165.0°. diff --git a/750K/text/rot_85.txt b/750K/text/rot_85.txt index 37eb73d4525daf525d027af5b5f5a11bc9e49ab0..70907dc8a774aeec884af45e26d944df85c56924 100644 --- a/750K/text/rot_85.txt +++ b/750K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (47.66, 63.15, 44.37) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (27.63, 34.86, 18.41) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.29, 0.89) - Axis 2: (-0.92, -0.04, -0.39) - Axis 3: (-0.14, 0.96, 0.25) + Axis 1: (-0.56, 0.83, 0.05) + Axis 2: (0.58, 0.34, 0.74) + Axis 3: (0.60, 0.44, -0.67) Rotation applied: x=102.8°, y=-1.7°, z=107.7°. diff --git a/750K/text/rot_86.txt b/750K/text/rot_86.txt index 9271f750002765b57449e1f049e70189bd5d1e26..0955e4d730ecb7d4a18880312a593bad9dab5fc5 100644 --- a/750K/text/rot_86.txt +++ b/750K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-82.79, -26.94, -25.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-42.32, -19.62, -11.89) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.91, -0.34) - Axis 2: (-0.38, -0.41, -0.83) - Axis 3: (0.89, 0.07, -0.44) + Axis 1: (-0.62, 0.13, 0.77) + Axis 2: (0.78, 0.05, 0.62) + Axis 3: (-0.04, -0.99, 0.13) Rotation applied: x=-121.9°, y=-41.7°, z=-172.3°. diff --git a/750K/text/rot_87.txt b/750K/text/rot_87.txt index 55cf4586f7817524f6aee5e6c0acef1a41c513ea..5fb0cc1fcacaebd4f4099d700ed410355595dc6c 100644 --- a/750K/text/rot_87.txt +++ b/750K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-47.86, 53.06, 55.88) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-26.89, 23.29, 32.43) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, -0.82, 0.53) - Axis 2: (-0.96, 0.28, 0.05) - Axis 3: (0.19, 0.49, 0.85) + Axis 1: (-0.61, -0.32, -0.73) + Axis 2: (-0.64, 0.74, 0.22) + Axis 3: (-0.46, -0.60, 0.65) Rotation applied: x=-20.4°, y=-61.3°, z=38.7°. diff --git a/750K/text/rot_88.txt b/750K/text/rot_88.txt index 2cd889697498f351d9a16952d814a22eafd15a54..b224088f07462decbf95372cc6be7488d38f95c4 100644 --- a/750K/text/rot_88.txt +++ b/750K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-49.99, -58.89, -47.55) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-21.97, -31.73, -28.78) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.14, 0.58) - Axis 2: (0.58, -0.07, 0.81) - Axis 3: (-0.15, -0.99, 0.03) + Axis 1: (-0.12, 0.91, -0.40) + Axis 2: (0.83, 0.32, 0.46) + Axis 3: (-0.54, 0.28, 0.79) Rotation applied: x=-179.1°, y=-7.7°, z=-84.6°. diff --git a/750K/text/rot_89.txt b/750K/text/rot_89.txt index e8a96911a65900ef5be3e9a37d2b37fb4d6e5da3..d5de6dc739cc64b3ef8a826a13a067f44a226031 100644 --- a/750K/text/rot_89.txt +++ b/750K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-56.91, -24.90, -66.11) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-30.30, -18.44, -32.55) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.88, -0.46) - Axis 2: (0.11, -0.47, -0.88) - Axis 3: (0.99, -0.02, 0.13) + Axis 1: (-0.93, 0.24, 0.28) + Axis 2: (0.31, 0.07, 0.95) + Axis 3: (-0.21, -0.97, 0.14) Rotation applied: x=-114.6°, y=-8.0°, z=179.7°. diff --git a/750K/text/rot_9.txt b/750K/text/rot_9.txt index b0331bb8c0a37da1f2d6d37e220684bdb79abbab..32d9c6d0ae344e8c26240069edce75af33fa4875 100644 --- a/750K/text/rot_9.txt +++ b/750K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (50.50, 58.03, 48.08) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (26.07, 27.18, 29.99) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.65, 0.76) - Axis 2: (-0.20, 0.75, 0.62) - Axis 3: (0.98, 0.12, 0.18) + Axis 1: (-0.96, 0.24, 0.13) + Axis 2: (0.27, 0.91, 0.33) + Axis 3: (0.04, -0.35, 0.94) Rotation applied: x=-10.6°, y=-7.5°, z=-8.8°. diff --git a/750K/text/rot_90.txt b/750K/text/rot_90.txt index 9abf2cb3c2d7f5d25f680fa84fa8cb54a029f922..0d96eab55c531603515ef933f7977ebe6bd61c4d 100644 --- a/750K/text/rot_90.txt +++ b/750K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (56.05, -24.70, -66.91) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (29.65, -7.55, -37.17) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.97, 0.26) - Axis 2: (0.12, 0.25, 0.96) - Axis 3: (0.99, -0.07, -0.11) + Axis 1: (-0.94, -0.04, -0.35) + Axis 2: (0.31, -0.58, -0.75) + Axis 3: (0.17, 0.81, -0.56) Rotation applied: x=-157.3°, y=-4.7°, z=6.8°. diff --git a/750K/text/rot_91.txt b/750K/text/rot_91.txt index bbf64843e96b5dc40c0e1bb5f5d387be5ff45b71..9c9930029fcdc518e8f255835378b7d23d387e4c 100644 --- a/750K/text/rot_91.txt +++ b/750K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5813.2 ų. -Its center of mass is located at (-75.72, 30.95, -39.21) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 81 atoms are located on the surface, with 214 forming the interior. -The convex-hull surface area is 1012.3 Ų, leading to a sphericity of 1.544. -Asphericity β = 1.497, acylindricity γ = 1.000; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.32 Å (mean 9.77 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. -The mean O–Ti–O bond angle is 104.6° (std 29.1°), spanning 40.5° to 179.1°. +The nanoparticle spans about 17.8 Å in x, 17.7 Å in y, and 17.8 Å in z, enclosing a volume of 5631.4 ų. +Its center of mass is located at (-37.04, 21.02, -22.44) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 77 atoms are located on the surface, with 210 forming the interior. +The convex-hull surface area is 966.6 Ų, leading to a sphericity of 1.584. +Asphericity β = 1.870, acylindricity γ = 0.717; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.06 Å (mean 9.58 ± 3.48). +Coordination variance is 2.62. +The mean Ti–O bond length is 2.03 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 22.0° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.77, 0.34) - Axis 2: (-0.72, 0.64, 0.27) - Axis 3: (0.43, 0.10, 0.90) + Axis 1: (0.05, 0.39, 0.92) + Axis 2: (0.98, -0.22, 0.04) + Axis 3: (0.21, 0.90, -0.39) Rotation applied: x=113.6°, y=77.2°, z=-141.3°. diff --git a/800K/text/rot_0.txt b/800K/text/rot_0.txt index 1d514f736375c24fc78c5bfc7fd360ff1a6bb775..efb38fab1e6dc1960cb3534180eb3c2a00668863 100644 --- a/800K/text/rot_0.txt +++ b/800K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (25.37, 25.39, 32.08) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.78, 0.61) - Axis 2: (-0.22, 0.58, 0.78) - Axis 3: (0.97, 0.24, 0.10) + Axis 1: (-0.96, 0.04, 0.27) + Axis 2: (0.17, 0.85, 0.49) + Axis 3: (-0.21, 0.52, -0.83) Rotation applied: x=0°, y=0°, z=0°. diff --git a/800K/text/rot_1.txt b/800K/text/rot_1.txt index 9e66ee6c1e1e47316b363d063f982f0e009f793a..6ae247b26cb619a5f4446b5aa6dc00379f031171 100644 --- a/800K/text/rot_1.txt +++ b/800K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-51.06, 40.89, -62.85) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-28.23, 16.39, -35.38) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.92, 0.31) - Axis 2: (0.14, 0.28, -0.95) - Axis 3: (0.96, -0.28, 0.06) + Axis 1: (-0.92, 0.13, 0.37) + Axis 2: (0.19, -0.67, 0.72) + Axis 3: (0.35, 0.73, 0.59) Rotation applied: x=-161.4°, y=-6.5°, z=174.9°. diff --git a/800K/text/rot_10.txt b/800K/text/rot_10.txt index a2819efd1ce5954e9fbac6a720410e063964bfde..49f9ef544b934d795def2a9fd2b5795e6fa87087 100644 --- a/800K/text/rot_10.txt +++ b/800K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (11.37, -66.75, -60.37) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (10.69, -36.95, -28.95) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.31, -0.57) - Axis 2: (0.56, -0.12, -0.82) - Axis 3: (0.32, 0.94, 0.08) + Axis 1: (0.54, 0.79, -0.29) + Axis 2: (0.07, -0.39, -0.92) + Axis 3: (0.84, -0.48, 0.27) Rotation applied: x=-108.2°, y=-10.5°, z=-109.8°. diff --git a/800K/text/rot_11.txt b/800K/text/rot_11.txt index 96a49b2507edfe7a3fe6b8206a904cb3d1bd510c..7f477c8f09cdff5b79a169fd6115e2cae469a646 100644 --- a/800K/text/rot_11.txt +++ b/800K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-10.12, -57.70, 69.27) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-10.22, -32.39, 34.12) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.36, -0.48) - Axis 2: (-0.52, 0.01, 0.85) - Axis 3: (0.30, -0.93, 0.19) + Axis 1: (-0.51, 0.84, 0.21) + Axis 2: (0.04, 0.26, -0.96) + Axis 3: (0.86, 0.48, 0.17) Rotation applied: x=66.8°, y=4.0°, z=-72.5°. diff --git a/800K/text/rot_12.txt b/800K/text/rot_12.txt index 2ac82549c4a361b0c2fd9be19dc50b2bd9dd08cd..6c7bf745ae88925fd78e61d73ab28ff62f7414f6 100644 --- a/800K/text/rot_12.txt +++ b/800K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-35.98, 41.32, -72.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-21.61, 25.55, -34.61) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.67, 0.64) - Axis 2: (0.88, 0.05, 0.47) - Axis 3: (-0.29, -0.74, 0.61) + Axis 1: (-0.65, -0.68, 0.33) + Axis 2: (0.49, -0.04, 0.87) + Axis 3: (-0.58, 0.73, 0.36) Rotation applied: x=-92.6°, y=23.2°, z=62.7°. diff --git a/800K/text/rot_13.txt b/800K/text/rot_13.txt index 9a6b7d33765d6dfeaacdaf9fafb90052129aeabf..5816eb959b49fe2bc8a78bc9e30d376e86e7a040 100644 --- a/800K/text/rot_13.txt +++ b/800K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-3.72, 86.30, 27.71) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (3.79, 45.50, 15.27) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.03, -0.04) - Axis 2: (-0.02, 0.45, 0.89) - Axis 3: (0.04, 0.89, -0.45) + Axis 1: (-0.03, -0.59, 0.80) + Axis 2: (-0.34, 0.76, 0.55) + Axis 3: (0.94, 0.26, 0.23) Rotation applied: x=29.2°, y=39.2°, z=77.0°. diff --git a/800K/text/rot_14.txt b/800K/text/rot_14.txt index a985dabd070533428847bc967d25d66100dfd7c4..633832ad41ee78780fe5a8577f16bdda890e4e76 100644 --- a/800K/text/rot_14.txt +++ b/800K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (61.03, 59.59, 30.87) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (28.74, 32.55, 20.79) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.11, 0.80) - Axis 2: (0.11, 0.99, -0.06) - Axis 3: (0.80, -0.05, 0.60) + Axis 1: (-0.67, 0.49, -0.56) + Axis 2: (0.63, 0.77, -0.07) + Axis 3: (-0.40, 0.40, 0.83) Rotation applied: x=-45.7°, y=-44.4°, z=-21.0°. diff --git a/800K/text/rot_15.txt b/800K/text/rot_15.txt index 38de97f33bc0042f50d90e80c6491a7d3e07845f..d09ffacc5413322dc2e3950fd888d202ee6a4aa9 100644 --- a/800K/text/rot_15.txt +++ b/800K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-65.13, -17.68, -60.62) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-30.38, -11.67, -35.47) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.71, -0.46, -0.54) - Axis 2: (0.34, -0.46, 0.82) - Axis 3: (-0.62, -0.76, -0.17) + Axis 1: (-0.41, -0.88, 0.22) + Axis 2: (-0.79, 0.22, -0.58) + Axis 3: (-0.46, 0.41, 0.79) Rotation applied: x=-174.8°, y=2.8°, z=-115.6°. diff --git a/800K/text/rot_16.txt b/800K/text/rot_16.txt index 70e5394f9738bd5b7b754c6c8511c129055bbb5e..269c2c9819efae71aa2a70e11dbe87c0d8f6418a 100644 --- a/800K/text/rot_16.txt +++ b/800K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (8.36, 3.22, 90.27) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-1.28, 0.78, 48.12) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.23, 0.04) - Axis 2: (-0.13, 0.71, 0.70) - Axis 3: (-0.19, 0.67, -0.72) + Axis 1: (-0.24, 0.91, -0.33) + Axis 2: (-0.30, -0.39, -0.87) + Axis 3: (0.92, 0.11, -0.37) Rotation applied: x=40.0°, y=-32.9°, z=-84.4°. diff --git a/800K/text/rot_17.txt b/800K/text/rot_17.txt index 7218449b42f766abad3523c9524e96a146dc59cd..61bc11180ba4496008f2ac214e1453b0ac04cfbe 100644 --- a/800K/text/rot_17.txt +++ b/800K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (74.58, 19.99, -47.62) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (37.03, 7.91, -29.72) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.41, -0.79) - Axis 2: (0.84, -0.49, -0.24) - Axis 3: (0.29, 0.77, -0.57) + Axis 1: (-0.11, 0.91, -0.39) + Axis 2: (0.99, 0.05, -0.17) + Axis 3: (0.13, 0.41, 0.90) Rotation applied: x=154.7°, y=36.7°, z=87.6°. diff --git a/800K/text/rot_18.txt b/800K/text/rot_18.txt index f96750b4fb95fa2ecf07c34f4f2b3f05ae07e16a..2fd80fae1148b8d11eb555639990915288ce0e74 100644 --- a/800K/text/rot_18.txt +++ b/800K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-38.86, -81.92, 2.84) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-16.90, -44.70, 5.78) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, -0.19, 0.78) - Axis 2: (-0.22, 0.90, 0.39) - Axis 3: (0.78, 0.40, -0.49) + Axis 1: (-0.80, 0.05, 0.60) + Axis 2: (0.35, 0.85, 0.39) + Axis 3: (-0.50, 0.52, -0.70) Rotation applied: x=-72.8°, y=-41.5°, z=-163.7°. diff --git a/800K/text/rot_19.txt b/800K/text/rot_19.txt index 5dcdf94b3689e73629491bcc3b71a7f545734d01..22d449ce6a8939d738d0983d4551b8b68bc55737 100644 --- a/800K/text/rot_19.txt +++ b/800K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-45.48, -64.14, 45.23) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-19.00, -35.72, 26.10) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.25, -0.42) - Axis 2: (0.20, 0.97, 0.16) - Axis 3: (0.44, 0.06, -0.90) + Axis 1: (-0.31, 0.39, 0.87) + Axis 2: (0.65, 0.75, -0.10) + Axis 3: (0.69, -0.54, 0.49) Rotation applied: x=-42.8°, y=-72.8°, z=154.1°. diff --git a/800K/text/rot_2.txt b/800K/text/rot_2.txt index 37bf8af75373d8184b9a40f4010c2ddb2156b8f5..04d8d81f8258145e1a7cd4c01a3a71c11992548d 100644 --- a/800K/text/rot_2.txt +++ b/800K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (55.64, 48.12, -53.09) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (26.80, 23.08, -32.66) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.37, -0.78) - Axis 2: (-0.86, 0.19, 0.47) - Axis 3: (0.03, -0.91, 0.41) + Axis 1: (-0.41, 0.90, -0.15) + Axis 2: (0.89, 0.35, -0.31) + Axis 3: (0.22, 0.26, 0.94) Rotation applied: x=165.4°, y=23.3°, z=108.2°. diff --git a/800K/text/rot_20.txt b/800K/text/rot_20.txt index b0a0e29fbd94282f00271f497aaaf7f152a93e40..9d7096ce8e114ea0eb41eb736e7e0aa2a6a44cbf 100644 --- a/800K/text/rot_20.txt +++ b/800K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (26.58, -15.79, -85.29) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (19.36, -9.44, -43.05) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.25, -0.38) - Axis 2: (0.45, 0.54, -0.71) - Axis 3: (-0.03, 0.80, 0.59) + Axis 1: (0.19, 0.96, 0.22) + Axis 2: (0.09, 0.20, -0.97) + Axis 3: (0.98, -0.20, 0.05) Rotation applied: x=-114.2°, y=21.4°, z=-87.3°. diff --git a/800K/text/rot_21.txt b/800K/text/rot_21.txt index 7b1d461a82d46f60f1085b73c9c9fc2066d98d35..517a876bd35013d0e772504ab7795ec137638b6a 100644 --- a/800K/text/rot_21.txt +++ b/800K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (10.01, -32.17, -84.23) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (10.07, -19.74, -42.74) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.52, -0.35) - Axis 2: (0.53, 0.27, -0.80) - Axis 3: (0.32, 0.81, 0.49) + Axis 1: (0.53, 0.84, 0.08) + Axis 2: (0.05, 0.07, -1.00) + Axis 3: (0.85, -0.53, 0.01) Rotation applied: x=-118.5°, y=14.3°, z=-109.4°. diff --git a/800K/text/rot_22.txt b/800K/text/rot_22.txt index 3b0eaf59e629b478c72b1c591be0f4d74384eb7d..55630faf1f571bd7787ffe303f5da71cf90255d3 100644 --- a/800K/text/rot_22.txt +++ b/800K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (48.77, 63.47, -42.69) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (28.21, 34.88, -17.48) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, 0.16, 0.88) - Axis 2: (-0.09, 0.99, -0.14) - Axis 3: (0.89, 0.02, -0.46) + Axis 1: (-0.83, 0.43, 0.36) + Axis 2: (-0.14, -0.78, 0.61) + Axis 3: (0.54, 0.46, 0.71) Rotation applied: x=-66.3°, y=17.4°, z=-10.9°. diff --git a/800K/text/rot_23.txt b/800K/text/rot_23.txt index 4ed9a6e441112663133e4f1b097b7168869ddd2a..f42c876dd3b9c7a82cce752c93ef47719c212807 100644 --- a/800K/text/rot_23.txt +++ b/800K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (80.28, -18.68, 37.90) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (39.82, -13.98, 23.17) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.75, 0.48) - Axis 2: (0.46, 0.26, 0.85) - Axis 3: (0.76, -0.61, -0.22) + Axis 1: (-0.48, 0.66, 0.58) + Axis 2: (0.86, 0.22, 0.46) + Axis 3: (-0.17, -0.72, 0.67) Rotation applied: x=3.9°, y=19.7°, z=-52.6°. diff --git a/800K/text/rot_24.txt b/800K/text/rot_24.txt index d14de793c1f6793a07a81803a541602050248858..97da39018c0f371f9818accf4dc381edb4bd6513 100644 --- a/800K/text/rot_24.txt +++ b/800K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-34.40, -38.77, 74.45) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-22.64, -22.34, 36.14) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.36, -0.59) - Axis 2: (-0.68, 0.26, 0.68) - Axis 3: (0.09, -0.89, 0.44) + Axis 1: (0.39, -0.91, 0.09) + Axis 2: (-0.29, -0.03, 0.96) + Axis 3: (0.87, 0.40, 0.28) Rotation applied: x=77.3°, y=-11.1°, z=-81.5°. diff --git a/800K/text/rot_25.txt b/800K/text/rot_25.txt index bc1c7935c5151d71f121c088b9d172da97e61ec3..ce9846cf3aba81b9b801f71be0d7c4023ea7f536 100644 --- a/800K/text/rot_25.txt +++ b/800K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (59.20, 30.79, 61.45) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (35.52, 15.39, 28.62) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.10, 0.71) - Axis 2: (0.61, -0.43, 0.67) - Axis 3: (-0.37, -0.90, -0.24) + Axis 1: (-0.05, -1.00, 0.08) + Axis 2: (0.43, 0.05, 0.90) + Axis 3: (0.90, -0.08, -0.42) Rotation applied: x=83.4°, y=0.6°, z=71.9°. diff --git a/800K/text/rot_26.txt b/800K/text/rot_26.txt index 363a1c408e78a7f249b0cb92ff448ecb601b8151..fbf3a899bc8dd270d433a198f715d009ed6cf012 100644 --- a/800K/text/rot_26.txt +++ b/800K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-59.02, -22.79, -65.01) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-33.02, -6.55, -34.41) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, 0.97, -0.04) - Axis 2: (0.97, 0.25, 0.02) - Axis 3: (-0.02, 0.03, 1.00) + Axis 1: (-0.46, -0.08, 0.89) + Axis 2: (-0.72, -0.56, -0.42) + Axis 3: (-0.52, 0.83, -0.20) Rotation applied: x=-120.9°, y=75.0°, z=36.8°. diff --git a/800K/text/rot_27.txt b/800K/text/rot_27.txt index 82ad99c639ff01a14c48c6702e5056bf41c445b2..0bfbdae667ab68a617d9551cfdb42c3f2a2c30fb 100644 --- a/800K/text/rot_27.txt +++ b/800K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (66.35, -49.87, 36.60) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (33.69, -24.13, 24.51) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.35, 0.89) - Axis 2: (0.95, 0.17, 0.26) - Axis 3: (0.06, -0.92, 0.38) + Axis 1: (-0.37, -0.90, 0.22) + Axis 2: (-0.93, 0.36, -0.07) + Axis 3: (0.01, 0.23, 0.97) Rotation applied: x=-30.1°, y=-25.5°, z=-102.3°. diff --git a/800K/text/rot_28.txt b/800K/text/rot_28.txt index 6d91cdbef7779cb109ae8c4f85bf9fa9747ffadf..1a2f505027cc1789de6f84115ae5cc0509176899 100644 --- a/800K/text/rot_28.txt +++ b/800K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (23.45, 53.42, 69.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (6.88, 29.98, 37.03) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.24, 0.08) - Axis 2: (0.24, 0.97, 0.10) - Axis 3: (0.05, -0.11, 0.99) + Axis 1: (-0.05, -0.53, 0.84) + Axis 2: (0.56, 0.69, 0.47) + Axis 3: (0.83, -0.50, -0.26) Rotation applied: x=47.1°, y=-71.2°, z=-114.6°. diff --git a/800K/text/rot_29.txt b/800K/text/rot_29.txt index 6867fc734e2a33786a717cdb79b4506a9896b9c0..b753db9771cd368be65ea04778fec6d592b42461 100644 --- a/800K/text/rot_29.txt +++ b/800K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-4.40, 15.16, -89.33) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (3.22, 6.39, -47.61) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.35, 0.05) - Axis 2: (-0.25, -0.76, 0.60) - Axis 3: (0.25, 0.55, 0.80) + Axis 1: (-0.34, -0.83, -0.45) + Axis 2: (0.21, -0.53, 0.82) + Axis 3: (0.92, -0.18, -0.36) Rotation applied: x=-139.2°, y=40.1°, z=-102.8°. diff --git a/800K/text/rot_3.txt b/800K/text/rot_3.txt index d868d6284c16c6813162d6df3afd2d7cef383eca..db6fcc6a27979eceb8501fc11fe95fa4cafe2569 100644 --- a/800K/text/rot_3.txt +++ b/800K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-22.48, 86.15, 17.38) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-12.03, 46.48, 3.48) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, -0.12, 0.99) - Axis 2: (0.50, 0.86, 0.06) - Axis 3: (0.86, -0.49, -0.13) + Axis 1: (-0.99, 0.05, 0.10) + Axis 2: (-0.09, -0.89, -0.45) + Axis 3: (0.06, -0.45, 0.89) Rotation applied: x=122.9°, y=1.0°, z=162.5°. diff --git a/800K/text/rot_30.txt b/800K/text/rot_30.txt index 81cd38f3ac9eedc22323c42d61e5db777933c6e3..09fc362811d1327b2db88633698f03d38bf5028b 100644 --- a/800K/text/rot_30.txt +++ b/800K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (80.01, -12.31, -40.94) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (40.68, -11.94, -22.80) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.33, 0.91, 0.25) - Axis 2: (0.88, -0.39, 0.27) - Axis 3: (0.35, 0.13, -0.93) + Axis 1: (0.08, -0.30, 0.95) + Axis 2: (-1.00, -0.04, 0.07) + Axis 3: (-0.01, 0.95, 0.30) Rotation applied: x=102.0°, y=82.6°, z=43.5°. diff --git a/800K/text/rot_31.txt b/800K/text/rot_31.txt index 03c5f5e3a87cc3c27c2ffb40567603abde0678f2..cade198ce65bb6a4bdc65099122adfa78b683dbc 100644 --- a/800K/text/rot_31.txt +++ b/800K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (82.86, 31.37, -19.50) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (44.81, 11.66, -13.18) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.83, 0.54) - Axis 2: (0.91, -0.12, 0.40) - Axis 3: (0.39, 0.55, -0.74) + Axis 1: (0.06, -0.55, 0.83) + Axis 2: (0.89, 0.41, 0.21) + Axis 3: (-0.46, 0.73, 0.51) Rotation applied: x=101.3°, y=61.0°, z=66.5°. diff --git a/800K/text/rot_32.txt b/800K/text/rot_32.txt index 0102ac9d44f73fa87ad7b369b16b02ede5ee3ddf..65d06f1325a93b2acf8016e34cb0adcf4627e689 100644 --- a/800K/text/rot_32.txt +++ b/800K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (16.47, 23.78, -85.98) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (8.20, 6.99, -46.92) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.96, 0.24) - Axis 2: (0.81, 0.01, -0.58) - Axis 3: (-0.56, 0.29, -0.78) + Axis 1: (-0.87, 0.26, -0.43) + Axis 2: (0.50, 0.46, -0.73) + Axis 3: (-0.01, 0.85, 0.53) Rotation applied: x=-153.6°, y=40.5°, z=168.9°. diff --git a/800K/text/rot_33.txt b/800K/text/rot_33.txt index d9a60409d0c847a2c7967a29903ac57927843349..b782bf405eb9a17c7496e5779cbdd8e0e63a74f8 100644 --- a/800K/text/rot_33.txt +++ b/800K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-39.17, -64.78, 49.99) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-18.26, -31.88, 31.11) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, -0.46, -0.80) - Axis 2: (0.30, -0.88, 0.37) - Axis 3: (0.88, 0.10, -0.47) + Axis 1: (-0.92, 0.30, 0.25) + Axis 2: (-0.25, -0.94, 0.23) + Axis 3: (0.30, 0.15, 0.94) Rotation applied: x=-19.8°, y=-28.5°, z=169.2°. diff --git a/800K/text/rot_34.txt b/800K/text/rot_34.txt index e914a5e3698dea3489b56b2f53134d3605db1b33..c5b3e990d39baf46717ff8e869cc6c803a316bf0 100644 --- a/800K/text/rot_34.txt +++ b/800K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (26.74, -29.05, -81.67) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (9.70, -19.08, -43.12) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.59, 0.00) - Axis 2: (-0.55, 0.77, 0.33) - Axis 3: (0.20, -0.27, 0.94) + Axis 1: (0.41, -0.59, 0.70) + Axis 2: (-0.66, 0.33, 0.67) + Axis 3: (0.63, 0.74, 0.25) Rotation applied: x=-129.8°, y=56.9°, z=140.2°. diff --git a/800K/text/rot_35.txt b/800K/text/rot_35.txt index bd65348731303054fc9b555ea5de08e1eb0565e2..295a515f731757c9a913295b11702a4d106d497a 100644 --- a/800K/text/rot_35.txt +++ b/800K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-16.64, -69.88, 55.40) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-13.93, -37.57, 26.69) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.13, -0.51) - Axis 2: (-0.50, -0.11, 0.86) - Axis 3: (0.17, -0.98, -0.03) + Axis 1: (0.38, -0.83, -0.41) + Axis 2: (-0.06, -0.46, 0.88) + Axis 3: (0.92, 0.32, 0.22) Rotation applied: x=67.8°, y=16.9°, z=-80.2°. diff --git a/800K/text/rot_36.txt b/800K/text/rot_36.txt index beaf8ca7924f1ff0e8d212f4686a0ba9f5a8d652..7ceb9bba10ddd963cee93d9ee0af39d4955c3358 100644 --- a/800K/text/rot_36.txt +++ b/800K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (3.70, 43.43, 79.56) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-3.83, 22.73, 42.27) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.11, 0.05) - Axis 2: (-0.09, 0.95, 0.29) - Axis 3: (-0.08, 0.28, -0.96) + Axis 1: (-0.12, 0.68, -0.73) + Axis 2: (-0.29, -0.72, -0.63) + Axis 3: (0.95, -0.14, -0.28) Rotation applied: x=46.1°, y=-59.9°, z=-94.3°. diff --git a/800K/text/rot_37.txt b/800K/text/rot_37.txt index c4041babb030a898d26687f141cb2a7b814cf2eb..3d8ec3feff0974a363a7e4e4a03c615249a8caf5 100644 --- a/800K/text/rot_37.txt +++ b/800K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (7.59, -8.99, 89.95) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (0.37, -0.29, 48.14) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.68, -0.73, -0.08) - Axis 2: (0.55, 0.44, 0.71) - Axis 3: (-0.48, -0.52, 0.70) + Axis 1: (-0.67, -0.67, 0.31) + Axis 2: (0.49, -0.10, 0.86) + Axis 3: (-0.55, 0.73, 0.40) Rotation applied: x=37.7°, y=-32.0°, z=-143.2°. diff --git a/800K/text/rot_38.txt b/800K/text/rot_38.txt index 76ab7540cdaec7bfaa3575e8e525ab56fa5f4a80..47a15aa6dfedd85fc0cb30ab1af72093bb8f7566 100644 --- a/800K/text/rot_38.txt +++ b/800K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-66.75, -61.42, -1.40) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-39.06, -28.11, -1.31) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.76, -0.16) - Axis 2: (0.63, 0.37, -0.68) - Axis 3: (0.46, 0.53, 0.71) + Axis 1: (0.12, 0.32, 0.94) + Axis 2: (0.51, 0.79, -0.33) + Axis 3: (0.85, -0.52, 0.06) Rotation applied: x=43.9°, y=59.6°, z=-139.5°. diff --git a/800K/text/rot_39.txt b/800K/text/rot_39.txt index 75a5698f75b3f45b1ee03428d9b460b9623b1b23..307d2119574237c473ddbe9475db851b8c62b72b 100644 --- a/800K/text/rot_39.txt +++ b/800K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (73.94, -32.27, -41.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (36.69, -22.33, -21.74) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.89, -0.02) - Axis 2: (-0.84, 0.44, -0.31) - Axis 3: (-0.28, 0.13, 0.95) + Axis 1: (-0.12, 0.09, -0.99) + Axis 2: (0.98, -0.12, -0.14) + Axis 3: (0.14, 0.99, 0.08) Rotation applied: x=-16.2°, y=81.8°, z=-82.3°. diff --git a/800K/text/rot_4.txt b/800K/text/rot_4.txt index 606a22057ef03dab1a2cca4baed30df26196be36..17226c7b13283f618ed1c8b21d430c06d7fe8552 100644 --- a/800K/text/rot_4.txt +++ b/800K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-77.65, 37.02, -28.80) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-38.10, 21.96, -19.60) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.35, 0.78) - Axis 2: (-0.44, 0.89, 0.11) - Axis 3: (0.74, 0.29, 0.61) + Axis 1: (-0.47, -0.66, -0.59) + Axis 2: (-0.85, 0.51, 0.10) + Axis 3: (-0.24, -0.55, 0.80) Rotation applied: x=131.0°, y=46.1°, z=-141.6°. diff --git a/800K/text/rot_40.txt b/800K/text/rot_40.txt index e95516aa8207dba8be68a9fe8a12d6097951f1ac..cf5402adb4f56a779a98d994c64edab9854c1187 100644 --- a/800K/text/rot_40.txt +++ b/800K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (43.61, -78.82, -10.71) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (21.46, -43.09, -0.28) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.25, 0.91) - Axis 2: (0.91, -0.34, 0.25) - Axis 3: (-0.25, -0.91, -0.34) + Axis 1: (-0.63, -0.65, -0.43) + Axis 2: (-0.78, 0.58, 0.25) + Axis 3: (-0.09, -0.49, 0.87) Rotation applied: x=-42.1°, y=15.6°, z=-120.5°. diff --git a/800K/text/rot_41.txt b/800K/text/rot_41.txt index 47d68e4b052202646e96a51a57560339d66fae23..d10be6ed1c675a9bf3f9e39af803883f04c27dcd 100644 --- a/800K/text/rot_41.txt +++ b/800K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (32.13, -62.98, -56.83) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (19.18, -29.02, -33.28) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, -0.75, 0.50) - Axis 2: (0.32, 0.40, 0.86) - Axis 3: (0.85, -0.53, -0.07) + Axis 1: (-0.90, 0.30, -0.33) + Axis 2: (0.06, 0.81, 0.58) + Axis 3: (0.44, 0.50, -0.75) Rotation applied: x=-173.1°, y=-3.5°, z=-18.6°. diff --git a/800K/text/rot_42.txt b/800K/text/rot_42.txt index 3217b1fed8adb869ec757dcf3127e2f7a21ab071..91fc7965d92df48d399f070430aaef795f133c1d 100644 --- a/800K/text/rot_42.txt +++ b/800K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-9.23, 89.60, 10.78) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-1.99, 48.09, 0.74) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.10, 0.89) - Axis 2: (0.58, 0.73, 0.37) - Axis 3: (0.69, -0.68, 0.27) + Axis 1: (-0.88, 0.28, -0.39) + Axis 2: (0.05, 0.86, 0.50) + Axis 3: (0.48, 0.42, -0.77) Rotation applied: x=108.5°, y=27.2°, z=145.5°. diff --git a/800K/text/rot_43.txt b/800K/text/rot_43.txt index 91e7fb3a090218c9b347b21c7060066bc7c8e96c..2e94c31ced3904bb89f16e8e814a5e80372dff97 100644 --- a/800K/text/rot_43.txt +++ b/800K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (78.37, -15.11, 43.11) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (43.12, -11.16, 18.26) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, 0.49, 0.82) - Axis 2: (-0.36, 0.74, -0.57) - Axis 3: (0.88, 0.46, 0.04) + Axis 1: (-0.63, -0.75, 0.21) + Axis 2: (0.57, -0.26, 0.78) + Axis 3: (0.53, -0.61, -0.59) Rotation applied: x=93.1°, y=11.2°, z=34.0°. diff --git a/800K/text/rot_44.txt b/800K/text/rot_44.txt index e36b3667aa5d0051def4a2682652619a96a0280c..39c0add73a2e0d734dae4fdb76ea697cf6143790 100644 --- a/800K/text/rot_44.txt +++ b/800K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (23.08, 34.42, 80.70) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (6.58, 19.14, 43.68) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.09, 0.18) - Axis 2: (-0.15, -0.92, -0.36) - Axis 3: (0.13, -0.38, 0.92) + Axis 1: (0.06, -0.75, 0.66) + Axis 2: (0.52, 0.59, 0.62) + Axis 3: (0.85, -0.30, -0.42) Rotation applied: x=30.8°, y=-56.1°, z=-93.5°. diff --git a/800K/text/rot_45.txt b/800K/text/rot_45.txt index 5abf4946a803ff2e1669dff771dd103a425c9815..514e3010ff346767a9c073f8179d4f19d166c903 100644 --- a/800K/text/rot_45.txt +++ b/800K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-18.58, -34.99, -81.61) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-4.66, -21.12, -43.01) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.49, -0.07) - Axis 2: (-0.22, -0.25, 0.94) - Axis 3: (0.45, 0.83, 0.33) + Axis 1: (-0.51, -0.85, 0.13) + Axis 2: (0.29, -0.03, 0.96) + Axis 3: (0.81, -0.52, -0.27) Rotation applied: x=-136.8°, y=5.5°, z=-111.7°. diff --git a/800K/text/rot_46.txt b/800K/text/rot_46.txt index 4a1c7cda0e570f4f8e012282a24784667b58abd0..1dcf85836573d943c9a49939e7bd12024152ab10 100644 --- a/800K/text/rot_46.txt +++ b/800K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-4.04, -87.17, -24.78) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-6.70, -46.70, -9.59) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.06, 0.56) - Axis 2: (0.33, -0.86, 0.39) - Axis 3: (0.46, 0.51, 0.73) + Axis 1: (-0.55, -0.07, -0.83) + Axis 2: (-0.37, 0.91, 0.17) + Axis 3: (0.75, 0.40, -0.53) Rotation applied: x=-33.9°, y=46.0°, z=-153.9°. diff --git a/800K/text/rot_47.txt b/800K/text/rot_47.txt index fee50539446873471848113f6f46419d157662bd..024035ce8afbb6b3e0e4da97d46158850a07f204 100644 --- a/800K/text/rot_47.txt +++ b/800K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (30.66, 18.73, -83.29) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (15.26, 15.51, -42.94) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.97, 0.24) - Axis 2: (-0.43, 0.17, -0.89) - Axis 3: (0.90, 0.20, -0.40) + Axis 1: (-0.99, -0.09, -0.04) + Axis 2: (-0.05, 0.11, 0.99) + Axis 3: (-0.09, 0.99, -0.11) Rotation applied: x=-126.8°, y=8.8°, z=16.6°. diff --git a/800K/text/rot_48.txt b/800K/text/rot_48.txt index a42d4a6f128e781b434cd73b2a459e5b338e015b..3a6773a8ffecd826c754a1fd32d2e61897599d23 100644 --- a/800K/text/rot_48.txt +++ b/800K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (84.21, 33.71, 1.43) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (42.89, 21.61, -3.30) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.69, -0.65) - Axis 2: (0.82, -0.14, -0.55) - Axis 3: (-0.47, -0.71, -0.52) + Axis 1: (-0.05, -0.69, -0.72) + Axis 2: (-1.00, 0.05, 0.02) + Axis 3: (-0.02, -0.72, 0.69) Rotation applied: x=158.0°, y=-32.7°, z=74.5°. diff --git a/800K/text/rot_49.txt b/800K/text/rot_49.txt index 3442cdb9b1fefbb655978915c9a41502575c2ccb..437f359c7ee720c5a55d6f03c6dfc8b19efe1c9a 100644 --- a/800K/text/rot_49.txt +++ b/800K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-58.85, 16.51, -67.03) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-26.74, 10.96, -38.50) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.32, 0.53) - Axis 2: (-0.53, 0.80, -0.29) - Axis 3: (0.33, 0.51, 0.79) + Axis 1: (0.07, 0.82, 0.57) + Axis 2: (0.85, -0.35, 0.40) + Axis 3: (0.52, 0.46, -0.72) Rotation applied: x=174.9°, y=50.3°, z=-98.9°. diff --git a/800K/text/rot_5.txt b/800K/text/rot_5.txt index d4b587b8e77da94808dc3970d9922e04e6540708..bdc92d2ce1ffd5a49b249eb1383421779988d9f4 100644 --- a/800K/text/rot_5.txt +++ b/800K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-75.99, -12.99, 47.80) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-36.99, -6.58, 30.10) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.56, 0.12, 0.82) - Axis 2: (0.44, 0.79, -0.42) - Axis 3: (0.70, -0.60, -0.39) + Axis 1: (-0.43, 0.89, 0.15) + Axis 2: (0.86, 0.46, -0.23) + Axis 3: (0.28, -0.03, 0.96) Rotation applied: x=-19.3°, y=-23.1°, z=123.2°. diff --git a/800K/text/rot_50.txt b/800K/text/rot_50.txt index cba31c75bc683c235372c22588ea9cf025acd428..491ee89dfb563c553acb39855b82e41c2d43b717 100644 --- a/800K/text/rot_50.txt +++ b/800K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-36.73, -64.45, -52.21) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-20.67, -37.03, -22.79) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, -0.46, 0.85) - Axis 2: (-0.32, 0.87, 0.37) - Axis 3: (0.91, 0.17, 0.38) + Axis 1: (-0.95, 0.24, -0.18) + Axis 2: (0.02, 0.65, 0.76) + Axis 3: (0.30, 0.72, -0.62) Rotation applied: x=-79.0°, y=9.7°, z=-178.2°. diff --git a/800K/text/rot_51.txt b/800K/text/rot_51.txt index 2d792053f28da06116a35d59df7fd50d496e6208..4904485bbfb39128d18071f698ccb668a5e55981 100644 --- a/800K/text/rot_51.txt +++ b/800K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (41.05, -69.82, -40.85) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (23.21, -33.31, -25.87) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.65, 0.69) - Axis 2: (0.26, 0.64, 0.72) - Axis 3: (0.92, -0.40, 0.03) + Axis 1: (-0.93, 0.07, -0.36) + Axis 2: (-0.06, 0.93, 0.36) + Axis 3: (0.36, 0.36, -0.86) Rotation applied: x=172.5°, y=-5.6°, z=-8.8°. diff --git a/800K/text/rot_52.txt b/800K/text/rot_52.txt index fe8061c90b00485831ba0a20ac97224d462d5f58..02ead80d2adb3768be1fc080ad36f7429e9e5bcd 100644 --- a/800K/text/rot_52.txt +++ b/800K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-85.22, 3.09, -30.94) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-43.78, 6.69, -18.88) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.26, 0.84, -0.48) - Axis 2: (0.84, -0.44, -0.30) - Axis 3: (-0.47, -0.33, -0.82) + Axis 1: (0.04, 0.50, 0.87) + Axis 2: (1.00, 0.05, -0.08) + Axis 3: (-0.08, 0.87, -0.49) Rotation applied: x=111.1°, y=67.8°, z=-126.8°. diff --git a/800K/text/rot_53.txt b/800K/text/rot_53.txt index d92a314de0fee9ac43c6f36bc8aa3d012befa8fc..6d566877e995451d717ee2a57ab8acea391cf04c 100644 --- a/800K/text/rot_53.txt +++ b/800K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (8.30, -90.30, -2.34) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (3.87, -47.77, 4.53) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.01, 0.99) - Axis 2: (0.76, -0.64, 0.13) - Axis 3: (0.64, 0.77, 0.09) + Axis 1: (-0.91, -0.40, -0.15) + Axis 2: (-0.42, 0.87, 0.27) + Axis 3: (-0.02, -0.30, 0.95) Rotation applied: x=-45.8°, y=-0.8°, z=-143.5°. diff --git a/800K/text/rot_54.txt b/800K/text/rot_54.txt index 68cd94826bc3ee0d09335dd9a4792d1fb6fed84a..86679fd62cc324178c18106760fabd5d6b8dccc6 100644 --- a/800K/text/rot_54.txt +++ b/800K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (16.64, 19.51, 87.01) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (8.58, 15.93, 44.61) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.96, -0.25) - Axis 2: (0.82, 0.23, 0.53) - Axis 3: (0.56, -0.15, -0.81) + Axis 1: (-0.87, 0.02, 0.49) + Axis 2: (0.49, -0.07, 0.87) + Axis 3: (-0.05, -1.00, -0.05) Rotation applied: x=64.0°, y=-39.3°, z=163.6°. diff --git a/800K/text/rot_55.txt b/800K/text/rot_55.txt index ee9194d19b5c1532810cf971058a3080de74bdb2..0440079690ed77bd0f583a95b114c6613bee0c36 100644 --- a/800K/text/rot_55.txt +++ b/800K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-53.86, -48.47, 54.57) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-32.23, -26.08, 24.47) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.12, -0.79) - Axis 2: (0.79, -0.21, -0.57) - Axis 3: (0.09, 0.97, -0.22) + Axis 1: (0.28, -0.96, -0.05) + Axis 2: (-0.50, -0.19, 0.84) + Axis 3: (0.82, 0.21, 0.53) Rotation applied: x=90.7°, y=1.1°, z=-89.6°. diff --git a/800K/text/rot_56.txt b/800K/text/rot_56.txt index 9b22aaa1f247678420dcb456ef167c22c038e07e..fa049a149ed97c23bc586341abf2ad90bad263b4 100644 --- a/800K/text/rot_56.txt +++ b/800K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-36.97, -82.33, 9.18) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-24.67, -40.95, 5.66) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.46, 0.07) - Axis 2: (-0.24, -0.58, 0.78) - Axis 3: (0.40, 0.67, 0.63) + Axis 1: (0.24, 0.34, 0.91) + Axis 2: (0.07, 0.93, -0.37) + Axis 3: (0.97, -0.15, -0.20) Rotation applied: x=22.4°, y=50.2°, z=-134.7°. diff --git a/800K/text/rot_57.txt b/800K/text/rot_57.txt index 3534b536b57e3f2fe0e1c719f613a3d1459b5df1..24ac50acf58b2169c0f12ef9dfe3ff15ca7d8720 100644 --- a/800K/text/rot_57.txt +++ b/800K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (42.89, -79.81, -4.52) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (20.10, -43.10, -7.50) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, 0.10, 0.91) - Axis 2: (0.25, 0.94, -0.22) - Axis 3: (0.88, -0.31, -0.36) + Axis 1: (-0.90, -0.15, 0.41) + Axis 2: (-0.30, 0.89, -0.34) + Axis 3: (-0.31, -0.43, -0.85) Rotation applied: x=119.3°, y=30.8°, z=-6.8°. diff --git a/800K/text/rot_58.txt b/800K/text/rot_58.txt index a7d9709140c97469e624c509957c4132c2b0ca78..df370ea186f3cfce6f5d28834f4713b992844214 100644 --- a/800K/text/rot_58.txt +++ b/800K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (1.12, 67.77, 60.29) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-4.12, 37.98, 29.29) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.32, -0.42) - Axis 2: (0.35, 0.94, -0.00) - Axis 3: (0.39, -0.15, -0.91) + Axis 1: (-0.50, -0.29, 0.81) + Axis 2: (0.42, 0.74, 0.52) + Axis 3: (0.76, -0.60, 0.25) Rotation applied: x=107.1°, y=-55.1°, z=-177.3°. diff --git a/800K/text/rot_59.txt b/800K/text/rot_59.txt index 7549cb9362e304402bca216203eff50e2f6c2787..30df8924634f7f6191c7817a5fa9c951672e2307 100644 --- a/800K/text/rot_59.txt +++ b/800K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (38.24, 80.09, -18.78) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (14.96, 44.34, -11.31) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.34, -0.17) - Axis 2: (-0.32, -0.45, 0.83) - Axis 3: (0.21, 0.83, 0.53) + Axis 1: (0.05, 0.53, 0.84) + Axis 2: (0.67, 0.61, -0.42) + Axis 3: (0.74, -0.59, 0.33) Rotation applied: x=-162.5°, y=-42.2°, z=89.5°. diff --git a/800K/text/rot_6.txt b/800K/text/rot_6.txt index cd6f5d534393090dd9ef9b3872a232d6f9c0100b..db9b8a736595c5737315fe75f462ef5d01cd81af 100644 --- a/800K/text/rot_6.txt +++ b/800K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (3.47, -47.06, 77.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (4.07, -20.19, 43.51) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.84, -0.43) - Axis 2: (0.71, -0.52, 0.48) - Axis 3: (0.63, 0.15, -0.76) + Axis 1: (-0.88, 0.09, 0.46) + Axis 2: (0.22, -0.79, 0.57) + Axis 3: (0.42, 0.61, 0.68) Rotation applied: x=9.7°, y=-43.4°, z=173.7°. diff --git a/800K/text/rot_60.txt b/800K/text/rot_60.txt index 963b7240aa0265ed338490909d6ba273121c5ad0..c074192e09347bf87b22310a411bf37ba875f20a 100644 --- a/800K/text/rot_60.txt +++ b/800K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (72.40, -6.78, -54.23) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (41.44, -1.15, -24.48) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.36, 0.76) - Axis 2: (0.47, 0.62, -0.63) - Axis 3: (0.70, -0.70, -0.16) + Axis 1: (0.41, -0.90, 0.13) + Axis 2: (-0.51, -0.11, 0.86) + Axis 3: (0.76, 0.41, 0.50) Rotation applied: x=-92.4°, y=-4.8°, z=-50.0°. diff --git a/800K/text/rot_61.txt b/800K/text/rot_61.txt index 155500e1c6171ad72b145a50b96ab1c74a6acaa0..d29f2295625b8d3cb097ca0c7676e6065bdfc65b 100644 --- a/800K/text/rot_61.txt +++ b/800K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (16.61, 47.22, 75.65) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (4.68, 21.85, 42.64) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.59, 0.45) - Axis 2: (-0.41, 0.80, 0.44) - Axis 3: (-0.62, 0.10, -0.78) + Axis 1: (-0.75, 0.44, -0.49) + Axis 2: (0.14, 0.83, 0.54) + Axis 3: (0.65, 0.33, -0.68) Rotation applied: x=7.1°, y=-45.4°, z=-30.6°. diff --git a/800K/text/rot_62.txt b/800K/text/rot_62.txt index 695dfdf333107e7682032106a416cc4e5d484c6c..489fcb78043719c343b5501fa0103b4c04e26585 100644 --- a/800K/text/rot_62.txt +++ b/800K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (36.87, 61.70, -55.34) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (20.15, 36.09, -24.67) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.55, 0.82) - Axis 2: (-0.34, 0.81, -0.48) - Axis 3: (0.93, 0.20, -0.32) + Axis 1: (-0.98, 0.19, 0.08) + Axis 2: (-0.04, -0.57, 0.82) + Axis 3: (0.20, 0.80, 0.57) Rotation applied: x=-84.8°, y=5.4°, z=4.9°. diff --git a/800K/text/rot_63.txt b/800K/text/rot_63.txt index 9f6c44e8cfec4f0a1660ebae3bb767eede1e5529..b8353afd5f2ff113822086bafbb8a20d89e740e4 100644 --- a/800K/text/rot_63.txt +++ b/800K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-34.00, -83.99, -4.27) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-19.12, -43.48, -7.86) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.16, 0.98) - Axis 2: (0.92, 0.39, -0.05) - Axis 3: (-0.38, 0.91, 0.20) + Axis 1: (-0.75, 0.64, 0.19) + Axis 2: (0.57, 0.76, -0.30) + Axis 3: (0.34, 0.11, 0.93) Rotation applied: x=127.6°, y=19.3°, z=-54.3°. diff --git a/800K/text/rot_64.txt b/800K/text/rot_64.txt index 9fa2de4f848ef1909a93ac67d162b8a9b768f5b9..ecbc3e85ff0a44c3668b29dda9fad6c7171d107b 100644 --- a/800K/text/rot_64.txt +++ b/800K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-81.55, -25.33, 30.61) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-42.02, -18.72, 14.19) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, -0.93, -0.29) - Axis 2: (0.91, 0.10, 0.41) - Axis 3: (-0.35, -0.36, 0.86) + Axis 1: (-0.09, 0.27, -0.96) + Axis 2: (0.99, -0.08, -0.12) + Axis 3: (0.11, 0.96, 0.26) Rotation applied: x=154.4°, y=-62.5°, z=-103.0°. diff --git a/800K/text/rot_65.txt b/800K/text/rot_65.txt index e0efeff2c324ee135fbfd90a0d228934bd43a348..aa9bf198607e037574c0b2c61325179b5085b3c6 100644 --- a/800K/text/rot_65.txt +++ b/800K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-86.43, 24.29, 13.00) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-46.67, 11.73, 1.28) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.26, 0.95) - Axis 2: (-0.53, 0.84, -0.14) - Axis 3: (0.84, 0.48, -0.27) + Axis 1: (-0.51, -0.80, 0.32) + Axis 2: (-0.74, 0.60, 0.32) + Axis 3: (0.44, 0.07, 0.89) Rotation applied: x=132.6°, y=-9.7°, z=-136.1°. diff --git a/800K/text/rot_66.txt b/800K/text/rot_66.txt index 737af3df3cf4e7d246aa81f7f46cb7bcbdc11273..b5d024ba5cece43ae07031ae740bc3f7238561aa 100644 --- a/800K/text/rot_66.txt +++ b/800K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-26.99, 14.02, 85.46) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-19.51, 8.76, 43.13) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.16, -0.37) - Axis 2: (-0.09, 0.80, 0.59) - Axis 3: (0.40, 0.57, -0.72) + Axis 1: (-0.30, -0.87, 0.38) + Axis 2: (0.07, 0.38, 0.92) + Axis 3: (0.95, -0.31, 0.06) Rotation applied: x=69.3°, y=-31.0°, z=-124.2°. diff --git a/800K/text/rot_67.txt b/800K/text/rot_67.txt index eb832845642b042e9193495c9183937f3b1f884c..9914c967bfaf3a247c4a822894f33dd9f93863ab 100644 --- a/800K/text/rot_67.txt +++ b/800K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-21.62, -83.26, 28.79) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-17.01, -42.54, 14.77) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.26, -0.15) - Axis 2: (-0.24, -0.40, 0.88) - Axis 3: (0.17, 0.88, 0.44) + Axis 1: (-0.03, -0.61, -0.79) + Axis 2: (0.05, -0.79, 0.61) + Axis 3: (1.00, 0.02, -0.06) Rotation applied: x=42.9°, y=40.2°, z=-107.7°. diff --git a/800K/text/rot_68.txt b/800K/text/rot_68.txt index 4c202fe351ca7079d3262de3cc6b1a472b62b46e..7858817a9386b3cfbb381c045917371ca44fe38e 100644 --- a/800K/text/rot_68.txt +++ b/800K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-67.84, 23.23, -55.57) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-32.32, 16.15, -31.81) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.61, 0.45) - Axis 2: (-0.69, 0.72, -0.01) - Axis 3: (0.32, 0.31, 0.89) + Axis 1: (-0.02, 0.61, 0.79) + Axis 2: (0.94, -0.27, 0.23) + Axis 3: (0.35, 0.75, -0.57) Rotation applied: x=160.4°, y=67.1°, z=-100.3°. diff --git a/800K/text/rot_69.txt b/800K/text/rot_69.txt index b0f8b6631d14b041f760604a52c6a3e34ac94baa..93bbb4973b5c0e6ff896260d1c920c1aaa8e324c 100644 --- a/800K/text/rot_69.txt +++ b/800K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (57.53, 65.88, 24.07) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (32.68, 34.57, 7.40) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.02, 0.94) - Axis 2: (-0.94, -0.03, -0.33) - Axis 3: (-0.02, 1.00, -0.02) + Axis 1: (-0.44, 0.88, -0.16) + Axis 2: (-0.67, -0.45, -0.59) + Axis 3: (0.59, 0.15, -0.79) Rotation applied: x=109.3°, y=12.9°, z=101.0°. diff --git a/800K/text/rot_7.txt b/800K/text/rot_7.txt index 3ab977a6a08f990245e3d2b3b0424479f4b13ab8..8228bbd6285070272df9ac50a59f3267573ce522 100644 --- a/800K/text/rot_7.txt +++ b/800K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-28.94, -32.96, 79.41) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-10.83, -14.76, 44.52) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.52, -0.42) - Axis 2: (0.24, -0.79, 0.56) - Axis 3: (-0.63, 0.32, 0.71) + Axis 1: (-0.68, 0.63, 0.38) + Axis 2: (-0.32, -0.71, 0.62) + Axis 3: (0.66, 0.30, 0.68) Rotation applied: x=12.1°, y=-38.0°, z=135.6°. diff --git a/800K/text/rot_70.txt b/800K/text/rot_70.txt index 6913873d5b0e901c6f3d02b24d5c811326f06c66..c2a197ae46c87aa6d708ce9824e871ef699a4bdc 100644 --- a/800K/text/rot_70.txt +++ b/800K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (39.85, -54.93, 60.20) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (24.39, -31.06, 27.54) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.28, 0.74) - Axis 2: (0.12, 0.96, -0.27) - Axis 3: (0.79, 0.07, 0.61) + Axis 1: (-0.75, -0.50, -0.43) + Axis 2: (0.02, -0.68, 0.74) + Axis 3: (-0.66, 0.54, 0.52) Rotation applied: x=101.7°, y=-25.7°, z=16.0°. diff --git a/800K/text/rot_71.txt b/800K/text/rot_71.txt index b982a298a3c0c3071ff95208b3d6eeef6098a9c8..219e9b8523e62a3e628b5ed95f1c0fbbc51a4ffa 100644 --- a/800K/text/rot_71.txt +++ b/800K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-35.31, 27.12, 79.04) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-21.63, 18.37, 38.88) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, 0.64, -0.53) - Axis 2: (-0.21, -0.72, -0.66) - Axis 3: (0.81, 0.25, -0.54) + Axis 1: (-0.81, -0.55, 0.19) + Axis 2: (0.03, 0.28, 0.96) + Axis 3: (-0.58, 0.78, -0.21) Rotation applied: x=75.2°, y=-17.6°, z=-160.6°. diff --git a/800K/text/rot_72.txt b/800K/text/rot_72.txt index 0d0af96bb40a008f7c983e2e568e15e7bea97355..d7c2fa214846f5a3f0ac17ddb27cd411d4f71bbd 100644 --- a/800K/text/rot_72.txt +++ b/800K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-85.60, 14.52, 26.30) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-45.72, 2.00, 14.95) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.97, 0.24) - Axis 2: (0.89, 0.07, 0.44) - Axis 3: (-0.45, 0.23, 0.87) + Axis 1: (0.00, 0.24, 0.97) + Axis 2: (0.93, -0.36, 0.09) + Axis 3: (0.38, 0.90, -0.23) Rotation applied: x=-117.0°, y=-75.1°, z=155.6°. diff --git a/800K/text/rot_73.txt b/800K/text/rot_73.txt index d188baba902a5ea5953f101ee3c3de183156888c..9353e4d754fb088cfc4c00f9612a62f57fb99be1 100644 --- a/800K/text/rot_73.txt +++ b/800K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (73.52, 38.85, 36.26) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (42.00, 16.13, 17.12) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.74, 0.42) - Axis 2: (-0.51, 0.12, -0.85) - Axis 3: (0.68, 0.67, -0.31) + Axis 1: (-0.37, -0.65, 0.66) + Axis 2: (0.53, 0.43, 0.73) + Axis 3: (0.76, -0.62, -0.19) Rotation applied: x=62.9°, y=33.4°, z=43.2°. diff --git a/800K/text/rot_74.txt b/800K/text/rot_74.txt index 8d3913e9b19c58283e78fe6f6b9c62d9b0b36754..90a5f404ed01497ef5e3b7f6f447332b7ff6ae00 100644 --- a/800K/text/rot_74.txt +++ b/800K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (34.21, -40.64, -73.54) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (12.66, -22.44, -40.66) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.10, -0.32) - Axis 2: (0.18, -0.95, -0.26) - Axis 3: (-0.28, -0.30, 0.91) + Axis 1: (-0.17, -0.70, 0.70) + Axis 2: (-0.59, 0.64, 0.49) + Axis 3: (0.79, 0.33, 0.53) Rotation applied: x=-166.1°, y=59.8°, z=78.3°. diff --git a/800K/text/rot_75.txt b/800K/text/rot_75.txt index 5ed6e955e80b3812204d9ce980f97dfadb770cbe..fec4c2dfc5b0caeb72ef435f87c03ecd5c37c147 100644 --- a/800K/text/rot_75.txt +++ b/800K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (16.25, -76.87, 45.35) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (14.25, -39.72, 23.17) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.21, 0.09) - Axis 2: (-0.18, 0.95, 0.26) - Axis 3: (-0.15, 0.24, -0.96) + Axis 1: (0.04, 0.21, 0.98) + Axis 2: (0.12, 0.97, -0.21) + Axis 3: (0.99, -0.12, -0.01) Rotation applied: x=137.8°, y=-76.8°, z=2.8°. diff --git a/800K/text/rot_76.txt b/800K/text/rot_76.txt index bc9d373856eae1b2b8c83bece3dc6da10532b4c8..ed6e10cba0ee8f9a71ec5ad1367e5dfb2ce557a3 100644 --- a/800K/text/rot_76.txt +++ b/800K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-21.60, -84.17, 26.05) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-16.35, -42.38, 15.94) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.38, 0.31) - Axis 2: (0.08, -0.51, 0.85) - Axis 3: (0.48, 0.77, 0.42) + Axis 1: (-0.46, -0.46, -0.76) + Axis 2: (0.16, -0.88, 0.44) + Axis 3: (0.88, -0.07, -0.48) Rotation applied: x=10.6°, y=33.8°, z=-135.9°. diff --git a/800K/text/rot_77.txt b/800K/text/rot_77.txt index 41be26c5eab46a3c4a6df1b21e5ed95de49d0c88..7866e83034b3562d425acb8c0dff6eff010d859b 100644 --- a/800K/text/rot_77.txt +++ b/800K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-10.45, -4.92, 89.98) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-2.97, -7.80, 47.41) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, -0.86, -0.04) - Axis 2: (-0.67, -0.42, 0.61) - Axis 3: (0.54, 0.28, 0.79) + Axis 1: (-0.78, -0.44, -0.44) + Axis 2: (-0.51, 0.06, 0.86) + Axis 3: (0.36, -0.89, 0.27) Rotation applied: x=47.4°, y=-38.5°, z=18.4°. diff --git a/800K/text/rot_78.txt b/800K/text/rot_78.txt index 2f23df768f5e7b02c9c81e868cb9b2f5897b3c54..e2f57d43ea6d64bdddccc7a8b186b7f36fa2e6fd 100644 --- a/800K/text/rot_78.txt +++ b/800K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (86.04, 4.48, 28.39) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (44.18, 7.34, 17.67) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, -0.82, -0.51) - Axis 2: (0.82, 0.47, -0.32) - Axis 3: (0.50, -0.33, 0.80) + Axis 1: (-0.08, 0.51, -0.86) + Axis 2: (0.99, -0.03, -0.11) + Axis 3: (0.08, 0.86, 0.51) Rotation applied: x=-70.7°, y=-65.8°, z=-50.3°. diff --git a/800K/text/rot_79.txt b/800K/text/rot_79.txt index 8bce938f10b6033bd2cab2bed1561ba9d03540d7..e3e077b57278c1fe9c4b26e3eb7fa1ec8f39bf06 100644 --- a/800K/text/rot_79.txt +++ b/800K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-77.01, 37.83, 29.47) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-37.77, 22.03, 20.14) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.39, -0.74) - Axis 2: (-0.71, -0.26, 0.66) - Axis 3: (0.45, -0.88, 0.14) + Axis 1: (0.09, -0.90, 0.42) + Axis 2: (0.97, -0.01, -0.24) + Axis 3: (0.22, 0.43, 0.87) Rotation applied: x=-13.7°, y=10.4°, z=102.2°. diff --git a/800K/text/rot_8.txt b/800K/text/rot_8.txt index ae3727d62be9b6e282f5d5ea3facb6e2267ff9a4..f5fee972ecbd17898f141765af219c0e4c36df33 100644 --- a/800K/text/rot_8.txt +++ b/800K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (73.29, 2.26, 53.41) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (35.51, 3.77, 32.28) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.38, 0.71) - Axis 2: (-0.70, -0.69, -0.21) - Axis 3: (-0.40, 0.62, -0.67) + Axis 1: (0.05, -0.86, 0.50) + Axis 2: (0.96, 0.19, 0.22) + Axis 3: (-0.28, 0.47, 0.84) Rotation applied: x=-21.8°, y=-44.2°, z=-77.5°. diff --git a/800K/text/rot_80.txt b/800K/text/rot_80.txt index b2df0e5dee7fa7d54464a72348fb2b24c3f8e87d..fc67792b1e591b5d876b362fab37d91fb335876f 100644 --- a/800K/text/rot_80.txt +++ b/800K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-77.80, 26.98, -38.05) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-43.88, 10.30, -16.91) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, -0.64, 0.61) - Axis 2: (0.56, 0.32, 0.76) - Axis 3: (0.69, -0.69, -0.21) + Axis 1: (-0.36, 0.77, 0.53) + Axis 2: (-0.60, 0.24, -0.76) + Axis 3: (0.71, 0.59, -0.38) Rotation applied: x=-103.2°, y=-27.2°, z=132.5°. diff --git a/800K/text/rot_81.txt b/800K/text/rot_81.txt index b9d2170b1a21f26779b9d221bc866e99d2699568..254607667ae531e4add56b36c08ab2c13407417f 100644 --- a/800K/text/rot_81.txt +++ b/800K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (13.95, -83.54, -32.49) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (3.07, -46.02, -13.78) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.28, 0.54) - Axis 2: (-0.51, 0.80, -0.31) - Axis 3: (0.35, 0.52, 0.78) + Axis 1: (-0.53, -0.11, -0.84) + Axis 2: (-0.55, 0.80, 0.25) + Axis 3: (0.64, 0.59, -0.48) Rotation applied: x=-40.5°, y=48.6°, z=-146.7°. diff --git a/800K/text/rot_82.txt b/800K/text/rot_82.txt index cd507e2056a8b9c41d71608ccd058689fbb831e8..86ea8ec78e8f55103fff5a00a5e264ad0fa422ad 100644 --- a/800K/text/rot_82.txt +++ b/800K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (15.45, -88.21, -14.48) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (4.63, -46.33, -12.23) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.56, -0.09, 0.82) - Axis 2: (0.48, 0.85, -0.23) - Axis 3: (0.67, -0.52, -0.52) + Axis 1: (-0.82, 0.09, 0.56) + Axis 2: (0.07, -0.96, 0.26) + Axis 3: (0.56, 0.25, 0.79) Rotation applied: x=119.8°, y=41.5°, z=-24.0°. diff --git a/800K/text/rot_83.txt b/800K/text/rot_83.txt index e90bb2e04e095d138bfdad6667382fe186f60307..c8418e08ffbf01d40eb95e486c91edfa62163af8 100644 --- a/800K/text/rot_83.txt +++ b/800K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-3.32, 89.52, -14.31) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-3.88, 46.23, -12.84) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.43, 0.21, 0.88) - Axis 2: (0.60, 0.66, -0.45) - Axis 3: (0.68, -0.72, -0.16) + Axis 1: (-0.87, 0.35, 0.35) + Axis 2: (0.36, 0.93, -0.01) + Axis 3: (0.33, -0.12, 0.94) Rotation applied: x=152.1°, y=-7.9°, z=148.6°. diff --git a/800K/text/rot_84.txt b/800K/text/rot_84.txt index 6c0f7fa1c1010ef6d8aea91b771cedd58510a9b1..b45d2c58079db626e411e2d6fa5544fa4111c597 100644 --- a/800K/text/rot_84.txt +++ b/800K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (21.33, 85.16, 22.86) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (16.81, 43.77, 10.93) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.22, 0.27) - Axis 2: (0.34, 0.44, 0.83) - Axis 3: (-0.06, -0.87, 0.49) + Axis 1: (-0.11, 0.58, -0.81) + Axis 2: (0.01, -0.81, -0.58) + Axis 3: (0.99, 0.07, -0.08) Rotation applied: x=52.5°, y=44.0°, z=81.3°. diff --git a/800K/text/rot_85.txt b/800K/text/rot_85.txt index 8bbdd0efdc489f1fffd21f93b9189bb1bdb8ae08..9c212e66e105e1e7f66d3ea251ae0de20f088170 100644 --- a/800K/text/rot_85.txt +++ b/800K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-7.54, -72.08, -54.56) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-7.11, -34.84, -32.46) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.60, -0.64) - Axis 2: (-0.69, -0.71, -0.14) - Axis 3: (0.54, -0.37, -0.76) + Axis 1: (-0.80, 0.02, 0.61) + Axis 2: (0.19, 0.96, 0.22) + Axis 3: (-0.57, 0.29, -0.77) Rotation applied: x=158.0°, y=51.5°, z=-11.5°. diff --git a/800K/text/rot_86.txt b/800K/text/rot_86.txt index 5fb0d0d1681428d694a6c9b7a0485791ce5cdf1d..065938058d7dd99055da3d5b872f6fbac42271f2 100644 --- a/800K/text/rot_86.txt +++ b/800K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (13.90, -42.97, 78.68) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (11.95, -25.28, 39.19) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.38, 0.41) - Axis 2: (-0.23, -0.90, 0.36) - Axis 3: (0.51, 0.20, 0.84) + Axis 1: (0.55, 0.59, 0.59) + Axis 2: (0.27, 0.55, -0.79) + Axis 3: (0.79, -0.60, -0.15) Rotation applied: x=81.4°, y=-42.2°, z=27.9°. diff --git a/800K/text/rot_87.txt b/800K/text/rot_87.txt index 29627ef8a58c27e729190c67b71ee6da033e6298..aa2cf5872d32a6c1345925d7f866583837697b84 100644 --- a/800K/text/rot_87.txt +++ b/800K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (11.42, -71.78, 54.28) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (8.84, -34.49, 32.40) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.63, -0.65) - Axis 2: (0.74, -0.66, 0.16) - Axis 3: (0.53, 0.42, -0.74) + Axis 1: (-0.81, -0.09, 0.59) + Axis 2: (0.26, -0.94, 0.22) + Axis 3: (0.53, 0.33, 0.78) Rotation applied: x=-22.1°, y=-50.1°, z=-164.4°. diff --git a/800K/text/rot_88.txt b/800K/text/rot_88.txt index 73dafea6ca40eebcc5d96936e248c129a575d040..420016d311136938c88ba9babc6bc80cf2ccf068 100644 --- a/800K/text/rot_88.txt +++ b/800K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-46.88, 64.48, -43.29) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-28.75, 33.79, -18.68) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.02, 0.77) - Axis 2: (-0.77, 0.00, -0.64) - Axis 3: (-0.01, 1.00, 0.02) + Axis 1: (-0.34, -0.89, -0.29) + Axis 2: (0.44, -0.43, 0.79) + Axis 3: (0.83, -0.14, -0.53) Rotation applied: x=-91.6°, y=-15.2°, z=85.4°. diff --git a/800K/text/rot_89.txt b/800K/text/rot_89.txt index 30130975075cec3f91034ea6249ec688973b8817..f2ccf82f416aa553ba4142f872a23c4d507f2085 100644 --- a/800K/text/rot_89.txt +++ b/800K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-71.90, -46.30, 30.27) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-40.77, -19.43, 16.66) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, -0.88, -0.04) - Axis 2: (-0.36, -0.24, 0.90) - Axis 3: (0.80, 0.42, 0.43) + Axis 1: (-0.55, -0.28, -0.79) + Axis 2: (-0.47, -0.67, 0.57) + Axis 3: (-0.69, 0.68, 0.24) Rotation applied: x=29.2°, y=37.4°, z=-162.8°. diff --git a/800K/text/rot_9.txt b/800K/text/rot_9.txt index 8b254fe5e491349e3477a15722e89dff096c2e7e..9bff86b905d7ee8a0fcfbb181d0181581ea28885 100644 --- a/800K/text/rot_9.txt +++ b/800K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-64.18, 21.51, -60.39) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-29.78, 11.80, -35.94) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.73, 0.00, -0.69) - Axis 2: (0.36, -0.86, 0.37) - Axis 3: (-0.59, -0.52, -0.62) + Axis 1: (-0.37, -0.85, -0.38) + Axis 2: (-0.80, 0.50, -0.34) + Axis 3: (-0.48, -0.18, 0.86) Rotation applied: x=167.5°, y=37.5°, z=-119.6°. diff --git a/800K/text/rot_90.txt b/800K/text/rot_90.txt index 5baf00c65bd086393bbe27f7ffc728dfefa1472d..81acbf7488f9ce8056ef580720371adebcc8f824 100644 --- a/800K/text/rot_90.txt +++ b/800K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-42.89, -41.26, 68.46) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-17.53, -22.61, 38.72) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.07, -0.45) - Axis 2: (-0.19, -0.95, 0.24) - Axis 3: (-0.41, 0.30, 0.86) + Axis 1: (0.29, -0.70, -0.66) + Axis 2: (-0.64, -0.65, 0.41) + Axis 3: (0.71, -0.30, 0.63) Rotation applied: x=-0.2°, y=-56.9°, z=115.4°. diff --git a/800K/text/rot_91.txt b/800K/text/rot_91.txt index f31199871ce27b66b5144a8c3061c0e3b39c4cbc..d5c381e76801246f9143fb8878034d836ebbf4f6 100644 --- a/800K/text/rot_91.txt +++ b/800K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5826.7 ų. -Its center of mass is located at (-61.19, 26.10, 61.68) Å. -The radius of gyration is 7.34 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 74 atoms are located on the surface, with 221 forming the interior. -The convex-hull surface area is 1012.8 Ų, leading to a sphericity of 1.546. -Asphericity β = 1.592, acylindricity γ = 1.072; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.55). -Coordination variance is 2.28. -The mean Ti–O bond length is 2.04 Å (std 0.16 Å), with bonds ranging from 1.75 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.1°), spanning 40.3° to 178.0°. +The nanoparticle spans about 17.9 Å in x, 17.9 Å in y, and 17.8 Å in z, enclosing a volume of 5699.7 ų. +Its center of mass is located at (-28.35, 17.36, 34.82) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 74 atoms are located on the surface, with 213 forming the interior. +The convex-hull surface area is 967.4 Ų, leading to a sphericity of 1.595. +Asphericity β = 1.940, acylindricity γ = 0.803; axis ratios (long:mid:short) ≈ 1.07:1.02:1.00. +Nearest‐neighbour distances span 0.86–13.07 Å (mean 9.59 ± 3.48). +Coordination variance is 2.61. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.7°), spanning 21.8° to 179.1°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.68, 0.65, 0.32) - Axis 2: (0.20, 0.26, -0.95) - Axis 3: (0.70, -0.71, -0.04) + Axis 1: (-0.54, 0.74, -0.39) + Axis 2: (0.70, 0.14, -0.70) + Axis 3: (0.47, 0.65, 0.60) Rotation applied: x=18.0°, y=7.3°, z=123.1°. diff --git a/850K/text/rot_0.txt b/850K/text/rot_0.txt index 1678685e65f828a4afe573769b5ef48faa59a0a9..12404a55903ad85d84a38bb2a2e7e540538ca2f5 100644 --- a/850K/text/rot_0.txt +++ b/850K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (25.37, 25.39, 32.09) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.78, 0.61) - Axis 2: (-0.21, 0.58, 0.79) - Axis 3: (0.97, 0.23, 0.09) + Axis 1: (-0.96, 0.04, 0.27) + Axis 2: (0.17, 0.85, 0.50) + Axis 3: (-0.21, 0.53, -0.82) Rotation applied: x=0°, y=0°, z=0°. diff --git a/850K/text/rot_1.txt b/850K/text/rot_1.txt index bab5603581ad8c53cc8acdd844c4fa2978c305b3..b818e0717052763dcfbc259230a85cfdf689a080 100644 --- a/850K/text/rot_1.txt +++ b/850K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-76.31, 31.48, 37.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-41.95, 11.16, 20.81) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, 0.95, -0.21) - Axis 2: (0.94, -0.15, 0.31) - Axis 3: (0.26, -0.26, -0.93) + Axis 1: (0.18, 0.18, 0.97) + Axis 2: (0.83, -0.56, -0.05) + Axis 3: (-0.53, -0.81, 0.25) Rotation applied: x=-105.6°, y=-82.5°, z=131.4°. diff --git a/850K/text/rot_10.txt b/850K/text/rot_10.txt index 01777fbca0dfca328a3c84aee6cbdb97c9accd03..dab57b99178d2657c402011d01a08c77eba99b57 100644 --- a/850K/text/rot_10.txt +++ b/850K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (30.67, 9.60, 84.83) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (20.90, 7.69, 42.68) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.51, 0.40) - Axis 2: (-0.64, 0.50, -0.59) - Axis 3: (-0.10, 0.70, 0.70) + Axis 1: (-0.38, 0.84, 0.38) + Axis 2: (-0.24, 0.31, -0.92) + Axis 3: (0.89, 0.44, -0.09) Rotation applied: x=70.6°, y=-30.4°, z=98.8°. diff --git a/850K/text/rot_11.txt b/850K/text/rot_11.txt index e225e99af812a4e74fa1d19a1c91019407c34665..6c2fc3c37cb45166bd25701d1574a4a1c2940891 100644 --- a/850K/text/rot_11.txt +++ b/850K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-86.77, -18.69, -18.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-47.03, -9.38, -4.24) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, 0.16, 0.97) - Axis 2: (0.58, 0.82, -0.03) - Axis 3: (0.80, -0.55, 0.24) + Axis 1: (-0.46, 0.85, -0.24) + Axis 2: (0.75, 0.52, 0.40) + Axis 3: (-0.47, -0.01, 0.88) Rotation applied: x=-53.7°, y=6.4°, z=132.8°. diff --git a/850K/text/rot_12.txt b/850K/text/rot_12.txt index 8c13fa67ffebba0984080dd7bcfd6e56d311970c..739cdb759eb45681f0b2672b58f13906a8162ba2 100644 --- a/850K/text/rot_12.txt +++ b/850K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (26.27, 0.30, 86.83) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (8.31, -0.14, 47.42) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.12, 0.23) - Axis 2: (0.08, 0.69, 0.72) - Axis 3: (-0.24, 0.71, -0.66) + Axis 1: (-0.19, 0.94, -0.27) + Axis 2: (-0.50, -0.34, -0.80) + Axis 3: (0.84, 0.02, -0.54) Rotation applied: x=26.7°, y=-31.1°, z=-83.7°. diff --git a/850K/text/rot_13.txt b/850K/text/rot_13.txt index e11a0a7b54e1de27e6ef26acd0f69161960340e8..5299d9ffaac90016d9313ee2b45cfc82b82cea4a 100644 --- a/850K/text/rot_13.txt +++ b/850K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-23.61, 47.76, 73.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-9.92, 21.20, 42.07) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.68, -0.53) - Axis 2: (0.74, 0.04, -0.67) - Axis 3: (0.43, 0.73, 0.52) + Axis 1: (-0.71, -0.68, -0.17) + Axis 2: (-0.63, 0.50, 0.60) + Axis 3: (0.32, -0.53, 0.78) Rotation applied: x=5.7°, y=-25.9°, z=44.4°. diff --git a/850K/text/rot_14.txt b/850K/text/rot_14.txt index 2792dfc5f9ac6f9d709616cbffe042eacc8dcda5..3ad7be3daba695526c61d111909e6f50fbdd7b69 100644 --- a/850K/text/rot_14.txt +++ b/850K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (77.06, 4.67, -47.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (37.54, 2.64, -30.02) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.58, -0.10, 0.81) - Axis 2: (0.58, -0.65, -0.49) - Axis 3: (-0.58, -0.75, 0.32) + Axis 1: (-0.27, -0.96, 0.07) + Axis 2: (-0.92, 0.28, 0.27) + Axis 3: (0.28, -0.01, 0.96) Rotation applied: x=162.9°, y=18.3°, z=67.6°. diff --git a/850K/text/rot_15.txt b/850K/text/rot_15.txt index d91300d0f8751ee91c82342ffff60a1469887ac5..f435f4b1898b569baf276304ca8cda8e39d48338 100644 --- a/850K/text/rot_15.txt +++ b/850K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-72.35, -51.19, 19.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-39.86, -26.59, 4.69) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.04, -0.98) - Axis 2: (0.96, -0.17, -0.22) - Axis 3: (0.18, 0.98, 0.00) + Axis 1: (0.26, -0.96, -0.09) + Axis 2: (0.81, 0.27, -0.52) + Axis 3: (-0.52, -0.06, -0.85) Rotation applied: x=115.2°, y=10.2°, z=-90.0°. diff --git a/850K/text/rot_16.txt b/850K/text/rot_16.txt index 72ba3a6175b17ab777a0e98d54415bfa6cf75867..b62837d73c65f89666cce95db0f38f0dd920ffb7 100644 --- a/850K/text/rot_16.txt +++ b/850K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (10.53, 89.69, 8.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-0.15, 47.99, 3.84) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.06, -0.06) - Axis 2: (0.09, 0.77, -0.63) - Axis 3: (-0.01, 0.63, 0.78) + Axis 1: (-0.03, 0.23, 0.97) + Axis 2: (0.41, 0.89, -0.20) + Axis 3: (0.91, -0.39, 0.12) Rotation applied: x=-163.6°, y=-61.1°, z=108.8°. diff --git a/850K/text/rot_17.txt b/850K/text/rot_17.txt index f33c6844add94f783113c7575b21736d3ec89c67..0a9ab3d8e55f45564fd7ca743657a1bedfe1f996 100644 --- a/850K/text/rot_17.txt +++ b/850K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-46.87, 25.24, 73.45) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-19.96, 15.85, 40.84) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.48, -0.29) - Axis 2: (-0.12, -0.35, 0.93) - Axis 3: (-0.55, 0.80, 0.24) + Axis 1: (0.45, -0.87, 0.20) + Axis 2: (-0.60, -0.14, 0.79) + Axis 3: (0.66, 0.47, 0.59) Rotation applied: x=21.3°, y=-4.1°, z=113.6°. diff --git a/850K/text/rot_18.txt b/850K/text/rot_18.txt index da3438de1661ad87399e11290d3633c0dc5a0c78..396a35d6d9e0d227b135063568ac7822fa1978db 100644 --- a/850K/text/rot_18.txt +++ b/850K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-74.02, -35.93, 38.20) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-36.71, -18.06, 25.37) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, 0.24, 0.88) - Axis 2: (0.25, 0.90, -0.36) - Axis 3: (0.87, -0.37, -0.31) + Axis 1: (-0.68, 0.72, 0.11) + Axis 2: (0.71, 0.69, -0.13) + Axis 3: (0.17, 0.01, 0.98) Rotation applied: x=-25.8°, y=-19.9°, z=142.0°. diff --git a/850K/text/rot_19.txt b/850K/text/rot_19.txt index ae260ba3468227154750b998b37253dd05e76ae4..7abf0cd4b5d60bac94b0a9ee74e553498b35610f 100644 --- a/850K/text/rot_19.txt +++ b/850K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-9.10, -32.40, 84.24) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-7.09, -12.03, 46.07) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.87, 0.22) - Axis 2: (-0.53, -0.06, -0.85) - Axis 3: (0.72, 0.50, -0.48) + Axis 1: (-0.87, -0.48, 0.06) + Axis 2: (0.31, -0.45, 0.84) + Axis 3: (-0.38, 0.75, 0.54) Rotation applied: x=26.9°, y=-18.5°, z=-156.2°. diff --git a/850K/text/rot_2.txt b/850K/text/rot_2.txt index fce02a1451b14f47328e854e82a5ccbd8fd80088..a04f9be8dbaedc80f3a2b5faaa002a8cbc5073ce 100644 --- a/850K/text/rot_2.txt +++ b/850K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-57.41, -69.82, 7.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-34.38, -33.67, 1.45) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.56, -0.51) - Axis 2: (0.72, 0.26, -0.64) - Axis 3: (0.22, 0.79, 0.58) + Axis 1: (-0.12, 0.60, 0.79) + Axis 2: (0.48, 0.73, -0.48) + Axis 3: (0.87, -0.32, 0.38) Rotation applied: x=77.4°, y=49.4°, z=-103.3°. diff --git a/850K/text/rot_20.txt b/850K/text/rot_20.txt index f4446304daef00dfc92f5a4ac52cf297aa02052f..c60087bdc4a63bb50dc7d171a5784563aebdb4d2 100644 --- a/850K/text/rot_20.txt +++ b/850K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (11.01, -48.16, 76.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (11.27, -26.52, 38.57) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.11, 0.28) - Axis 2: (-0.04, -0.97, 0.24) - Axis 3: (0.30, 0.22, 0.93) + Axis 1: (0.27, 0.62, 0.73) + Axis 2: (0.24, 0.70, -0.68) + Axis 3: (0.93, -0.36, -0.04) Rotation applied: x=79.5°, y=-54.4°, z=43.9°. diff --git a/850K/text/rot_21.txt b/850K/text/rot_21.txt index e65c27643f11846e380623e5b678fa0eb543e615..d9c9c9d9fadbc99f3e3e87114a705ebd385c7ad5 100644 --- a/850K/text/rot_21.txt +++ b/850K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (56.48, 69.47, 14.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (33.86, 32.90, 9.42) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.69, -0.69, 0.22) - Axis 2: (0.28, 0.54, 0.80) - Axis 3: (-0.67, -0.49, 0.56) + Axis 1: (-0.47, -0.21, 0.86) + Axis 2: (0.27, 0.89, 0.37) + Axis 3: (0.84, -0.41, 0.36) Rotation applied: x=12.1°, y=43.2°, z=21.7°. diff --git a/850K/text/rot_22.txt b/850K/text/rot_22.txt index 6e0b15140221ca4e494c540d6d7009af0970875a..9d8d663a7361400ca0e59b4e8121729789af3ede 100644 --- a/850K/text/rot_22.txt +++ b/850K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (38.69, -70.21, -42.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (19.18, -40.39, -17.84) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.55, 0.78) - Axis 2: (0.90, -0.44, 0.02) - Axis 3: (0.33, 0.71, 0.63) + Axis 1: (-0.69, -0.43, -0.58) + Axis 2: (-0.72, 0.47, 0.50) + Axis 3: (-0.06, -0.77, 0.64) Rotation applied: x=-59.6°, y=30.7°, z=-129.6°. diff --git a/850K/text/rot_23.txt b/850K/text/rot_23.txt index 8f0d7f2b870f5ed0d2aaf56ff255e90a80b96e55..181ed6312485b7b95af3d0a317132e8455af5cd7 100644 --- a/850K/text/rot_23.txt +++ b/850K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (3.80, 60.91, -67.12) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-2.09, 35.23, -32.74) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, -0.53, -0.53) - Axis 2: (0.52, -0.18, 0.83) - Axis 3: (-0.54, -0.83, 0.16) + Axis 1: (-0.72, -0.66, -0.21) + Axis 2: (0.00, -0.31, 0.95) + Axis 3: (-0.69, 0.69, 0.22) Rotation applied: x=-110.6°, y=-4.9°, z=56.7°. diff --git a/850K/text/rot_24.txt b/850K/text/rot_24.txt index 594ce2a10644fab60bcb559811e9204137f99845..cad6e1a5576dc1560983d3afd38c3d9ad7dcd9a5 100644 --- a/850K/text/rot_24.txt +++ b/850K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (84.39, 8.45, 32.20) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (44.98, -1.31, 17.11) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 1.00, 0.06) - Axis 2: (-0.43, 0.03, -0.90) - Axis 3: (0.90, 0.08, -0.42) + Axis 1: (-0.63, -0.10, 0.77) + Axis 2: (-0.71, -0.34, -0.62) + Axis 3: (-0.32, 0.93, -0.15) Rotation applied: x=36.4°, y=37.3°, z=-3.5°. diff --git a/850K/text/rot_25.txt b/850K/text/rot_25.txt index f1cb34d423640045f2812653c7d7013c0fda1037..1a08d5553b51471b2ec043273a8c3d23ab81ba04 100644 --- a/850K/text/rot_25.txt +++ b/850K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-8.29, -87.28, -23.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (0.78, -45.77, -14.91) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.08, 0.38) - Axis 2: (0.29, 0.50, 0.82) - Axis 3: (-0.25, 0.86, -0.43) + Axis 1: (-0.34, 0.56, -0.75) + Axis 2: (-0.46, -0.80, -0.39) + Axis 3: (0.82, -0.21, -0.53) Rotation applied: x=-175.0°, y=-32.9°, z=-59.6°. diff --git a/850K/text/rot_26.txt b/850K/text/rot_26.txt index 2584cfa7ebd98fd7fae82ceebb139f1d09e754f8..f21d7ea2dcf0d5a6389f91e117fec076f8e8b3c1 100644 --- a/850K/text/rot_26.txt +++ b/850K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-78.95, 30.95, 32.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-41.94, 20.03, 12.55) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.57, 0.82) - Axis 2: (-0.29, 0.78, 0.56) - Axis 3: (0.96, 0.26, 0.13) + Axis 1: (-0.73, -0.58, -0.35) + Axis 2: (-0.62, 0.36, 0.70) + Axis 3: (0.28, -0.73, 0.62) Rotation applied: x=94.2°, y=20.6°, z=-158.8°. diff --git a/850K/text/rot_27.txt b/850K/text/rot_27.txt index 2988dae7fe7375b735d15e4a8b6ea85cca19cccb..b0aed6ae789c5a3db8b4153b5e465aa49db85088 100644 --- a/850K/text/rot_27.txt +++ b/850K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (9.86, 89.78, 8.47) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (5.23, 46.75, 10.22) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, -0.16, 0.98) - Axis 2: (-0.61, 0.77, 0.17) - Axis 3: (0.79, 0.61, 0.05) + Axis 1: (-0.98, -0.22, 0.04) + Axis 2: (-0.22, 0.96, -0.17) + Axis 3: (0.01, 0.18, 0.98) Rotation applied: x=-42.1°, y=-7.9°, z=24.6°. diff --git a/850K/text/rot_28.txt b/850K/text/rot_28.txt index b1e4fb1fb937d3c03a4d000e8d3bede0294b04b9..f76d7497f884f763c372fa959e6d07f2d4eb5560 100644 --- a/850K/text/rot_28.txt +++ b/850K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-4.13, -10.86, 89.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (1.71, -9.99, 47.06) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.72, -0.68, -0.11) - Axis 2: (-0.48, -0.61, 0.62) - Axis 3: (-0.49, -0.40, -0.77) + Axis 1: (-0.65, -0.63, -0.43) + Axis 2: (-0.45, -0.13, 0.88) + Axis 3: (-0.61, 0.76, -0.21) Rotation applied: x=51.6°, y=-37.2°, z=32.3°. diff --git a/850K/text/rot_29.txt b/850K/text/rot_29.txt index abf3c0520dc1ee1f09f0e5777fd243a069417171..f1643057c1dfa090efeb5966a8d216c4fb00c5ab 100644 --- a/850K/text/rot_29.txt +++ b/850K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (70.99, -27.20, -49.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (36.94, -19.64, -23.82) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, -0.91, 0.37) - Axis 2: (-0.98, 0.12, -0.16) - Axis 3: (-0.10, 0.39, 0.92) + Axis 1: (-0.33, -0.29, -0.90) + Axis 2: (-0.93, -0.05, 0.36) + Axis 3: (0.15, -0.96, 0.25) Rotation applied: x=-56.5°, y=60.8°, z=-105.0°. diff --git a/850K/text/rot_3.txt b/850K/text/rot_3.txt index 40e980a60326ded6957d7d2398a32cbfc6cd27db..a7176c1a789307f1a2f3aff97781e7b38bf4d58f 100644 --- a/850K/text/rot_3.txt +++ b/850K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-44.25, 70.83, 35.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-27.63, 36.49, 14.91) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, 0.23, 0.62) - Axis 2: (0.10, -0.97, 0.23) - Axis 3: (0.66, -0.11, -0.74) + Axis 1: (0.54, 0.32, -0.78) + Axis 2: (0.10, -0.94, -0.32) + Axis 3: (0.84, -0.09, 0.54) Rotation applied: x=133.4°, y=-43.6°, z=-169.9°. diff --git a/850K/text/rot_30.txt b/850K/text/rot_30.txt index ddb3cf0cc0ff3a0137f4c1ad34271f5d8cb8e382..4075bc2f9541d2328e01e09d22eeafc38cf5b1a9 100644 --- a/850K/text/rot_30.txt +++ b/850K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (44.67, -28.31, -73.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (28.09, -16.29, -35.54) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.28, -0.62) - Axis 2: (0.68, 0.39, -0.62) - Axis 3: (-0.07, 0.88, 0.48) + Axis 1: (0.24, 0.96, 0.17) + Axis 2: (0.36, 0.07, -0.93) + Axis 3: (0.90, -0.28, 0.33) Rotation applied: x=-99.0°, y=14.6°, z=-88.7°. diff --git a/850K/text/rot_31.txt b/850K/text/rot_31.txt index 596165c9ff7d13b6d85aad8b8d226ed3f7aff110..7f7448cd116511f3668907680b2f34d2c7e1ac1e 100644 --- a/850K/text/rot_31.txt +++ b/850K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (45.01, 65.37, 43.93) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (27.95, 34.16, 19.22) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.04, 0.74) - Axis 2: (0.74, 0.03, 0.67) - Axis 3: (-0.01, -1.00, 0.05) + Axis 1: (-0.33, 0.89, -0.33) + Axis 2: (-0.41, -0.45, -0.80) + Axis 3: (0.85, 0.12, -0.51) Rotation applied: x=85.7°, y=16.8°, z=93.7°. diff --git a/850K/text/rot_32.txt b/850K/text/rot_32.txt index dc73244f7143d15a17a9683e8fe40b5cd88776e0..2f52ce93e5aa3269929510670035fe1f725cc620 100644 --- a/850K/text/rot_32.txt +++ b/850K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-63.80, 23.36, 60.11) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-33.32, 17.79, 29.85) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.92, -0.40) - Axis 2: (0.01, -0.40, -0.92) - Axis 3: (1.00, -0.04, 0.02) + Axis 1: (-0.90, -0.15, -0.42) + Axis 2: (-0.43, 0.05, 0.90) + Axis 3: (0.12, -0.99, 0.10) Rotation applied: x=60.2°, y=15.4°, z=175.7°. diff --git a/850K/text/rot_33.txt b/850K/text/rot_33.txt index 8b84d4873293660c3565188be171511888067442..d96cd1c2f3544073cb0583c673ba487fca743ef1 100644 --- a/850K/text/rot_33.txt +++ b/850K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (10.74, 73.52, -52.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (3.53, 42.04, -23.18) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.53, 0.79) - Axis 2: (-0.59, 0.54, -0.60) - Axis 3: (0.75, 0.65, -0.14) + Axis 1: (-0.93, -0.34, -0.12) + Axis 2: (0.09, -0.55, 0.83) + Axis 3: (-0.35, 0.76, 0.54) Rotation applied: x=-90.3°, y=-5.1°, z=36.0°. diff --git a/850K/text/rot_34.txt b/850K/text/rot_34.txt index 3f88da063a5f509b700cd4a37fc9e0030f2164e2..4eec68817c38ca58033206ef942f82e2535c1bf6 100644 --- a/850K/text/rot_34.txt +++ b/850K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (6.77, 21.83, -87.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (6.95, 15.99, -44.87) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.72, -0.29) - Axis 2: (0.45, -0.65, 0.61) - Axis 3: (-0.63, 0.26, 0.74) + Axis 1: (-0.75, 0.52, 0.40) + Axis 2: (0.34, -0.20, 0.92) + Axis 3: (0.56, 0.83, -0.03) Rotation applied: x=-116.5°, y=33.2°, z=-20.3°. diff --git a/850K/text/rot_35.txt b/850K/text/rot_35.txt index f4f96c2a2f68e5ae19335c9e9093b758f9ffebd5..627d25ff7b2d826dd1595c90ae32f0ecd9adeb10 100644 --- a/850K/text/rot_35.txt +++ b/850K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (83.53, 33.39, -11.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (44.59, 18.15, -0.42) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.01, 1.00) - Axis 2: (0.41, 0.91, -0.04) - Axis 3: (0.91, -0.41, -0.06) + Axis 1: (-0.64, 0.76, 0.05) + Axis 2: (0.69, 0.61, -0.39) + Axis 3: (0.33, 0.22, 0.92) Rotation applied: x=-55.1°, y=-4.6°, z=-35.9°. diff --git a/850K/text/rot_36.txt b/850K/text/rot_36.txt index dc40bb7348c43cc6f868e569ce49bf357e8c3703..bfcdd15bafe23684fad374ec2702aa9a9860d397 100644 --- a/850K/text/rot_36.txt +++ b/850K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (68.40, -41.12, -43.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (33.76, -20.11, -27.81) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, -0.35, 0.85) - Axis 2: (-0.14, 0.89, 0.44) - Axis 3: (0.91, 0.29, -0.31) + Axis 1: (-0.76, -0.65, 0.08) + Axis 2: (-0.62, 0.76, 0.21) + Axis 3: (0.19, -0.11, 0.97) Rotation applied: x=159.0°, y=18.5°, z=32.9°. diff --git a/850K/text/rot_37.txt b/850K/text/rot_37.txt index a58b7b5559a611fdec61dbdcd2e9bdacf0bdb430..7905b61911908e596836396600881011259dbda4 100644 --- a/850K/text/rot_37.txt +++ b/850K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (64.28, 10.60, -63.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (36.79, 1.12, -31.02) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.82, -0.38) - Axis 2: (0.89, 0.45, -0.04) - Axis 3: (-0.14, 0.36, 0.92) + Axis 1: (0.27, 0.51, 0.82) + Axis 2: (0.67, 0.51, -0.54) + Axis 3: (0.69, -0.69, 0.20) Rotation applied: x=-77.6°, y=56.6°, z=-89.8°. diff --git a/850K/text/rot_38.txt b/850K/text/rot_38.txt index f3e2b94b60bba91063790ec170c2fbed79c51ef4..7ad83f7043ce0381fe26dfa1560c9531804204c1 100644 --- a/850K/text/rot_38.txt +++ b/850K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-63.53, -11.12, -63.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-32.42, -11.55, -33.66) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.98, -0.08) - Axis 2: (-0.00, -0.09, -1.00) - Axis 3: (0.98, 0.17, -0.02) + Axis 1: (-0.89, -0.11, 0.45) + Axis 2: (-0.46, 0.19, -0.87) + Axis 3: (-0.01, 0.98, 0.22) Rotation applied: x=-139.2°, y=-13.8°, z=-163.3°. diff --git a/850K/text/rot_39.txt b/850K/text/rot_39.txt index 42d272199889949fc3e16df0d3752325a1929b2c..f05e797411705b419195673331818bf11cbc3e01 100644 --- a/850K/text/rot_39.txt +++ b/850K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-61.99, -12.20, -65.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-29.99, -11.30, -35.92) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.87, 0.19) - Axis 2: (-0.05, 0.19, -0.98) - Axis 3: (0.89, 0.46, 0.04) + Axis 1: (-0.78, -0.49, 0.39) + Axis 2: (-0.56, 0.27, -0.78) + Axis 3: (-0.28, 0.83, 0.48) Rotation applied: x=-154.6°, y=-8.1°, z=-142.7°. diff --git a/850K/text/rot_4.txt b/850K/text/rot_4.txt index af8003433e9715f3a0fabce80560930db34e03d0..744a2520f5216a162a8d3cc7286077c1ba49537c 100644 --- a/850K/text/rot_4.txt +++ b/850K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-74.27, 36.61, -37.07) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-42.44, 15.65, -16.48) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.60, 0.60) - Axis 2: (0.61, 0.23, 0.76) - Axis 3: (0.60, -0.76, -0.25) + Axis 1: (-0.27, 0.79, 0.55) + Axis 2: (-0.58, 0.32, -0.75) + Axis 3: (0.77, 0.52, -0.37) Rotation applied: x=-104.2°, y=-28.4°, z=126.4°. diff --git a/850K/text/rot_40.txt b/850K/text/rot_40.txt index 844442120d9a9d283a281fb714cd5967ab8b05b2..3ece1348e334cec987ed57f15639e789cf1eee14 100644 --- a/850K/text/rot_40.txt +++ b/850K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-24.87, -85.25, 18.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-13.50, -43.58, 15.38) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.30, 0.95) - Axis 2: (-0.46, 0.82, -0.32) - Axis 3: (0.88, 0.48, -0.04) + Axis 1: (-0.99, -0.07, -0.11) + Axis 2: (0.08, -1.00, -0.03) + Axis 3: (-0.11, -0.04, 0.99) Rotation applied: x=-33.2°, y=-5.6°, z=-165.5°. diff --git a/850K/text/rot_41.txt b/850K/text/rot_41.txt index eb766f29a214fcbf26515a406214049e55ec899f..6d3312e1f5ea7ee8032af235e120a866616d6dcc 100644 --- a/850K/text/rot_41.txt +++ b/850K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-20.37, 39.32, 79.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-12.01, 25.63, 38.94) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.80, -0.54) - Axis 2: (-0.48, -0.60, -0.65) - Axis 3: (0.84, -0.08, -0.54) + Axis 1: (-0.96, -0.20, 0.21) + Axis 2: (0.16, 0.27, 0.95) + Axis 3: (-0.24, 0.94, -0.22) Rotation applied: x=75.8°, y=-18.8°, z=176.5°. diff --git a/850K/text/rot_42.txt b/850K/text/rot_42.txt index 27119521de094a25d4b5007fc52dfd1cb8df7ecf..10ad842cdee5e64109c633704d38305f3af7f9fb 100644 --- a/850K/text/rot_42.txt +++ b/850K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-70.53, 45.64, 34.24) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-34.49, 24.31, 23.17) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.08, -0.84) - Axis 2: (-0.81, -0.24, 0.54) - Axis 3: (0.24, -0.97, -0.06) + Axis 1: (0.13, 0.97, -0.19) + Axis 2: (0.97, -0.17, -0.20) + Axis 3: (-0.22, -0.15, -0.96) Rotation applied: x=-19.6°, y=-3.4°, z=89.5°. diff --git a/850K/text/rot_43.txt b/850K/text/rot_43.txt index 6c8f0d7f4dbc1752cf2f53c2130fb0dd43102e7f..589d85e2948a3e83723a30a66ad69b11d96d13b8 100644 --- a/850K/text/rot_43.txt +++ b/850K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (67.26, -38.54, 47.11) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (32.56, -19.31, 29.74) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, 0.14, 0.81) - Axis 2: (-0.80, -0.33, -0.51) - Axis 3: (-0.20, 0.93, -0.30) + Axis 1: (-0.16, -0.99, 0.04) + Axis 2: (0.95, -0.15, 0.28) + Axis 3: (-0.27, 0.08, 0.96) Rotation applied: x=-16.6°, y=-16.6°, z=-93.0°. diff --git a/850K/text/rot_44.txt b/850K/text/rot_44.txt index 462242ff93cfc9883bfe1524d5de7c5eba24806f..8d77eae4e8cdb0a5135bc1938a842ba3dc963157 100644 --- a/850K/text/rot_44.txt +++ b/850K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-1.27, -36.89, -82.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (5.07, -18.77, -44.04) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.08, -0.02) - Axis 2: (0.01, -0.35, 0.94) - Axis 3: (-0.08, 0.93, 0.35) + Axis 1: (-0.06, 0.99, -0.10) + Axis 2: (-0.32, -0.11, -0.94) + Axis 3: (0.95, 0.03, -0.32) Rotation applied: x=-140.2°, y=8.0°, z=-78.0°. diff --git a/850K/text/rot_45.txt b/850K/text/rot_45.txt index 5bd29711b9d977d2369b3a696e8d158aa06f41bd..eb786ed552d61676f13854f89286956d1aac5f74 100644 --- a/850K/text/rot_45.txt +++ b/850K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (48.77, 64.45, 41.19) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (27.77, 30.02, 25.40) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, -0.73, 0.57) - Axis 2: (-0.11, 0.57, 0.81) - Axis 3: (0.92, 0.37, -0.13) + Axis 1: (-0.87, -0.09, 0.48) + Axis 2: (0.15, 0.88, 0.44) + Axis 3: (-0.47, 0.46, -0.76) Rotation applied: x=-0.4°, y=13.0°, z=8.5°. diff --git a/850K/text/rot_46.txt b/850K/text/rot_46.txt index 7ce99c67ea184d4eb3300bba546a1802353feda1..9f08898b2559ab1454f4580695514971c00b5355 100644 --- a/850K/text/rot_46.txt +++ b/850K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-60.76, -57.80, 34.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-33.29, -26.62, 22.37) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, 0.72, 0.65) - Axis 2: (0.01, 0.67, -0.74) - Axis 3: (0.97, 0.17, 0.16) + Axis 1: (-0.87, 0.13, -0.47) + Axis 2: (0.32, 0.88, -0.35) + Axis 3: (0.37, -0.45, -0.81) Rotation applied: x=-6.9°, y=12.9°, z=175.7°. diff --git a/850K/text/rot_47.txt b/850K/text/rot_47.txt index 92fcfa505ddb9068167d70e84b3e92603903d48a..75f28fba9d5786360a341bd63add5845a4ebb160 100644 --- a/850K/text/rot_47.txt +++ b/850K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (33.89, -10.03, -83.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (21.38, -9.45, -42.09) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.76, -0.37) - Axis 2: (0.81, 0.33, -0.49) - Axis 3: (0.24, 0.56, 0.79) + Axis 1: (-0.58, -0.64, -0.50) + Axis 2: (-0.40, -0.31, 0.86) + Axis 3: (-0.71, 0.70, -0.08) Rotation applied: x=-106.8°, y=37.9°, z=-115.3°. diff --git a/850K/text/rot_48.txt b/850K/text/rot_48.txt index 1fe4d8f7a2199379eb6d81b8caa8b9fa5027389e..a6c8bcf700d19408542d88ad72abf6e595a20d3f 100644 --- a/850K/text/rot_48.txt +++ b/850K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (10.13, 34.79, 83.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (11.08, 17.81, 43.33) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.05, 0.17) - Axis 2: (0.14, -0.37, 0.92) - Axis 3: (0.11, 0.93, 0.36) + Axis 1: (0.02, 1.00, -0.07) + Axis 2: (0.18, -0.08, -0.98) + Axis 3: (0.98, -0.01, 0.18) Rotation applied: x=48.5°, y=-7.8°, z=78.2°. diff --git a/850K/text/rot_49.txt b/850K/text/rot_49.txt index 583467ee1658edbc23da5eebab2518e439ac8a98..15f5a500cc17bf8d5e76f52e7c3d51bb10f88dd7 100644 --- a/850K/text/rot_49.txt +++ b/850K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (4.80, -68.71, -59.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-3.24, -36.60, -31.10) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.02, -0.01) - Axis 2: (0.02, 1.00, -0.06) - Axis 3: (-0.01, 0.06, 1.00) + Axis 1: (-0.03, -0.38, 0.92) + Axis 2: (-0.33, 0.88, 0.35) + Axis 3: (0.95, 0.29, 0.15) Rotation applied: x=-104.4°, y=79.0°, z=127.3°. diff --git a/850K/text/rot_5.txt b/850K/text/rot_5.txt index b73cf241223f3cebaf309d66b3d586171d948424..a70bae69758eb68cb45b9756b847a66a57986ba6 100644 --- a/850K/text/rot_5.txt +++ b/850K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-38.93, 42.11, -70.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-20.26, 17.29, -40.10) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.89, 0.46) - Axis 2: (0.32, 0.44, -0.84) - Axis 3: (0.95, -0.14, 0.29) + Axis 1: (-0.99, -0.05, 0.11) + Axis 2: (-0.11, 0.73, -0.68) + Axis 3: (0.05, 0.68, 0.73) Rotation applied: x=-168.8°, y=9.5°, z=-176.0°. diff --git a/850K/text/rot_50.txt b/850K/text/rot_50.txt index d229a28db6af2a50e5d066b914b2d8d95eb8ea68..72930084726391d95ac8a911527bef9e97087120 100644 --- a/850K/text/rot_50.txt +++ b/850K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (18.44, -84.04, -28.75) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (6.81, -43.24, -20.04) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.45, -0.26, 0.85) - Axis 2: (0.48, 0.87, 0.01) - Axis 3: (0.75, -0.41, -0.52) + Axis 1: (-0.89, -0.01, 0.46) + Axis 2: (0.05, -1.00, 0.07) + Axis 3: (0.45, 0.09, 0.89) Rotation applied: x=136.2°, y=38.0°, z=-13.2°. diff --git a/850K/text/rot_51.txt b/850K/text/rot_51.txt index 84a581c38330d9c8da0092570bf2de5f1282ceed..369bcff7be66fa56ab76c775911dcab2e09e28a4 100644 --- a/850K/text/rot_51.txt +++ b/850K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (62.66, -55.13, 35.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (35.24, -24.60, 21.69) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.30, -0.79, -0.54) - Axis 2: (-0.95, 0.22, 0.20) - Axis 3: (0.04, -0.57, 0.82) + Axis 1: (-0.38, -0.43, 0.82) + Axis 2: (-0.72, 0.69, 0.02) + Axis 3: (0.57, 0.58, 0.57) Rotation applied: x=-55.9°, y=-64.9°, z=-106.6°. diff --git a/850K/text/rot_52.txt b/850K/text/rot_52.txt index 84a914b311dd0c8b8adeb8d94f0cfbe7ccfd40bd..413313dd1bc3a16732fa305abc1972becf60d805 100644 --- a/850K/text/rot_52.txt +++ b/850K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-28.97, -40.70, -75.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-9.79, -22.59, -41.37) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.23, 0.17) - Axis 2: (0.11, -0.27, 0.96) - Axis 3: (0.27, 0.94, 0.23) + Axis 1: (-0.20, -0.96, 0.21) + Axis 2: (0.52, 0.08, 0.85) + Axis 3: (0.83, -0.28, -0.48) Rotation applied: x=-151.8°, y=2.6°, z=-96.4°. diff --git a/850K/text/rot_53.txt b/850K/text/rot_53.txt index a49c3b2d8e4b388bea6deb6403031d3537ee0bb2..c816ceefe852b127c48dbb8ac0418655f5868928 100644 --- a/850K/text/rot_53.txt +++ b/850K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-15.19, -1.17, 89.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-13.44, 1.13, 46.21) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.24, -0.22) - Axis 2: (-0.00, 0.68, 0.73) - Axis 3: (0.32, 0.69, -0.64) + Axis 1: (-0.28, -0.92, 0.26) + Axis 2: (0.19, 0.21, 0.96) + Axis 3: (0.94, -0.32, -0.12) Rotation applied: x=55.9°, y=-26.2°, z=-119.0°. diff --git a/850K/text/rot_54.txt b/850K/text/rot_54.txt index 1ff2b7fc67f2087e26f06c26558b515e8b01efae..00dfb070906465c8c2d74e21584cf08faac26aeb 100644 --- a/850K/text/rot_54.txt +++ b/850K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (57.30, -44.16, 54.73) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (33.35, -24.84, 24.25) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.18, 0.82) - Axis 2: (-0.12, 0.95, -0.29) - Axis 3: (0.83, 0.26, 0.49) + Axis 1: (-0.69, -0.65, -0.33) + Axis 2: (0.26, -0.64, 0.73) + Axis 3: (-0.68, 0.42, 0.60) Rotation applied: x=103.5°, y=-18.1°, z=26.5°. diff --git a/850K/text/rot_55.txt b/850K/text/rot_55.txt index 70b7ef9a04ab4b2149690760bb22315b8456cf72..c78c1db148ccad90cdb7f5f0e24d8c7c3945ba66 100644 --- a/850K/text/rot_55.txt +++ b/850K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (69.90, -57.69, 4.00) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (40.32, -26.30, -0.01) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, 0.76, -0.30) - Axis 2: (0.47, -0.60, -0.65) - Axis 3: (0.68, -0.23, 0.70) + Axis 1: (0.40, 0.05, 0.92) + Axis 2: (-0.48, 0.86, 0.16) + Axis 3: (0.78, 0.50, -0.37) Rotation applied: x=177.7°, y=-50.7°, z=0.5°. diff --git a/850K/text/rot_56.txt b/850K/text/rot_56.txt index f0363a4ed0fb13b58d4107f136f5d56dfc7f43bb..13998124d3a161dc3386392abc936e8e65e17e78 100644 --- a/850K/text/rot_56.txt +++ b/850K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-6.93, 57.87, 69.52) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (1.80, 32.21, 35.74) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.31, 0.24) - Axis 2: (0.26, -0.01, 0.97) - Axis 3: (-0.29, 0.95, 0.09) + Axis 1: (0.39, -0.86, 0.34) + Axis 2: (-0.21, 0.27, 0.94) + Axis 3: (0.90, 0.44, 0.08) Rotation applied: x=50.9°, y=8.5°, z=102.8°. diff --git a/850K/text/rot_57.txt b/850K/text/rot_57.txt index 37d7a9a109791750b2f7f2b81353a4e9579537a2..f75c97326b517d5c76cf5dce1cb3e9821fcd0062 100644 --- a/850K/text/rot_57.txt +++ b/850K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (4.61, 87.40, -23.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (4.15, 47.41, -7.22) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.17, 0.92) - Axis 2: (-0.60, 0.80, 0.09) - Axis 3: (0.72, 0.58, -0.39) + Axis 1: (-0.90, -0.17, 0.40) + Axis 2: (-0.34, 0.85, -0.40) + Axis 3: (0.27, 0.49, 0.83) Rotation applied: x=-52.1°, y=15.9°, z=25.7°. diff --git a/850K/text/rot_58.txt b/850K/text/rot_58.txt index e790407329e71568835bcb46e7fb24907da15598..a6ac7e28739fc727ce5cc8401a45448bc827f5f9 100644 --- a/850K/text/rot_58.txt +++ b/850K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-41.28, -65.28, -47.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-19.25, -38.40, -21.73) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, -0.64, 0.65) - Axis 2: (-0.26, 0.60, 0.76) - Axis 3: (0.88, 0.47, -0.08) + Axis 1: (-0.91, -0.15, 0.39) + Axis 2: (0.28, 0.48, 0.83) + Axis 3: (-0.32, 0.86, -0.40) Rotation applied: x=-101.9°, y=-18.6°, z=-154.1°. diff --git a/850K/text/rot_6.txt b/850K/text/rot_6.txt index 4b175814ef62e25b2c79e23d173ee9c04b7fd7c1..4de0fdd41a55ee4606413b829754091d6faec418 100644 --- a/850K/text/rot_6.txt +++ b/850K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (-52.72, -52.78, 51.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (-27.13, -24.12, 31.61) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.70, -0.70) - Axis 2: (0.15, -0.71, 0.69) - Axis 3: (0.98, 0.05, -0.17) + Axis 1: (-0.95, 0.26, -0.15) + Axis 2: (0.30, 0.86, -0.41) + Axis 3: (-0.02, 0.44, 0.90) Rotation applied: x=-6.7°, y=-6.6°, z=168.7°. diff --git a/850K/text/rot_7.txt b/850K/text/rot_7.txt index bee6161c3113b4394b8e9f35c0c1595aa47ccfbf..a94fae5c829e17dd3d29835356bfea043c28f479 100644 --- a/850K/text/rot_7.txt +++ b/850K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (1.50, -80.78, -41.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (5.96, -43.66, -19.39) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.16, -0.49) - Axis 2: (-0.40, 0.37, 0.84) - Axis 3: (0.32, 0.92, -0.25) + Axis 1: (-0.47, -0.66, 0.58) + Axis 2: (0.08, 0.63, 0.77) + Axis 3: (0.88, -0.41, 0.24) Rotation applied: x=-113.1°, y=-28.6°, z=-108.5°. diff --git a/850K/text/rot_8.txt b/850K/text/rot_8.txt index 9de79f1d06e8ed4c1d7cd0253e669cfa9ffc086a..aa66ae429b99400c915a500ccc18c9113ddaafba 100644 --- a/850K/text/rot_8.txt +++ b/850K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (3.87, 40.74, -80.96) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (3.91, 26.32, -40.12) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, -0.79, -0.48) - Axis 2: (0.60, -0.61, 0.52) - Axis 3: (0.70, 0.09, -0.70) + Axis 1: (-0.89, 0.20, 0.41) + Axis 2: (0.35, -0.29, 0.89) + Axis 3: (-0.29, -0.94, -0.19) Rotation applied: x=-102.2°, y=30.7°, z=4.0°. diff --git a/850K/text/rot_9.txt b/850K/text/rot_9.txt index 70ffcb2870c57248c7a4da4134a323510f73fcce..aeddf23c132e9483dfa94b4bb9f1a11d458b4c0b 100644 --- a/850K/text/rot_9.txt +++ b/850K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.8 Å in x, 18.0 Å in y, and 18.2 Å in z, enclosing a volume of 5853.1 ų. -Its center of mass is located at (19.37, -33.00, -82.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 71 atoms are located on the surface, with 224 forming the interior. -The convex-hull surface area is 1014.4 Ų, leading to a sphericity of 1.548. -Asphericity β = 1.694, acylindricity γ = 1.139; axis ratios (long:mid:short) ≈ 1.06:1.03:1.00. -Nearest‐neighbour distances span 0.86–13.33 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.38 Å. -The mean O–Ti–O bond angle is 104.4° (std 29.1°), spanning 40.1° to 177.5°. +The nanoparticle spans about 18.0 Å in x, 18.1 Å in y, and 17.8 Å in z, enclosing a volume of 5796.2 ų. +Its center of mass is located at (9.01, -12.23, -45.68) Å. +The radius of gyration is 7.20 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 969.2 Ų, leading to a sphericity of 1.610. +Asphericity β = 2.005, acylindricity γ = 0.916; axis ratios (long:mid:short) ≈ 1.07:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.76 to 2.38 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.7° to 179.3°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.93, -0.34) - Axis 2: (-0.53, -0.37, -0.76) - Axis 3: (0.83, -0.06, -0.55) + Axis 1: (-0.98, -0.09, 0.15) + Axis 2: (0.06, 0.65, 0.76) + Axis 3: (-0.17, 0.75, -0.64) Rotation applied: x=-160.8°, y=24.5°, z=8.6°. diff --git a/900K/text/rot_0.txt b/900K/text/rot_0.txt index ba22dac380a40943b1edb0c99dcebe18b1664b61..68d0df24ce657e3fd4425b90ea768299149061b4 100644 --- a/900K/text/rot_0.txt +++ b/900K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (25.37, 25.39, 32.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, -0.79, 0.60) - Axis 2: (-0.20, 0.57, 0.79) - Axis 3: (0.97, 0.22, 0.09) + Axis 1: (-0.96, 0.04, 0.27) + Axis 2: (0.17, 0.84, 0.51) + Axis 3: (-0.21, 0.54, -0.82) Rotation applied: x=0°, y=0°, z=0°. diff --git a/900K/text/rot_1.txt b/900K/text/rot_1.txt index c913cee8164c82f225af701a7f918f381ffb346d..08e3458cc1bcb3d9394b5e507fe5bb6f5b4c2f7b 100644 --- a/900K/text/rot_1.txt +++ b/900K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-7.96, -11.84, -89.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-4.41, -0.50, -47.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -1.00, 0.07) - Axis 2: (0.75, 0.02, 0.66) - Axis 3: (-0.66, 0.08, 0.75) + Axis 1: (-0.92, 0.07, 0.39) + Axis 2: (0.39, 0.38, 0.84) + Axis 3: (0.09, -0.92, 0.37) Rotation applied: x=-141.9°, y=37.1°, z=4.1°. diff --git a/900K/text/rot_10.txt b/900K/text/rot_10.txt index c79c8ba9b110dd8156f502e9d7d207cbe8fffc38..a64f8b9651dcc92adea08ff886ec9d2affdc64de 100644 --- a/900K/text/rot_10.txt +++ b/900K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-69.88, -43.37, 38.28) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-34.69, -27.90, 18.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.84, 0.28) - Axis 2: (0.88, 0.37, 0.31) - Axis 3: (-0.16, -0.39, 0.91) + Axis 1: (-0.23, 0.19, -0.96) + Axis 2: (-0.96, -0.19, 0.19) + Axis 3: (0.15, -0.96, -0.22) Rotation applied: x=144.1°, y=-65.1°, z=-79.0°. diff --git a/900K/text/rot_100.txt b/900K/text/rot_100.txt index 2fc2aad345369e76989ce9d2c3c8ba28055fcb77..2adebe0f0926c1466bc612fdf6b232c7fca81f8d 100644 --- a/900K/text/rot_100.txt +++ b/900K/text/rot_100.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-75.95, 28.94, -40.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-36.85, 18.08, -25.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, -0.41, 0.69) - Axis 2: (-0.55, 0.84, 0.02) - Axis 3: (-0.58, -0.37, -0.73) + Axis 1: (-0.30, -0.70, -0.65) + Axis 2: (-0.90, 0.43, -0.05) + Axis 3: (-0.31, -0.58, 0.75) Rotation applied: x=139.9°, y=52.8°, z=-128.5°. diff --git a/900K/text/rot_101.txt b/900K/text/rot_101.txt index f91156457ab83d1ae9904f3a9976ed3afba93848..7d9a86dfca678abb740ffbeb9062db71d3c01878 100644 --- a/900K/text/rot_101.txt +++ b/900K/text/rot_101.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (35.31, 10.66, 82.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.25, 0.14, 44.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.97, -0.14) - Axis 2: (0.36, -0.20, -0.91) - Axis 3: (0.91, -0.13, 0.39) + Axis 1: (-0.98, 0.19, 0.05) + Axis 2: (0.13, 0.44, 0.89) + Axis 3: (0.15, 0.88, -0.46) Rotation applied: x=30.9°, y=-12.0°, z=-17.4°. diff --git a/900K/text/rot_102.txt b/900K/text/rot_102.txt index eb3c6ac271ff0d1d32a37bc5b2470c2a878cbe41..38208144186e84cc45bc41e2769c30fe6309f544 100644 --- a/900K/text/rot_102.txt +++ b/900K/text/rot_102.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-77.38, 43.97, 17.56) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-38.03, 28.22, 8.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, 0.84, -0.19) - Axis 2: (0.41, -0.43, -0.80) - Axis 3: (0.75, -0.33, 0.57) + Axis 1: (-0.51, 0.10, -0.86) + Axis 2: (0.83, -0.22, -0.52) + Axis 3: (0.24, 0.97, -0.03) Rotation applied: x=45.4°, y=47.6°, z=149.5°. diff --git a/900K/text/rot_103.txt b/900K/text/rot_103.txt index 74fc70a84d8fc140bfaa18aa552b85bcfd42afdb..8edb10b9940c77321354d8f25d07a6afa63b95ef 100644 --- a/900K/text/rot_103.txt +++ b/900K/text/rot_103.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (16.29, -87.32, -18.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.16, -45.35, -14.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, -0.19, 0.91) - Axis 2: (0.53, 0.85, -0.03) - Axis 3: (0.77, -0.49, -0.41) + Axis 1: (-0.92, 0.08, 0.37) + Axis 2: (-0.02, -0.99, 0.16) + Axis 3: (0.38, 0.14, 0.91) Rotation applied: x=131.1°, y=31.6°, z=-19.0°. diff --git a/900K/text/rot_104.txt b/900K/text/rot_104.txt index 8eee41a751e6257297432be90b3ecd94a6458954..d7c53ff361cc171e7e76aa1e98bf3e7f5a803b7a 100644 --- a/900K/text/rot_104.txt +++ b/900K/text/rot_104.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (89.02, 3.81, -17.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (46.35, -2.30, -12.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, 0.70, 0.70) - Axis 2: (0.81, -0.50, 0.30) - Axis 3: (0.56, 0.51, -0.65) + Axis 1: (-0.16, -0.69, 0.71) + Axis 2: (-0.97, -0.01, -0.23) + Axis 3: (-0.16, 0.73, 0.67) Rotation applied: x=112.3°, y=51.5°, z=55.1°. diff --git a/900K/text/rot_105.txt b/900K/text/rot_105.txt index 7a1b0719cdcaca5a3667bc231645e2d93454f284..f07d86410cabf6c6bce1fc8b7362f851fbfac746 100644 --- a/900K/text/rot_105.txt +++ b/900K/text/rot_105.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (26.36, 69.93, -51.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.32, 33.31, -30.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.67, 0.53) - Axis 2: (0.78, 0.62, -0.02) - Axis 3: (0.34, -0.40, 0.85) + Axis 1: (-0.65, 0.10, -0.75) + Axis 2: (-0.36, -0.92, 0.18) + Axis 3: (-0.67, 0.39, 0.63) Rotation applied: x=152.2°, y=62.5°, z=157.0°. diff --git a/900K/text/rot_106.txt b/900K/text/rot_106.txt index 0a82b48d6ae02c8f86ae5b08d4d548d373e36ec5..fa0b0dc06b808b9c95cdce73c2e0e0a97358b3d4 100644 --- a/900K/text/rot_106.txt +++ b/900K/text/rot_106.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (87.35, 23.93, -5.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (47.58, 7.12, -1.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, 0.97, -0.10) - Axis 2: (-0.72, -0.22, -0.65) - Axis 3: (0.66, 0.06, -0.75) + Axis 1: (-0.28, 0.03, 0.96) + Axis 2: (-0.82, -0.53, -0.22) + Axis 3: (-0.51, 0.84, -0.17) Rotation applied: x=14.2°, y=58.0°, z=-11.8°. diff --git a/900K/text/rot_107.txt b/900K/text/rot_107.txt index a38dd9b9512a451a5b3f4559341e0fe0bc185122..df7880e00eaed4d9401d5849c74a2ec26f25d471 100644 --- a/900K/text/rot_107.txt +++ b/900K/text/rot_107.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-54.21, -70.42, -18.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-27.87, -36.17, -15.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, -0.17, 0.96) - Axis 2: (-0.96, -0.12, -0.24) - Axis 3: (-0.16, 0.98, 0.14) + Axis 1: (-0.55, 0.83, 0.01) + Axis 2: (0.83, 0.55, -0.06) + Axis 3: (0.06, 0.03, 1.00) Rotation applied: x=142.8°, y=12.0°, z=-67.4°. diff --git a/900K/text/rot_108.txt b/900K/text/rot_108.txt index 7c085b498b477ae2b83ab53829957a0158fa7b97..94a85eb68586a1e836b1107de1f1ed9fb20276d5 100644 --- a/900K/text/rot_108.txt +++ b/900K/text/rot_108.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-16.57, -86.76, 20.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.41, -44.02, 15.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, -0.35, -0.65) - Axis 2: (0.32, -0.65, 0.69) - Axis 3: (-0.66, -0.68, -0.32) + Axis 1: (-0.73, -0.33, -0.60) + Axis 2: (0.23, -0.94, 0.24) + Axis 3: (-0.64, 0.04, 0.77) Rotation applied: x=-11.7°, y=21.7°, z=-149.0°. diff --git a/900K/text/rot_109.txt b/900K/text/rot_109.txt index 5f056f189dc9fa339dc211663afccf3b2b6140b1..a435d6c32efe1a1f39de1333b400740d7aa5c6f4 100644 --- a/900K/text/rot_109.txt +++ b/900K/text/rot_109.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-27.86, 85.49, 12.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-19.30, 44.00, 3.05) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.26, -0.52) - Axis 2: (-0.06, -0.85, 0.52) - Axis 3: (-0.58, 0.45, 0.68) + Axis 1: (-0.54, 0.04, 0.84) + Axis 2: (0.09, 1.00, 0.01) + Axis 3: (0.84, -0.07, 0.54) Rotation applied: x=158.2°, y=-44.2°, z=161.3°. diff --git a/900K/text/rot_11.txt b/900K/text/rot_11.txt index 2606c6b983c56113a5d9367903e4ea621c01eab0..6d807d6cadf5e05e0e6b0587eea256cd249341e3 100644 --- a/900K/text/rot_11.txt +++ b/900K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-29.45, 28.67, 80.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-14.86, 9.77, 44.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, -0.92, 0.33) - Axis 2: (0.87, 0.01, -0.49) - Axis 3: (0.45, 0.38, 0.81) + Axis 1: (-0.78, -0.36, -0.51) + Axis 2: (-0.63, 0.45, 0.64) + Axis 3: (0.00, -0.82, 0.58) Rotation applied: x=17.5°, y=-46.4°, z=21.8°. diff --git a/900K/text/rot_110.txt b/900K/text/rot_110.txt index bc26d3f431ff6c26ec84c14ca1e8097f5a350368..a4cd7bd1f04d5b6212e986302c178abd2340d01a 100644 --- a/900K/text/rot_110.txt +++ b/900K/text/rot_110.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-26.75, 76.18, -41.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.34, 37.99, -26.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, 0.45, 0.85) - Axis 2: (0.44, 0.84, -0.31) - Axis 3: (0.86, -0.30, 0.42) + Axis 1: (-0.97, -0.09, -0.23) + Axis 2: (0.05, -0.99, 0.15) + Axis 3: (-0.24, 0.13, 0.96) Rotation applied: x=153.4°, y=26.8°, z=176.2°. diff --git a/900K/text/rot_111.txt b/900K/text/rot_111.txt index 39ca1a04e3ba0df3b5e033a5228e674ac8847289..6b67ac55fcb85c64622b537b66e48d67c6968121 100644 --- a/900K/text/rot_111.txt +++ b/900K/text/rot_111.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (87.14, -25.11, -2.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (44.45, -18.00, -4.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, -0.77, -0.56) - Axis 2: (0.58, -0.62, 0.53) - Axis 3: (0.75, 0.17, -0.64) + Axis 1: (-0.43, -0.43, 0.80) + Axis 2: (-0.90, 0.20, -0.38) + Axis 3: (0.00, 0.88, 0.47) Rotation applied: x=87.8°, y=53.0°, z=18.3°. diff --git a/900K/text/rot_112.txt b/900K/text/rot_112.txt index 33cf16166934b5d0344808353214db8b9269c5f7..c39cf73f6b2024564e3dc216a90c581b57ba4135 100644 --- a/900K/text/rot_112.txt +++ b/900K/text/rot_112.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (58.38, 67.34, 16.93) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (30.41, 34.36, 14.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, -0.29, 0.96) - Axis 2: (-0.07, 0.96, 0.28) - Axis 3: (1.00, 0.05, 0.07) + Axis 1: (-0.93, 0.36, 0.07) + Axis 2: (0.36, 0.93, -0.05) + Axis 3: (0.09, 0.02, 1.00) Rotation applied: x=-35.5°, y=-7.4°, z=-10.4°. diff --git a/900K/text/rot_113.txt b/900K/text/rot_113.txt index 7a279c77a16370a33f63290ebbaf8ed28598bd1f..14c4fecd63eff223a9686f5a9748c37fb07e0a7d 100644 --- a/900K/text/rot_113.txt +++ b/900K/text/rot_113.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-38.99, -81.21, 10.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-15.51, -45.36, 4.42) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.38, 0.15) - Axis 2: (0.39, 0.69, 0.61) - Axis 3: (-0.13, -0.61, 0.78) + Axis 1: (0.04, -0.25, 0.97) + Axis 2: (0.69, 0.71, 0.15) + Axis 3: (0.72, -0.66, -0.20) Rotation applied: x=-173.8°, y=-59.7°, z=-81.9°. diff --git a/900K/text/rot_114.txt b/900K/text/rot_114.txt index 12beacbac5f9eda7510312ea9d8eb7159d0b1cd0..2e1819e5725a5074b835f5e3e7a6ebde148a1bf8 100644 --- a/900K/text/rot_114.txt +++ b/900K/text/rot_114.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (6.76, -30.50, -85.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (7.58, -12.06, -45.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.67, 0.11) - Axis 2: (0.37, -0.26, 0.89) - Axis 3: (-0.56, 0.70, 0.44) + Axis 1: (-0.66, 0.75, 0.02) + Axis 2: (0.34, 0.28, 0.90) + Axis 3: (0.67, 0.60, -0.43) Rotation applied: x=-147.2°, y=15.3°, z=-41.8°. diff --git a/900K/text/rot_115.txt b/900K/text/rot_115.txt index cc0898cbf9f99f6ddb9624ac059e6209ae630b6c..f3b2c319af3676085581ce07821d036623a3b8ef 100644 --- a/900K/text/rot_115.txt +++ b/900K/text/rot_115.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (86.49, -19.62, -19.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (44.05, -15.78, -11.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.90, -0.27) - Axis 2: (0.76, -0.43, 0.49) - Axis 3: (0.55, 0.04, -0.83) + Axis 1: (-0.17, -0.24, 0.96) + Axis 2: (-0.98, 0.05, -0.17) + Axis 3: (0.00, 0.97, 0.24) Rotation applied: x=63.9°, y=70.1°, z=2.4°. diff --git a/900K/text/rot_116.txt b/900K/text/rot_116.txt index b17e658477a4c52513ff475785babbfe3caac14a..2d916e10402e655cfbc154ab0ed2c051e1112e6c 100644 --- a/900K/text/rot_116.txt +++ b/900K/text/rot_116.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-9.05, -88.14, -19.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-3.14, -47.79, -4.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, -0.17, 0.96) - Axis 2: (-0.61, 0.74, 0.27) - Axis 3: (0.76, 0.65, -0.06) + Axis 1: (-0.95, -0.26, 0.16) + Axis 2: (-0.14, 0.84, 0.52) + Axis 3: (-0.27, 0.48, -0.84) Rotation applied: x=-67.5°, y=-13.7°, z=-149.0°. diff --git a/900K/text/rot_117.txt b/900K/text/rot_117.txt index ef058ca2e1652155ac4a3c9a714f0f21245463ad..7b212a76580ea9515440bd2f0216e913e235eed4 100644 --- a/900K/text/rot_117.txt +++ b/900K/text/rot_117.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (26.25, -80.76, 31.91) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (8.63, -44.74, 15.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.34, -0.31) - Axis 2: (-0.11, -0.50, 0.86) - Axis 3: (-0.44, 0.80, 0.41) + Axis 1: (-0.46, 0.50, 0.74) + Axis 2: (-0.38, 0.64, -0.67) + Axis 3: (0.80, 0.59, 0.10) Rotation applied: x=54.4°, y=37.8°, z=-64.7°. diff --git a/900K/text/rot_118.txt b/900K/text/rot_118.txt index f8918958077988665c0d609b4e88949dbd6bcf23..02eb0cdf3e78cf1a75e8b799a05d11b99cf713a6 100644 --- a/900K/text/rot_118.txt +++ b/900K/text/rot_118.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (72.38, 46.43, 28.91) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (35.63, 29.40, 13.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.82, -0.24) - Axis 2: (0.82, 0.39, -0.42) - Axis 3: (0.25, 0.42, 0.87) + Axis 1: (-0.12, 0.20, 0.97) + Axis 2: (0.97, 0.22, 0.07) + Axis 3: (-0.20, 0.95, -0.22) Rotation applied: x=160.2°, y=-64.4°, z=88.3°. diff --git a/900K/text/rot_119.txt b/900K/text/rot_119.txt index a36e6146ce16cdc47af0bfc861f31b6ab2a57421..c1c2c264095ca9791b8420292bc36d7327bc057a 100644 --- a/900K/text/rot_119.txt +++ b/900K/text/rot_119.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-26.86, -43.94, 74.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-13.08, -18.42, 42.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.87, -0.48) - Axis 2: (0.45, -0.49, 0.75) - Axis 3: (0.88, 0.11, -0.46) + Axis 1: (-0.99, 0.10, 0.09) + Axis 2: (-0.02, -0.75, 0.66) + Axis 3: (0.13, 0.66, 0.74) Rotation applied: x=9.6°, y=-20.7°, z=173.9°. diff --git a/900K/text/rot_12.txt b/900K/text/rot_12.txt index bd5b3bb2b63e1c8b7de6740c06089abd50ec650e..5b4b7d0f0ab7029ed820a819e1408467708e18c9 100644 --- a/900K/text/rot_12.txt +++ b/900K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (4.90, -52.14, -74.07) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (5.19, -23.17, -41.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.75, 0.42) - Axis 2: (0.53, 0.11, 0.84) - Axis 3: (0.68, -0.65, -0.35) + Axis 1: (-0.83, 0.55, -0.05) + Axis 2: (0.35, 0.60, 0.72) + Axis 3: (0.43, 0.58, -0.69) Rotation applied: x=-166.2°, y=12.7°, z=-31.6°. diff --git a/900K/text/rot_120.txt b/900K/text/rot_120.txt index de9ab3ebed8d7dae1a1721dea3de751f98f71ad4..2b1eb212845d00cec65e12a723a8c7c7ef6821c9 100644 --- a/900K/text/rot_120.txt +++ b/900K/text/rot_120.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-63.99, -54.72, 33.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-37.70, -24.73, 16.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.65, -0.72, 0.25) - Axis 2: (-0.46, -0.11, 0.88) - Axis 3: (-0.61, -0.69, -0.40) + Axis 1: (0.34, 0.58, 0.74) + Axis 2: (0.42, 0.61, -0.67) + Axis 3: (0.84, -0.54, 0.03) Rotation applied: x=49.8°, y=36.8°, z=-136.4°. diff --git a/900K/text/rot_121.txt b/900K/text/rot_121.txt index c8fdf4339376b5f85990e105a8186feccdf7f853..32421bfcf2092e8a460b2e0b0e891302d74712b8 100644 --- a/900K/text/rot_121.txt +++ b/900K/text/rot_121.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (35.46, 5.52, 83.32) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (20.66, -2.51, 43.41) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, -0.91, -0.17) - Axis 2: (-0.28, -0.29, 0.92) - Axis 3: (0.89, 0.30, 0.36) + Axis 1: (-0.91, -0.40, 0.07) + Axis 2: (-0.00, 0.18, 0.98) + Axis 3: (-0.41, 0.90, -0.16) Rotation applied: x=48.5°, y=-8.0°, z=13.4°. diff --git a/900K/text/rot_122.txt b/900K/text/rot_122.txt index 81f50368396c82dc8410ecb0544ec8675acc71d7..ff4901447fc9292da3a8f5fff418252e906c9069 100644 --- a/900K/text/rot_122.txt +++ b/900K/text/rot_122.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (27.22, 33.02, 79.99) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (18.83, 13.74, 42.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.60, 0.09) - Axis 2: (-0.09, -0.27, 0.96) - Axis 3: (0.60, 0.75, 0.27) + Axis 1: (0.58, 0.80, -0.17) + Axis 2: (0.10, -0.27, -0.96) + Axis 3: (0.81, -0.54, 0.23) Rotation applied: x=43.3°, y=-3.2°, z=44.9°. diff --git a/900K/text/rot_123.txt b/900K/text/rot_123.txt index bf21d9e0d0369bad9e8930573fcadf03fc687625..362a097517db5de55a6adc080084171f05fbad83 100644 --- a/900K/text/rot_123.txt +++ b/900K/text/rot_123.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-45.34, 19.40, 76.15) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-20.88, 15.13, 40.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.87, -0.00) - Axis 2: (0.17, -0.10, 0.98) - Axis 3: (0.85, -0.49, -0.20) + Axis 1: (-0.84, 0.48, -0.25) + Axis 2: (-0.36, -0.17, 0.92) + Axis 3: (-0.39, -0.86, -0.32) Rotation applied: x=37.4°, y=0.6°, z=142.5°. diff --git a/900K/text/rot_124.txt b/900K/text/rot_124.txt index aa53375cb999f9ffc043896f0940016fb1338a5d..793e399c4a86dba0b4ae144dd8acff89e147c45f 100644 --- a/900K/text/rot_124.txt +++ b/900K/text/rot_124.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-86.24, 0.73, 28.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-44.60, 5.57, 17.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.92, 0.34) - Axis 2: (0.48, 0.21, -0.85) - Axis 3: (0.86, -0.32, 0.40) + Axis 1: (-0.57, 0.37, -0.73) + Axis 2: (0.82, 0.36, -0.45) + Axis 3: (-0.10, 0.86, 0.51) Rotation applied: x=9.0°, y=31.4°, z=146.4°. diff --git a/900K/text/rot_125.txt b/900K/text/rot_125.txt index 91a3cc8fcb85890188858cc4da9ab2ccc6fecd82..c3c1ee185d5ed0e34ab1ea1a33ea3105169e29cd 100644 --- a/900K/text/rot_125.txt +++ b/900K/text/rot_125.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (39.94, -74.74, 32.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (19.34, -42.31, 12.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.26, 0.43, 0.86) - Axis 2: (0.30, 0.81, -0.50) - Axis 3: (0.92, -0.39, -0.08) + Axis 1: (-0.96, -0.01, 0.28) + Axis 2: (0.20, -0.71, 0.68) + Axis 3: (0.19, 0.71, 0.68) Rotation applied: x=97.9°, y=17.1°, z=-16.1°. diff --git a/900K/text/rot_126.txt b/900K/text/rot_126.txt index 0105009bea9e7d924b50b8e9b7ea18bf3f3269cc..e0cfc4a3299bcee9a742e1b2e0736b5e9cac33df 100644 --- a/900K/text/rot_126.txt +++ b/900K/text/rot_126.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (53.31, 32.82, -65.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (27.32, 12.44, -37.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.83, -0.51) - Axis 2: (-0.96, 0.10, 0.26) - Axis 3: (0.17, -0.55, 0.82) + Axis 1: (-0.56, 0.55, -0.62) + Axis 2: (0.83, 0.41, -0.39) + Axis 3: (-0.04, 0.73, 0.68) Rotation applied: x=173.7°, y=53.9°, z=131.0°. diff --git a/900K/text/rot_127.txt b/900K/text/rot_127.txt index db9345354e877d6109a07438607852d094903f66..4e3c27d432abf5cc8b2cd20c755c073787639f6c 100644 --- a/900K/text/rot_127.txt +++ b/900K/text/rot_127.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (41.30, -65.31, 47.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (26.91, -32.39, 23.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.44, 0.27) - Axis 2: (-0.39, 0.90, 0.20) - Axis 3: (-0.33, 0.07, -0.94) + Axis 1: (0.12, 0.32, 0.94) + Axis 2: (-0.18, 0.94, -0.30) + Axis 3: (0.98, 0.14, -0.17) Rotation applied: x=128.3°, y=-66.9°, z=26.1°. diff --git a/900K/text/rot_128.txt b/900K/text/rot_128.txt index a5d9989a8e43277c604ad5c2e840ee452afb9a0e..d8dead61580de637197518847ccb639afbd03fb8 100644 --- a/900K/text/rot_128.txt +++ b/900K/text/rot_128.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (3.42, 81.14, -40.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-3.34, 41.74, -23.76) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.20, -0.34) - Axis 2: (-0.26, -0.34, 0.90) - Axis 3: (-0.30, 0.92, 0.26) + Axis 1: (0.37, -0.68, -0.63) + Axis 2: (-0.40, -0.73, 0.55) + Axis 3: (0.84, -0.05, 0.55) Rotation applied: x=-167.9°, y=-23.2°, z=120.1°. diff --git a/900K/text/rot_129.txt b/900K/text/rot_129.txt index 498ee25923bc178f49ffe3b3a3463b3e48265d75..8a8992e0f22b3f52b99f5d58f04cd3eafb35ea17 100644 --- a/900K/text/rot_129.txt +++ b/900K/text/rot_129.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-79.58, -18.42, 39.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-42.05, -14.84, 18.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, 0.90, 0.43) - Axis 2: (0.96, -0.05, 0.27) - Axis 3: (0.26, 0.43, -0.86) + Axis 1: (0.18, -0.40, 0.90) + Axis 2: (0.95, -0.17, -0.26) + Axis 3: (0.26, 0.90, 0.35) Rotation applied: x=136.2°, y=-56.7°, z=-95.2°. diff --git a/900K/text/rot_13.txt b/900K/text/rot_13.txt index 34e1d50fbb9414e82ec6597273936bafd95d8dbc..dbafe8c61f7213bffad32d775ea1c43073824ae4 100644 --- a/900K/text/rot_13.txt +++ b/900K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (48.62, 57.86, 50.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (29.50, 26.32, 27.47) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.74, -0.08) - Axis 2: (-0.10, -0.20, -0.98) - Axis 3: (0.74, 0.64, -0.20) + Axis 1: (-0.61, -0.51, 0.61) + Axis 2: (0.16, 0.67, 0.72) + Axis 3: (0.77, -0.54, 0.33) Rotation applied: x=29.1°, y=22.7°, z=32.1°. diff --git a/900K/text/rot_130.txt b/900K/text/rot_130.txt index 981123347f6979e75f5a731392ab8d0586610af7..dc68cf436584f3145c9ff117efa661cba1cd3cf3 100644 --- a/900K/text/rot_130.txt +++ b/900K/text/rot_130.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-69.97, -33.91, -46.73) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-37.67, -12.72, -27.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.89, 0.45) - Axis 2: (1.00, 0.00, -0.10) - Axis 3: (0.09, 0.45, 0.89) + Axis 1: (-0.35, 0.42, 0.84) + Axis 2: (-0.87, -0.48, -0.12) + Axis 3: (-0.35, 0.77, -0.53) Rotation applied: x=142.0°, y=69.8°, z=-70.9°. diff --git a/900K/text/rot_131.txt b/900K/text/rot_131.txt index 20e6deeed90a3303805314d4f17ceb10d1aac5e0..48fbf6ee2ac27d8fd634763f668cffeb91cc012a 100644 --- a/900K/text/rot_131.txt +++ b/900K/text/rot_131.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-76.18, 32.60, 36.93) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-42.40, 17.86, 14.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, -0.03, 0.93) - Axis 2: (-0.38, 0.91, 0.18) - Axis 3: (0.85, 0.42, -0.32) + Axis 1: (-0.60, -0.77, 0.22) + Axis 2: (-0.55, 0.60, 0.59) + Axis 3: (-0.58, 0.23, -0.78) Rotation applied: x=113.5°, y=-8.7°, z=-143.6°. diff --git a/900K/text/rot_132.txt b/900K/text/rot_132.txt index d9bdca0d0b28c8f0e150e55375fb55cbef9061a4..b26462c008dbbd22bfee5f6f28f84f1a8d4cbe59 100644 --- a/900K/text/rot_132.txt +++ b/900K/text/rot_132.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (24.61, -85.51, 17.67) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (7.81, -46.92, 7.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.27, -0.40) - Axis 2: (-0.14, -0.65, 0.75) - Axis 3: (-0.45, 0.71, 0.53) + Axis 1: (-0.48, 0.36, 0.80) + Axis 2: (-0.35, 0.75, -0.56) + Axis 3: (0.80, 0.55, 0.23) Rotation applied: x=63.6°, y=46.0°, z=-59.1°. diff --git a/900K/text/rot_133.txt b/900K/text/rot_133.txt index a8c63ec8055b48eb7177350af0b2af6a473d18a3..a120edbb421df886ca8c2dc9a95bd024e04580f8 100644 --- a/900K/text/rot_133.txt +++ b/900K/text/rot_133.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-0.27, -90.46, 6.82) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-5.79, -47.73, 2.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.05, -0.29) - Axis 2: (-0.24, -0.67, 0.71) - Axis 3: (-0.16, 0.74, 0.65) + Axis 1: (-0.26, 0.39, 0.89) + Axis 2: (-0.17, 0.88, -0.44) + Axis 3: (0.95, 0.27, 0.16) Rotation applied: x=55.8°, y=54.1°, z=-82.2°. diff --git a/900K/text/rot_134.txt b/900K/text/rot_134.txt index 0e8a6a10c80ff2823f6cd409293400fc0ce5e8f0..5b63075a967084f383f14f05ce02d9828ddd02c4 100644 --- a/900K/text/rot_134.txt +++ b/900K/text/rot_134.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (38.68, 11.77, -81.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (24.77, 2.79, -41.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.65, -0.31) - Axis 2: (0.72, 0.59, -0.37) - Axis 3: (0.06, 0.48, 0.87) + Axis 1: (0.37, 0.68, 0.63) + Axis 2: (0.36, 0.52, -0.77) + Axis 3: (0.86, -0.52, 0.05) Rotation applied: x=-105.9°, y=47.1°, z=-100.0°. diff --git a/900K/text/rot_135.txt b/900K/text/rot_135.txt index b8cba33667049cab9bb721c63b9860efb1434502..4c577c965b38b655589e395e110417ae2e554c2f 100644 --- a/900K/text/rot_135.txt +++ b/900K/text/rot_135.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-59.75, 32.04, -60.27) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-27.44, 16.64, -35.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.72, -0.13, -0.68) - Axis 2: (0.21, -0.89, 0.39) - Axis 3: (-0.66, -0.43, -0.62) + Axis 1: (-0.51, -0.77, -0.38) + Axis 2: (-0.69, 0.63, -0.36) + Axis 3: (-0.51, -0.07, 0.85) Rotation applied: x=167.4°, y=37.2°, z=-129.5°. diff --git a/900K/text/rot_136.txt b/900K/text/rot_136.txt index b0e63a323e1a5eced03b9544c1085cc07707f88b..36a6f65df95bd45863b3eaa6bafd050bf1a95433 100644 --- a/900K/text/rot_136.txt +++ b/900K/text/rot_136.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (49.75, 75.66, 5.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (28.29, 38.12, 8.00) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.39, -0.84) - Axis 2: (0.09, -0.89, -0.45) - Axis 3: (0.92, 0.25, -0.30) + Axis 1: (-0.87, 0.16, 0.47) + Axis 2: (-0.17, -0.99, 0.02) + Axis 3: (0.47, -0.06, 0.88) Rotation applied: x=-29.4°, y=15.8°, z=0.5°. diff --git a/900K/text/rot_137.txt b/900K/text/rot_137.txt index 73428e4ed59b9f8562e17de4f11e50cd07f056f4..d8f217268385bd592b7c39a8f435efdacfddc23c 100644 --- a/900K/text/rot_137.txt +++ b/900K/text/rot_137.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-79.39, 3.14, 43.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-41.73, -4.10, 23.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.99, -0.13) - Axis 2: (0.96, 0.14, 0.24) - Axis 3: (0.26, -0.10, -0.96) + Axis 1: (-0.18, -0.16, -0.97) + Axis 2: (0.96, -0.25, -0.14) + Axis 3: (0.22, 0.96, -0.20) Rotation applied: x=-140.2°, y=-87.6°, z=-175.8°. diff --git a/900K/text/rot_138.txt b/900K/text/rot_138.txt index c2fd9e337fb5043f81f0f61c24999866f1ce27dc..3ea0333d77dc62e213cdbcbbad25c7aba1e14a6d 100644 --- a/900K/text/rot_138.txt +++ b/900K/text/rot_138.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-31.97, -76.47, -36.89) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-22.25, -38.61, -18.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.38, 0.17) - Axis 2: (-0.30, -0.89, 0.34) - Axis 3: (0.28, 0.26, 0.92) + Axis 1: (0.11, -0.14, 0.98) + Axis 2: (0.07, 0.99, 0.14) + Axis 3: (0.99, -0.05, -0.12) Rotation applied: x=-26.4°, y=70.8°, z=-176.1°. diff --git a/900K/text/rot_139.txt b/900K/text/rot_139.txt index 6ee9335dbf8d66789d89813f369eb32d7e638813..52f9a3ff46d741ed887e8fa661033fe69414708b 100644 --- a/900K/text/rot_139.txt +++ b/900K/text/rot_139.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (32.21, 68.27, -50.32) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (14.39, 39.77, -22.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.61, 0.68) - Axis 2: (-0.36, 0.58, -0.73) - Axis 3: (0.84, 0.54, 0.02) + Axis 1: (-0.92, -0.23, -0.33) + Axis 2: (-0.17, -0.51, 0.84) + Axis 3: (-0.36, 0.83, 0.43) Rotation applied: x=-100.0°, y=-14.9°, z=30.1°. diff --git a/900K/text/rot_14.txt b/900K/text/rot_14.txt index 26204779c2c7f3a6ea198f6c7eb77bf2dcd02a49..bf9525d5b4180b69e1c6f917f1cf58378063182b 100644 --- a/900K/text/rot_14.txt +++ b/900K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-14.02, -73.20, -51.71) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-9.95, -35.26, -31.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, -0.63, 0.68) - Axis 2: (0.76, 0.62, 0.17) - Axis 3: (0.53, -0.46, -0.71) + Axis 1: (-0.81, 0.15, 0.56) + Axis 2: (-0.31, -0.93, -0.20) + Axis 3: (0.49, -0.34, 0.80) Rotation applied: x=155.2°, y=48.2°, z=-20.7°. diff --git a/900K/text/rot_140.txt b/900K/text/rot_140.txt index 08dd7a4a442fc6309913ef2c509ea6441603168d..1d3863f83d7c734cda24ab33eaa174e90f2a5b34 100644 --- a/900K/text/rot_140.txt +++ b/900K/text/rot_140.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-19.65, 61.42, -63.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-14.11, 34.89, -30.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.43, 0.69) - Axis 2: (0.72, -0.12, 0.68) - Axis 3: (-0.38, -0.89, 0.24) + Axis 1: (-0.66, -0.75, -0.07) + Axis 2: (0.27, -0.32, 0.91) + Axis 3: (-0.70, 0.58, 0.41) Rotation applied: x=-98.5°, y=0.4°, z=63.9°. diff --git a/900K/text/rot_141.txt b/900K/text/rot_141.txt index 8c42e5e24a0e09481dfb387b3ff8df57cdf5ac69..a56ce41df2803a1fe76f284f5e3e1893e43e2f53 100644 --- a/900K/text/rot_141.txt +++ b/900K/text/rot_141.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-45.36, -18.60, -76.33) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-28.19, -12.10, -37.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.74, 0.32, -0.59) - Axis 2: (0.12, 0.80, 0.58) - Axis 3: (0.66, -0.50, 0.55) + Axis 1: (-0.54, 0.80, -0.25) + Axis 2: (-0.13, -0.37, -0.92) + Axis 3: (0.83, 0.46, -0.30) Rotation applied: x=-99.4°, y=19.9°, z=139.4°. diff --git a/900K/text/rot_142.txt b/900K/text/rot_142.txt index da376017bc8d5925287f35c0abdedf0ed22c1cb4..a151a5ef210f621eef3e18fd8d6a30662eb90c56 100644 --- a/900K/text/rot_142.txt +++ b/900K/text/rot_142.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-78.30, 44.71, 10.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-38.78, 28.35, 3.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, 0.77, -0.43) - Axis 2: (0.39, -0.62, -0.68) - Axis 3: (0.80, -0.15, 0.59) + Axis 1: (-0.55, -0.14, -0.82) + Axis 2: (0.81, -0.33, -0.49) + Axis 3: (0.20, 0.93, -0.30) Rotation applied: x=69.2°, y=50.0°, z=169.8°. diff --git a/900K/text/rot_143.txt b/900K/text/rot_143.txt index 7ff9a9f7d3d976634981c7bec27f5c2b66d214ad..81eb04d61f8dd2a7193566f4272979d1da4f2d8f 100644 --- a/900K/text/rot_143.txt +++ b/900K/text/rot_143.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (47.70, -70.44, -31.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (20.52, -40.54, -15.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.52, 0.07) - Axis 2: (-0.50, 0.76, -0.40) - Axis 3: (-0.16, 0.38, 0.91) + Axis 1: (0.07, 0.01, 1.00) + Axis 2: (0.77, -0.63, -0.05) + Axis 3: (0.63, 0.78, -0.05) Rotation applied: x=-5.9°, y=73.4°, z=-102.1°. diff --git a/900K/text/rot_144.txt b/900K/text/rot_144.txt index a29b5d9370a8449fea878e66087fc17935e8c3e5..0e9177d22048e103aa7248d8a17ca76c4389e433 100644 --- a/900K/text/rot_144.txt +++ b/900K/text/rot_144.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (17.93, -61.51, -64.22) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (4.11, -31.74, -35.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.21, -0.36) - Axis 2: (0.17, 0.98, 0.13) - Axis 3: (0.38, 0.05, -0.92) + Axis 1: (0.43, 0.47, -0.77) + Axis 2: (0.31, -0.88, -0.36) + Axis 3: (0.85, 0.08, 0.52) Rotation applied: x=179.4°, y=66.5°, z=43.9°. diff --git a/900K/text/rot_145.txt b/900K/text/rot_145.txt index 372c835d3772bf2315b01dd263e0fd8f012bf16c..c43635f8d86b76e897d32a053d7cf897d5a7042d 100644 --- a/900K/text/rot_145.txt +++ b/900K/text/rot_145.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-21.51, 33.16, 81.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-16.37, 14.63, 42.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.57, -0.06) - Axis 2: (-0.55, 0.76, 0.34) - Axis 3: (0.15, -0.31, 0.94) + Axis 1: (0.38, -0.60, 0.70) + Axis 2: (-0.14, 0.71, 0.69) + Axis 3: (0.91, 0.36, -0.19) Rotation applied: x=54.9°, y=-56.4°, z=-73.9°. diff --git a/900K/text/rot_146.txt b/900K/text/rot_146.txt index 54599b27d031db8b574242ea3328822857f3b8af..cb462b4c48b323491f3f3fffbd0e9fe43941535b 100644 --- a/900K/text/rot_146.txt +++ b/900K/text/rot_146.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (45.33, -5.86, 78.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (28.28, -0.13, 38.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.57, 0.44) - Axis 2: (-0.72, 0.59, -0.37) - Axis 3: (0.04, 0.57, 0.82) + Axis 1: (-0.28, 0.76, 0.58) + Axis 2: (-0.40, 0.46, -0.79) + Axis 3: (0.87, 0.45, -0.18) Rotation applied: x=82.1°, y=-41.6°, z=91.1°. diff --git a/900K/text/rot_147.txt b/900K/text/rot_147.txt index 9090780264bcf253f15428613b066bf8d35b21f9..7ed305ccf1f446a876d01b96f6bd8c3ea88a25f3 100644 --- a/900K/text/rot_147.txt +++ b/900K/text/rot_147.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-16.44, 60.33, 65.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-7.39, 36.10, 30.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, -0.70, 0.69) - Axis 2: (0.55, 0.52, 0.65) - Axis 3: (0.82, -0.49, -0.30) + Axis 1: (-0.98, 0.21, -0.00) + Axis 2: (0.09, 0.41, 0.91) + Axis 3: (0.19, 0.89, -0.42) Rotation applied: x=82.7°, y=-4.1°, z=152.5°. diff --git a/900K/text/rot_148.txt b/900K/text/rot_148.txt index d9e58683828f20878537b64fe86cafe526ecbe50..1f2e35dcb6b9fede7c24ab58404af65ec3ce6b27 100644 --- a/900K/text/rot_148.txt +++ b/900K/text/rot_148.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-51.98, -25.90, 69.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-22.68, -14.17, 40.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.00, -0.54) - Axis 2: (-0.27, -0.87, 0.41) - Axis 3: (-0.47, 0.49, 0.73) + Axis 1: (0.32, -0.82, -0.48) + Axis 2: (-0.70, -0.54, 0.47) + Axis 3: (0.64, -0.19, 0.74) Rotation applied: x=-2.0°, y=-44.3°, z=114.2°. diff --git a/900K/text/rot_149.txt b/900K/text/rot_149.txt index 1e3b0c0fad208b8f31066075c93ec9d6fe23435e..8c26aea15403d0920b3331b9c6c60c190e455d3f 100644 --- a/900K/text/rot_149.txt +++ b/900K/text/rot_149.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-4.19, 56.45, 70.89) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (3.52, 29.29, 38.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.06, -0.03) - Axis 2: (-0.03, -0.10, 0.99) - Axis 3: (0.06, 0.99, 0.10) + Axis 1: (0.06, 0.94, -0.34) + Axis 2: (0.33, -0.34, -0.88) + Axis 3: (0.94, 0.06, 0.33) Rotation applied: x=35.2°, y=5.9°, z=78.8°. diff --git a/900K/text/rot_15.txt b/900K/text/rot_15.txt index e85c7f10594111743bede960dfa00862659cdf32..29fa0456fc539d42b1dd93bc37330b64d41a5c4b 100644 --- a/900K/text/rot_15.txt +++ b/900K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (6.57, -21.98, 87.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (3.28, -5.97, 47.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.98, 0.18) - Axis 2: (0.74, -0.05, 0.67) - Axis 3: (0.67, 0.21, -0.72) + Axis 1: (-0.92, -0.18, 0.35) + Axis 2: (-0.39, 0.45, -0.80) + Axis 3: (0.02, 0.88, 0.48) Rotation applied: x=29.6°, y=-35.5°, z=-175.4°. diff --git a/900K/text/rot_150.txt b/900K/text/rot_150.txt index 5cf787b69e67311dee75753a796091030810ad20..76d9b3a6612fa138974029af4d05d13b5db239ec 100644 --- a/900K/text/rot_150.txt +++ b/900K/text/rot_150.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-16.40, -47.39, 75.60) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.80, -21.21, 41.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.64, 0.16) - Axis 2: (0.26, 0.07, 0.96) - Axis 3: (0.61, 0.76, -0.22) + Axis 1: (-0.65, -0.73, -0.22) + Axis 2: (0.23, -0.46, 0.86) + Axis 3: (-0.72, 0.51, 0.47) Rotation applied: x=28.4°, y=-2.3°, z=-137.6°. diff --git a/900K/text/rot_151.txt b/900K/text/rot_151.txt index 3513ad5f36ba0bb1b67a3b38a850915a7841a124..4d078ba72a41d0d70d8443c5bdb179c5fa547638 100644 --- a/900K/text/rot_151.txt +++ b/900K/text/rot_151.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (87.05, -21.59, -13.63) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (46.24, -7.29, -11.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, -0.76, 0.64) - Axis 2: (-0.51, 0.56, 0.65) - Axis 3: (0.86, 0.31, 0.40) + Axis 1: (-0.56, -0.52, -0.65) + Axis 2: (-0.77, 0.61, 0.18) + Axis 3: (-0.30, -0.60, 0.74) Rotation applied: x=165.8°, y=-25.9°, z=35.0°. diff --git a/900K/text/rot_152.txt b/900K/text/rot_152.txt index b3c13dd047a378b264a8aa7068d2497e1540ce07..a26cbbae1cc98dc003fbe74ce523a53a46c21152 100644 --- a/900K/text/rot_152.txt +++ b/900K/text/rot_152.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-72.50, -31.41, 44.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-38.59, -11.55, 26.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, -0.91, -0.41) - Axis 2: (-0.17, -0.42, 0.89) - Axis 3: (0.98, -0.02, 0.18) + Axis 1: (-0.81, 0.19, -0.55) + Axis 2: (0.52, 0.65, -0.55) + Axis 3: (-0.25, 0.74, 0.63) Rotation applied: x=8.8°, y=17.4°, z=166.6°. diff --git a/900K/text/rot_153.txt b/900K/text/rot_153.txt index 63faa831db24569d835118928ed09304c4e5f784..a8a84ef57aefd09175386037df6831704af1c33b 100644 --- a/900K/text/rot_153.txt +++ b/900K/text/rot_153.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-88.43, -14.62, -14.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-47.49, -1.99, -7.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, -0.99, 0.10) - Axis 2: (0.82, 0.01, -0.57) - Axis 3: (0.56, 0.13, 0.82) + Axis 1: (0.15, 0.13, 0.98) + Axis 2: (0.90, 0.39, -0.19) + Axis 3: (-0.40, 0.91, -0.06) Rotation applied: x=35.4°, y=67.3°, z=179.8°. diff --git a/900K/text/rot_154.txt b/900K/text/rot_154.txt index 319b41a9f4a91cb7de2f089dc2f89a76eed08ecd..37cad5f872d3223b8ada6bda4715e06338c2bf8f 100644 --- a/900K/text/rot_154.txt +++ b/900K/text/rot_154.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (43.19, -40.46, -68.75) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (18.27, -20.18, -39.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.29, -0.57) - Axis 2: (0.02, 0.90, 0.43) - Axis 3: (0.63, 0.32, -0.70) + Axis 1: (-0.59, -0.67, 0.44) + Axis 2: (-0.49, 0.74, 0.46) + Axis 3: (-0.64, 0.05, -0.77) Rotation applied: x=176.7°, y=42.0°, z=45.5°. diff --git a/900K/text/rot_155.txt b/900K/text/rot_155.txt index f461b98311e67a1b305778e0a7373739fdb1cf2c..5afe8b1e489bed1a6c796385cfdd67a613a4d109 100644 --- a/900K/text/rot_155.txt +++ b/900K/text/rot_155.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (86.53, -9.97, -25.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (47.21, -1.47, -9.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, 0.61, 0.76) - Axis 2: (0.64, 0.50, -0.59) - Axis 3: (0.74, -0.62, 0.27) + Axis 1: (0.39, -0.78, 0.49) + Axis 2: (0.77, -0.02, -0.64) + Axis 3: (-0.51, -0.62, -0.59) Rotation applied: x=-88.7°, y=-28.9°, z=-45.5°. diff --git a/900K/text/rot_156.txt b/900K/text/rot_156.txt index 1a838c332006c119d257f46d89716f7d3165b9df..dc0e9298e31c28849934341f873687a0a4144650 100644 --- a/900K/text/rot_156.txt +++ b/900K/text/rot_156.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-22.24, -87.22, -11.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.25, -47.16, -7.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.16, 0.17) - Axis 2: (0.23, 0.59, 0.78) - Axis 3: (-0.02, -0.79, 0.61) + Axis 1: (0.07, -0.46, 0.88) + Axis 2: (0.53, 0.77, 0.36) + Axis 3: (0.85, -0.44, -0.30) Rotation applied: x=-165.4°, y=-46.5°, z=-77.3°. diff --git a/900K/text/rot_157.txt b/900K/text/rot_157.txt index 1360c827f58eb521064150715bdfb24baeae678a..cff872892e2d30e5a84c19c80ea30788205dd25b 100644 --- a/900K/text/rot_157.txt +++ b/900K/text/rot_157.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-81.68, -17.00, -35.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-43.45, -13.73, -15.52) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.77, 0.63) - Axis 2: (0.36, 0.58, 0.73) - Axis 3: (0.93, -0.26, -0.25) + Axis 1: (-0.69, 0.49, 0.53) + Axis 2: (0.67, 0.14, 0.73) + Axis 3: (-0.29, -0.86, 0.42) Rotation applied: x=-101.4°, y=-28.2°, z=162.1°. diff --git a/900K/text/rot_158.txt b/900K/text/rot_158.txt index ee06f7c41f76115dff5e618b56d574ae2d97fa02..e6d21de16f72eabb75bbc4a8b3e7a6987635d979 100644 --- a/900K/text/rot_158.txt +++ b/900K/text/rot_158.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-43.68, -79.32, 5.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-20.84, -42.61, 8.22) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, -0.05, 0.94) - Axis 2: (-0.24, 0.96, 0.14) - Axis 3: (0.91, 0.27, -0.32) + Axis 1: (-0.92, 0.17, 0.34) + Axis 2: (-0.28, -0.91, -0.30) + Axis 3: (0.26, -0.37, 0.89) Rotation applied: x=-57.2°, y=-27.6°, z=-175.2°. diff --git a/900K/text/rot_159.txt b/900K/text/rot_159.txt index 78016e379611e44834c2b314faa6b4fdf9f0ebd6..316f9f12adf8f1be42a351d4d1c54ff1409d4370 100644 --- a/900K/text/rot_159.txt +++ b/900K/text/rot_159.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-2.97, 22.63, 87.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (3.58, 9.40, 47.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.39, -0.06) - Axis 2: (-0.25, -0.46, 0.85) - Axis 3: (0.30, 0.80, 0.52) + Axis 1: (0.37, 0.92, 0.10) + Axis 2: (0.40, -0.06, -0.91) + Axis 3: (0.84, -0.38, 0.39) Rotation applied: x=36.2°, y=-19.9°, z=60.5°. diff --git a/900K/text/rot_16.txt b/900K/text/rot_16.txt index 8f1ac1e9aed558aa6596dd641d98e65aa137aa36..b285b6e12cbb997dd869b9bf4f5da25db09725ec 100644 --- a/900K/text/rot_16.txt +++ b/900K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-17.74, -80.13, -38.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-14.97, -40.88, -20.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.32, -0.07) - Axis 2: (0.32, 0.89, -0.32) - Axis 3: (0.04, 0.32, 0.95) + Axis 1: (0.11, 0.09, -0.99) + Axis 2: (0.02, -1.00, -0.09) + Axis 3: (0.99, 0.01, 0.11) Rotation applied: x=9.0°, y=82.6°, z=-137.5°. diff --git a/900K/text/rot_160.txt b/900K/text/rot_160.txt index bc0099c0ae0b9dde80a5b31ccef7cfd251a46be1..19cd11b87cce5f6572ec3411076c20de959fd5bf 100644 --- a/900K/text/rot_160.txt +++ b/900K/text/rot_160.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (18.76, -88.75, -1.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (4.33, -47.95, 0.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.14, 0.12) - Axis 2: (-0.18, 0.70, -0.69) - Axis 3: (-0.02, 0.70, 0.72) + Axis 1: (0.05, 0.32, 0.94) + Axis 2: (-0.49, 0.83, -0.26) + Axis 3: (0.87, 0.45, -0.20) Rotation applied: x=14.4°, y=55.2°, z=-105.1°. diff --git a/900K/text/rot_161.txt b/900K/text/rot_161.txt index f73721216be5e08896a49c0cb03006caa482d00f..0600698775b86e1dac532500891faa4aa075cdbd 100644 --- a/900K/text/rot_161.txt +++ b/900K/text/rot_161.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-24.54, -13.96, -86.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.21, -1.72, -46.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, -0.97, 0.15) - Axis 2: (0.84, -0.10, 0.53) - Axis 3: (-0.50, 0.23, 0.83) + Axis 1: (-0.81, 0.27, 0.52) + Axis 2: (0.58, 0.33, 0.74) + Axis 3: (-0.03, -0.91, 0.42) Rotation applied: x=-147.1°, y=46.0°, z=-10.3°. diff --git a/900K/text/rot_162.txt b/900K/text/rot_162.txt index d7e6e10b198173150070d4d6f0a21c09366c39cf..658527431ef2443a60d27bbc1a7d8829f778c4d3 100644 --- a/900K/text/rot_162.txt +++ b/900K/text/rot_162.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (58.25, 58.43, 37.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (31.60, 27.07, 24.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.71, -0.68) - Axis 2: (0.04, -0.69, -0.72) - Axis 3: (0.99, 0.15, -0.09) + Axis 1: (-0.90, 0.15, 0.40) + Axis 2: (-0.31, -0.88, -0.36) + Axis 3: (0.30, -0.44, 0.85) Rotation applied: x=-8.2°, y=8.2°, z=-5.0°. diff --git a/900K/text/rot_163.txt b/900K/text/rot_163.txt index 70b1c1212550e8cb622c656bdca83cee722ebf61..4be079d094cbf482a106bccaeba86d27f5c4e2c4 100644 --- a/900K/text/rot_163.txt +++ b/900K/text/rot_163.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (76.35, -41.88, 25.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (43.01, -17.00, 13.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, 0.91, 0.04) - Axis 2: (0.82, -0.34, -0.46) - Axis 3: (-0.41, 0.22, -0.89) + Axis 1: (0.01, -0.07, 1.00) + Axis 2: (0.73, -0.69, -0.05) + Axis 3: (0.69, 0.73, 0.04) Rotation applied: x=-158.8°, y=-73.7°, z=-6.4°. diff --git a/900K/text/rot_164.txt b/900K/text/rot_164.txt index 4ce5affd20b0e6e45d593c2d145384c2893d19ac..b5d911f063729df7a2136dcac1484ffc436deb24 100644 --- a/900K/text/rot_164.txt +++ b/900K/text/rot_164.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (58.64, -68.70, 8.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (26.80, -39.90, 2.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.58, -0.37) - Axis 2: (0.20, -0.69, 0.69) - Axis 3: (-0.66, 0.43, 0.62) + Axis 1: (-0.52, 0.08, 0.85) + Axis 2: (0.68, -0.57, 0.47) + Axis 3: (-0.53, -0.82, -0.24) Rotation applied: x=63.8°, y=52.1°, z=-34.7°. diff --git a/900K/text/rot_165.txt b/900K/text/rot_165.txt index 7381c81a68ad691045bad926194944aae6bf000e..b3ce31ef84c23a6983785d08bc0d1ef828ddc4b0 100644 --- a/900K/text/rot_165.txt +++ b/900K/text/rot_165.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (82.84, 36.70, -4.56) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (44.93, 15.88, -6.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, 0.57, 0.81) - Axis 2: (0.91, -0.24, 0.33) - Axis 3: (0.39, 0.78, -0.49) + Axis 1: (0.05, -0.82, 0.57) + Axis 2: (0.89, 0.30, 0.35) + Axis 3: (-0.46, 0.49, 0.74) Rotation applied: x=110.7°, y=40.2°, z=74.4°. diff --git a/900K/text/rot_166.txt b/900K/text/rot_166.txt index c361e7516f5b7398973543ed96a2e773214ff8a1..42d8bb8beb68c364d1f6b165b6f00b4cb0d45565 100644 --- a/900K/text/rot_166.txt +++ b/900K/text/rot_166.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (51.26, -72.91, 16.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (30.30, -37.16, 4.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, 0.31, -0.76) - Axis 2: (0.05, -0.94, -0.34) - Axis 3: (0.82, -0.16, 0.55) + Axis 1: (-0.71, -0.26, -0.65) + Axis 2: (0.18, -0.97, 0.18) + Axis 3: (-0.68, 0.01, 0.73) Rotation applied: x=142.3°, y=-30.4°, z=5.1°. diff --git a/900K/text/rot_167.txt b/900K/text/rot_167.txt index 65f795b902ae62db5721f2db10b0b818a2b377e4..828dadb628bcdfe385010258d792e30b006ac40e 100644 --- a/900K/text/rot_167.txt +++ b/900K/text/rot_167.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (13.24, 70.73, -55.24) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (2.49, 40.00, -26.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.74, -0.45, -0.50) - Axis 2: (0.39, -0.32, 0.86) - Axis 3: (-0.55, -0.83, -0.06) + Axis 1: (-0.67, -0.61, -0.42) + Axis 2: (-0.13, -0.46, 0.88) + Axis 3: (-0.73, 0.65, 0.23) Rotation applied: x=-113.0°, y=-17.4°, z=57.2°. diff --git a/900K/text/rot_168.txt b/900K/text/rot_168.txt index 72e375c4105e0db9f49f2c72b142f54116e658af..b62730b5c029df853144bec1f071626429d16876 100644 --- a/900K/text/rot_168.txt +++ b/900K/text/rot_168.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (88.21, -5.87, -20.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (47.47, 1.80, -7.80) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, 0.81, 0.58) - Axis 2: (0.61, 0.40, -0.69) - Axis 3: (0.79, -0.43, 0.44) + Axis 1: (-0.45, 0.57, -0.69) + Axis 2: (0.79, -0.10, -0.60) + Axis 3: (0.41, 0.81, 0.41) Rotation applied: x=-102.0°, y=-40.0°, z=-31.2°. diff --git a/900K/text/rot_169.txt b/900K/text/rot_169.txt index 0ec03ceb4e4f5992538b4f767756a440d7bd874f..f2d02ca1a3be99415ecbb69c99ba91f90384e765 100644 --- a/900K/text/rot_169.txt +++ b/900K/text/rot_169.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (23.32, 26.70, 83.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (7.15, 16.65, 44.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.37, 0.07) - Axis 2: (0.36, 0.84, 0.41) - Axis 3: (-0.09, -0.41, 0.91) + Axis 1: (-0.23, -0.73, 0.64) + Axis 2: (0.58, 0.43, 0.69) + Axis 3: (0.78, -0.53, -0.33) Rotation applied: x=40.7°, y=-53.9°, z=-118.6°. diff --git a/900K/text/rot_17.txt b/900K/text/rot_17.txt index b262d1925fc30d3465457ce0b9a635a6d379dd32..c2230b9027736e35b9cde404dfa0cf0102403c53 100644 --- a/900K/text/rot_17.txt +++ b/900K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (73.80, 45.11, -27.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (35.54, 27.42, -17.41) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.63, -0.64, 0.44) - Axis 2: (-0.58, -0.01, 0.82) - Axis 3: (-0.52, -0.77, -0.37) + Axis 1: (0.23, 0.69, 0.69) + Axis 2: (0.91, 0.10, -0.40) + Axis 3: (-0.35, 0.72, -0.60) Rotation applied: x=-177.4°, y=-28.0°, z=69.8°. diff --git a/900K/text/rot_170.txt b/900K/text/rot_170.txt index 4ec70e18da95daa3c6232cb4eba6cac7a77a409a..af21a0bac1b4ad3d956d55fbbd16180f0716a9f6 100644 --- a/900K/text/rot_170.txt +++ b/900K/text/rot_170.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (86.78, 26.38, -1.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (44.57, 17.43, -5.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, -0.64, 0.72) - Axis 2: (0.81, -0.24, -0.53) - Axis 3: (0.51, 0.73, 0.45) + Axis 1: (-0.11, -0.76, -0.65) + Axis 2: (-0.99, 0.12, 0.03) + Axis 3: (-0.06, -0.64, 0.76) Rotation applied: x=155.8°, y=-27.1°, z=70.7°. diff --git a/900K/text/rot_171.txt b/900K/text/rot_171.txt index accd29cc8fe28f06c6a312b7b193bc7c794b9472..149824f294d189ce4b14b6dce06ee2a5105a3cd9 100644 --- a/900K/text/rot_171.txt +++ b/900K/text/rot_171.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (84.12, 31.46, -12.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (45.08, 16.85, -1.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.04, 0.99) - Axis 2: (0.44, 0.90, -0.01) - Axis 3: (0.89, -0.43, -0.10) + Axis 1: (-0.62, 0.78, 0.10) + Axis 2: (0.70, 0.61, -0.38) + Axis 3: (0.36, 0.16, 0.92) Rotation applied: x=-54.1°, y=-1.6°, z=-37.6°. diff --git a/900K/text/rot_172.txt b/900K/text/rot_172.txt index 863eb8995b2a48a9085e71cfae4cf765ba01fce1..c6f2606a95e7d92faa3d2dde7b0b20222e99cc92 100644 --- a/900K/text/rot_172.txt +++ b/900K/text/rot_172.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-61.08, -23.16, 62.95) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-27.91, -13.12, 36.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.77, -0.08, 0.63) - Axis 2: (-0.37, -0.86, 0.36) - Axis 3: (0.51, -0.51, -0.69) + Axis 1: (0.31, -0.83, -0.46) + Axis 2: (0.78, 0.50, -0.37) + Axis 3: (-0.54, 0.24, -0.80) Rotation applied: x=-10.6°, y=-42.7°, z=115.9°. diff --git a/900K/text/rot_173.txt b/900K/text/rot_173.txt index 1c2b1d01457c0fa6f1a26c6bd2719bae0921ca6d..ad1803659713c42c41ec2e798d31d36fb3ff902e 100644 --- a/900K/text/rot_173.txt +++ b/900K/text/rot_173.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (7.26, -86.78, -25.41) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (2.16, -44.29, -18.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, -0.32, 0.92) - Axis 2: (0.63, 0.77, 0.11) - Axis 3: (0.74, -0.55, -0.37) + Axis 1: (-0.95, 0.17, 0.28) + Axis 2: (-0.16, -0.99, 0.06) + Axis 3: (0.28, 0.01, 0.96) Rotation applied: x=139.7°, y=27.2°, z=-22.4°. diff --git a/900K/text/rot_174.txt b/900K/text/rot_174.txt index 93b0ff927c1d297a42ef9440aaf1880774c52d2a..84cae51ffd9b18cf386b7598c2f05fc444f59b4c 100644 --- a/900K/text/rot_174.txt +++ b/900K/text/rot_174.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-5.77, -8.20, -90.16) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.04, -9.23, -46.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, 0.80, -0.18) - Axis 2: (0.49, -0.51, -0.71) - Axis 3: (0.66, -0.32, 0.68) + Axis 1: (-0.80, 0.51, -0.31) + Axis 2: (-0.35, 0.04, 0.94) + Axis 3: (0.49, 0.86, 0.15) Rotation applied: x=-126.4°, y=29.9°, z=159.1°. diff --git a/900K/text/rot_175.txt b/900K/text/rot_175.txt index 0521d8d48ee409a5e62c51c3255679d80b85b537..b73b7715baab8fefb556f91b5ef4747009485ce4 100644 --- a/900K/text/rot_175.txt +++ b/900K/text/rot_175.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-20.54, 40.75, 78.40) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.56, 25.28, 40.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.67, 0.24) - Axis 2: (0.35, -0.03, 0.94) - Axis 3: (-0.62, 0.74, 0.25) + Axis 1: (-0.72, 0.68, -0.17) + Axis 2: (-0.19, 0.05, 0.98) + Axis 3: (0.67, 0.74, 0.09) Rotation applied: x=51.6°, y=-1.4°, z=125.5°. diff --git a/900K/text/rot_176.txt b/900K/text/rot_176.txt index e39e24705c9659e8b48d0338812efaa5ba93e248..fae07cc0860ed6f690228c159c1921200a59af8a 100644 --- a/900K/text/rot_176.txt +++ b/900K/text/rot_176.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-87.42, 21.88, -10.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-44.70, 17.14, -5.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, 0.95, 0.01) - Axis 2: (0.76, -0.24, -0.61) - Axis 3: (0.58, -0.19, 0.79) + Axis 1: (-0.20, 0.06, -0.98) + Axis 2: (-0.98, -0.04, 0.19) + Axis 3: (0.02, -1.00, -0.07) Rotation applied: x=21.3°, y=63.3°, z=144.5°. diff --git a/900K/text/rot_177.txt b/900K/text/rot_177.txt index 47b23c7d90b6cca6d1419c5c03e73deb19ad52a7..54b3e9ed926af27a17273d2dffb52d58db4b697e 100644 --- a/900K/text/rot_177.txt +++ b/900K/text/rot_177.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-66.99, -58.18, 18.91) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-36.38, -31.24, 4.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.11, 0.99) - Axis 2: (-0.99, 0.05, 0.09) - Axis 3: (0.04, 0.99, -0.12) + Axis 1: (-0.39, 0.92, -0.08) + Axis 2: (0.84, 0.32, -0.45) + Axis 3: (0.39, 0.24, 0.89) Rotation applied: x=121.2°, y=1.8°, z=-81.5°. diff --git a/900K/text/rot_178.txt b/900K/text/rot_178.txt index 823aedf151330918cbfa1d42578d8dccf70afa99..889833e383812b9b21d2d61cf7020cf990dc85f1 100644 --- a/900K/text/rot_178.txt +++ b/900K/text/rot_178.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (35.63, -15.58, 81.96) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (13.76, -10.51, 44.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.45, 0.22) - Axis 2: (-0.01, 0.46, 0.89) - Axis 3: (-0.50, 0.77, -0.41) + Axis 1: (-0.47, 0.89, 0.02) + Axis 2: (-0.48, -0.23, -0.85) + Axis 3: (0.75, 0.40, -0.53) Rotation applied: x=26.2°, y=-13.9°, z=-67.3°. diff --git a/900K/text/rot_179.txt b/900K/text/rot_179.txt index a1482c0146ae381619c446d0f0913211fe6f22a7..54e777be67af1e61eba8b5b84b9cbf3fe2cc88a5 100644 --- a/900K/text/rot_179.txt +++ b/900K/text/rot_179.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (71.89, 53.72, 13.23) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (37.60, 27.27, 12.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.27, 0.96) - Axis 2: (0.14, 0.95, 0.28) - Axis 3: (0.99, -0.15, 0.02) + Axis 1: (-0.83, 0.55, 0.12) + Axis 2: (0.54, 0.84, -0.08) + Axis 3: (0.14, 0.00, 0.99) Rotation applied: x=-36.6°, y=-4.7°, z=-22.3°. diff --git a/900K/text/rot_18.txt b/900K/text/rot_18.txt index 4818e092a5fce757a6253d91ca386babd3dba535..7c22bef1247bb4bd018bbee4121bb016452a2117 100644 --- a/900K/text/rot_18.txt +++ b/900K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (57.83, -5.08, -69.71) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (29.84, 3.00, -37.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.99, -0.07) - Axis 2: (-0.08, -0.07, -0.99) - Axis 3: (0.99, 0.09, -0.09) + Axis 1: (-0.93, -0.10, -0.35) + Axis 2: (-0.36, 0.36, 0.86) + Axis 3: (-0.04, -0.93, 0.37) Rotation applied: x=-147.2°, y=-6.4°, z=13.4°. diff --git a/900K/text/rot_180.txt b/900K/text/rot_180.txt index 7ce6d2eb94841cbce707041ba3b4da620fd23a80..f48497885e0f826edf7f22e59508bd336445e2ed 100644 --- a/900K/text/rot_180.txt +++ b/900K/text/rot_180.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-83.19, 34.95, 9.34) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-41.53, 23.45, 6.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, 0.86, 0.21) - Axis 2: (0.63, -0.15, -0.76) - Axis 3: (0.62, -0.48, 0.62) + Axis 1: (-0.29, 0.36, -0.89) + Axis 2: (0.94, -0.04, -0.33) + Axis 3: (0.15, 0.93, 0.33) Rotation applied: x=10.8°, y=46.5°, z=127.2°. diff --git a/900K/text/rot_181.txt b/900K/text/rot_181.txt index 8c93fee60d36fbc73239110e9c68fc2507bca48d..b10bd1877a86710b9cfc0fbf12a0b59bdd375a78 100644 --- a/900K/text/rot_181.txt +++ b/900K/text/rot_181.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (51.11, -53.19, -52.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (27.98, -23.54, -31.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.20, -0.83, 0.53) - Axis 2: (0.13, 0.51, 0.85) - Axis 3: (0.97, -0.24, -0.01) + Axis 1: (-0.93, 0.01, -0.36) + Axis 2: (-0.21, 0.81, 0.55) + Axis 3: (0.30, 0.59, -0.75) Rotation applied: x=-175.6°, y=-5.6°, z=-1.4°. diff --git a/900K/text/rot_182.txt b/900K/text/rot_182.txt index f1003101d99356cc8ea2a726241e06b76004cc9f..85df8ac8c5d12a79267e1c744d0a143900649dcc 100644 --- a/900K/text/rot_182.txt +++ b/900K/text/rot_182.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-4.37, -85.79, -29.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-3.57, -46.96, -10.00) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.23, 0.93) - Axis 2: (-0.62, 0.79, 0.01) - Axis 3: (0.73, 0.57, 0.37) + Axis 1: (-0.93, -0.17, -0.34) + Axis 2: (-0.32, 0.82, 0.46) + Axis 3: (-0.20, -0.54, 0.82) Rotation applied: x=-57.5°, y=13.5°, z=-154.1°. diff --git a/900K/text/rot_183.txt b/900K/text/rot_183.txt index 98b7f6f2fa7e162de7f2f0f7a445350ffe4be7a9..c267d9fd715020f5f407f06e157b3314669b3efc 100644 --- a/900K/text/rot_183.txt +++ b/900K/text/rot_183.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-43.66, -21.87, 76.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-26.77, -14.67, 37.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.58, -0.57) - Axis 2: (-0.81, 0.33, 0.48) - Axis 3: (0.09, -0.74, 0.66) + Axis 1: (0.44, -0.81, 0.40) + Axis 2: (-0.46, 0.17, 0.87) + Axis 3: (0.77, 0.57, 0.30) Rotation applied: x=83.9°, y=-28.1°, z=-78.2°. diff --git a/900K/text/rot_184.txt b/900K/text/rot_184.txt index 63d5a1325448c6cf5d61d5a997883deca514610e..df3e9239c9c65465d0b563703e0525857d750d23 100644 --- a/900K/text/rot_184.txt +++ b/900K/text/rot_184.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (10.85, 86.03, 26.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (0.05, 46.27, 13.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.08, -0.08) - Axis 2: (0.11, 0.88, -0.46) - Axis 3: (-0.03, 0.46, 0.89) + Axis 1: (-0.07, 0.03, 1.00) + Axis 2: (0.41, 0.91, -0.00) + Axis 3: (0.91, -0.41, 0.07) Rotation applied: x=179.9°, y=-70.6°, z=123.3°. diff --git a/900K/text/rot_185.txt b/900K/text/rot_185.txt index 0d3ae64a81e57c4548b9c6f3c258950d72ce77b8..5d0696b80cde375a62665dfe7f2945ca8d857a49 100644 --- a/900K/text/rot_185.txt +++ b/900K/text/rot_185.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (53.88, -18.87, 70.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (24.82, -7.03, 40.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.46, 0.56) - Axis 2: (0.72, 0.48, 0.50) - Axis 3: (0.04, -0.75, 0.66) + Axis 1: (-0.27, -0.89, 0.37) + Axis 2: (0.86, -0.05, 0.50) + Axis 3: (-0.43, 0.46, 0.78) Rotation applied: x=-0.7°, y=-37.6°, z=-104.3°. diff --git a/900K/text/rot_186.txt b/900K/text/rot_186.txt index 16c207a8d594360c076c0326fe6a949fc186918e..1126ee229ddd8a7f12a8913bfe128043ba3dc6fb 100644 --- a/900K/text/rot_186.txt +++ b/900K/text/rot_186.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (41.90, 80.37, 3.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (25.74, 40.63, -2.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.33, 0.76) - Axis 2: (0.82, 0.36, 0.44) - Axis 3: (0.13, -0.87, 0.47) + Axis 1: (-0.48, 0.64, -0.60) + Axis 2: (-0.46, -0.77, -0.44) + Axis 3: (0.75, -0.07, -0.66) Rotation applied: x=101.3°, y=40.0°, z=106.9°. diff --git a/900K/text/rot_187.txt b/900K/text/rot_187.txt index 96448fcf28da162a291f7d4850bca1abecf6aa7c..ed208ee6655a1997cd7dd8a8e2f13ad4d8e9b45a 100644 --- a/900K/text/rot_187.txt +++ b/900K/text/rot_187.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-63.30, -36.92, 53.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-36.53, -14.64, 27.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, -0.83, 0.17) - Axis 2: (-0.24, 0.05, 0.97) - Axis 3: (0.81, 0.56, 0.17) + Axis 1: (-0.62, -0.53, -0.57) + Axis 2: (-0.35, -0.46, 0.82) + Axis 3: (-0.70, 0.71, 0.10) Rotation applied: x=45.1°, y=22.6°, z=-151.2°. diff --git a/900K/text/rot_188.txt b/900K/text/rot_188.txt index 7c406f05020b181a9e6c86154ea11e73a4cdf52a..d45dc16fac851513d65514c0f19ebfad4da19b27 100644 --- a/900K/text/rot_188.txt +++ b/900K/text/rot_188.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-67.66, -5.30, -60.20) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-31.79, -3.43, -35.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.71, -0.17, -0.68) - Axis 2: (0.45, -0.63, 0.63) - Axis 3: (-0.54, -0.75, -0.37) + Axis 1: (-0.30, -0.95, -0.05) + Axis 2: (0.84, -0.29, 0.46) + Axis 3: (-0.45, 0.09, 0.89) Rotation applied: x=174.4°, y=18.5°, z=-111.2°. diff --git a/900K/text/rot_189.txt b/900K/text/rot_189.txt index ccce19266c27085146cb5cd7a9eb640d81ac5675..c03e6a3d5819eee68bfb71b3916fbde00c069d7f 100644 --- a/900K/text/rot_189.txt +++ b/900K/text/rot_189.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (8.84, -51.54, 74.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-0.90, -26.23, 40.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.14, 0.13) - Axis 2: (0.16, 0.16, 0.97) - Axis 3: (0.11, 0.98, -0.18) + Axis 1: (-0.16, -0.95, -0.26) + Axis 2: (0.41, -0.30, 0.86) + Axis 3: (0.90, -0.03, -0.44) Rotation applied: x=29.7°, y=0.2°, z=-105.6°. diff --git a/900K/text/rot_19.txt b/900K/text/rot_19.txt index d7ae60b116f9600c9450841f0761b3ad1cdc9d4b..aa245793a99c63b6937402b375e6227c6eca752e 100644 --- a/900K/text/rot_19.txt +++ b/900K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-14.31, 0.50, -89.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-2.78, 3.48, -47.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.49, 0.07) - Axis 2: (0.41, -0.63, 0.66) - Axis 3: (-0.28, 0.60, 0.75) + Axis 1: (-0.42, 0.82, 0.39) + Axis 2: (-0.53, 0.13, -0.84) + Axis 3: (0.74, 0.56, -0.37) Rotation applied: x=-141.9°, y=37.1°, z=-54.0°. diff --git a/900K/text/rot_190.txt b/900K/text/rot_190.txt index b7e779ef661bf06cd75ef49492465bf75caae6d7..4496ba09a6c996c8948aa632c92008a40d45670f 100644 --- a/900K/text/rot_190.txt +++ b/900K/text/rot_190.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (19.06, -77.42, 43.27) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (14.45, -38.19, 25.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.52, -0.49) - Axis 2: (-0.65, 0.75, 0.13) - Axis 3: (-0.30, -0.40, 0.86) + Axis 1: (-0.56, -0.05, 0.83) + Axis 2: (-0.20, 0.98, -0.08) + Axis 3: (0.81, 0.21, 0.55) Rotation applied: x=-44.2°, y=-68.0°, z=-152.8°. diff --git a/900K/text/rot_191.txt b/900K/text/rot_191.txt index 2e7f3ba90b7e087bbbddf00d296cdfe91c6ec3cf..8860a19f50299c7845cd48f705fa4f36a95c6537 100644 --- a/900K/text/rot_191.txt +++ b/900K/text/rot_191.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (71.89, 48.27, 27.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (41.40, 21.45, 11.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.55, -0.69, -0.47) - Axis 2: (-0.63, 0.02, -0.78) - Axis 3: (-0.54, -0.73, 0.42) + Axis 1: (-0.21, -0.67, 0.71) + Axis 2: (0.57, 0.50, 0.65) + Axis 3: (0.79, -0.54, -0.28) Rotation applied: x=67.7°, y=38.7°, z=52.8°. diff --git a/900K/text/rot_192.txt b/900K/text/rot_192.txt index c59b6e9046e694b4807e429e80de8885f9932b81..9c9c0910cf9c548f79a7ecac3c66f629c5188a79 100644 --- a/900K/text/rot_192.txt +++ b/900K/text/rot_192.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-28.25, -84.29, 18.07) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-10.09, -45.35, 12.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.08, -0.58) - Axis 2: (-0.18, 0.91, 0.37) - Axis 3: (0.56, 0.40, -0.73) + Axis 1: (-0.59, 0.03, 0.81) + Axis 2: (0.34, 0.91, 0.22) + Axis 3: (0.73, -0.40, 0.55) Rotation applied: x=-76.9°, y=-58.7°, z=-155.3°. diff --git a/900K/text/rot_193.txt b/900K/text/rot_193.txt index cbc20b5083e70bbfc28eda4a436da4b90c7ffa7e..1d01a6fe5203b31d45784923c01ea3e9f51a7144 100644 --- a/900K/text/rot_193.txt +++ b/900K/text/rot_193.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (51.13, 30.41, -68.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (22.61, 14.98, -39.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.14, -0.58) - Axis 2: (0.57, -0.41, -0.71) - Axis 3: (0.14, 0.90, -0.41) + Axis 1: (0.11, -0.99, 0.06) + Axis 2: (0.81, 0.05, -0.58) + Axis 3: (0.57, 0.11, 0.81) Rotation applied: x=-177.3°, y=19.3°, z=95.0°. diff --git a/900K/text/rot_194.txt b/900K/text/rot_194.txt index 7baf10d211ff1bf6d92d98215015aea32a1a346c..a294f14cad199eb6c719f907f3763224569a58c8 100644 --- a/900K/text/rot_194.txt +++ b/900K/text/rot_194.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (14.46, -56.95, -69.12) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.85, -34.51, -32.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, -0.73, 0.65) - Axis 2: (0.78, -0.53, -0.34) - Axis 3: (0.59, 0.43, 0.68) + Axis 1: (-0.87, -0.15, -0.47) + Axis 2: (-0.49, 0.38, 0.78) + Axis 3: (-0.06, -0.91, 0.40) Rotation applied: x=-86.2°, y=30.5°, z=-152.1°. diff --git a/900K/text/rot_195.txt b/900K/text/rot_195.txt index 56779e82ec189d3201c096769d26d20c9251e072..9edf9b877fa6c402c39f13c9f3405f58947ee8f6 100644 --- a/900K/text/rot_195.txt +++ b/900K/text/rot_195.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (20.30, -85.55, -22.32) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (5.06, -46.31, -12.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.13, -0.12) - Axis 2: (0.06, -0.87, 0.48) - Axis 3: (-0.17, 0.47, 0.87) + Axis 1: (-0.14, 0.05, 0.99) + Axis 2: (-0.44, 0.89, -0.10) + Axis 3: (0.88, 0.45, 0.10) Rotation applied: x=36.9°, y=72.8°, z=-85.0°. diff --git a/900K/text/rot_196.txt b/900K/text/rot_196.txt index de747bc910e4d9b8f06ea27f19e73c15eb3feb4b..e9b407e0f8299c76b522f6a23602b076677d7eb5 100644 --- a/900K/text/rot_196.txt +++ b/900K/text/rot_196.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-67.55, 47.63, 37.38) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-33.30, 24.23, 24.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.12, -0.87) - Axis 2: (-0.87, -0.22, 0.45) - Axis 3: (0.13, -0.97, -0.21) + Axis 1: (-0.25, -0.97, 0.01) + Axis 2: (-0.95, 0.25, 0.18) + Axis 3: (0.18, -0.03, 0.98) Rotation applied: x=-22.8°, y=-13.0°, z=83.5°. diff --git a/900K/text/rot_197.txt b/900K/text/rot_197.txt index e107cf69cd9d62a976f298e81ba7c7c7abe33e43..fc2c7d59bff3caf057fd6d93e14ca0b2647a0b10 100644 --- a/900K/text/rot_197.txt +++ b/900K/text/rot_197.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (23.47, -2.93, -87.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.86, -2.63, -47.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.12, -0.19) - Axis 2: (-0.21, 0.72, 0.66) - Axis 3: (-0.06, -0.69, 0.73) + Axis 1: (0.03, -0.93, 0.37) + Axis 2: (-0.53, 0.30, 0.79) + Axis 3: (0.85, 0.22, 0.48) Rotation applied: x=-150.7°, y=36.4°, z=98.0°. diff --git a/900K/text/rot_198.txt b/900K/text/rot_198.txt index d4ace57b3aa4cb5a6071c78bf89e097d8c25e326..baf08c3d8352e0138df61c6f9a9f6f51b3148949 100644 --- a/900K/text/rot_198.txt +++ b/900K/text/rot_198.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-38.63, 54.72, 61.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-25.59, 27.14, 30.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.38, -0.31) - Axis 2: (0.40, -0.92, 0.01) - Axis 3: (-0.28, -0.12, 0.95) + Axis 1: (-0.07, -0.49, 0.87) + Axis 2: (-0.17, 0.86, 0.48) + Axis 3: (0.98, 0.11, 0.15) Rotation applied: x=103.5°, y=-62.4°, z=-131.3°. diff --git a/900K/text/rot_199.txt b/900K/text/rot_199.txt index bd4a9812b94833663cd8c493dc86b859251ae046..f6515f99dcd4da63fdff41371e569bfabcaf46b6 100644 --- a/900K/text/rot_199.txt +++ b/900K/text/rot_199.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (73.46, 25.08, 46.95) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (41.73, 13.54, 19.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, -0.11, 0.89) - Axis 2: (0.81, -0.46, 0.36) - Axis 3: (-0.37, -0.88, -0.29) + Axis 1: (-0.02, 0.99, 0.12) + Axis 2: (-0.69, 0.07, -0.72) + Axis 3: (0.72, 0.10, -0.69) Rotation applied: x=103.1°, y=-5.6°, z=75.5°. diff --git a/900K/text/rot_2.txt b/900K/text/rot_2.txt index b125805868d682c383ce26373a207ccbeb078345..a468669be23df27cd36a7700cd01b7156921c16a 100644 --- a/900K/text/rot_2.txt +++ b/900K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-9.70, -90.01, 5.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-0.63, -48.14, -0.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.06, 0.57) - Axis 2: (0.43, 0.71, 0.55) - Axis 3: (-0.37, 0.70, -0.61) + Axis 1: (0.51, -0.32, 0.80) + Axis 2: (0.49, 0.87, 0.04) + Axis 3: (0.70, -0.37, -0.60) Rotation applied: x=159.9°, y=-39.3°, z=-44.3°. diff --git a/900K/text/rot_20.txt b/900K/text/rot_20.txt index 243b5069a49a1fc2ed784cfaf7effaff7c983c10..5314987170ef8e9142451635353351b3bc672f35 100644 --- a/900K/text/rot_20.txt +++ b/900K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (44.55, 78.78, 6.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (20.91, 42.55, 8.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.09, 0.90) - Axis 2: (-0.21, 0.96, -0.19) - Axis 3: (0.88, 0.27, 0.38) + Axis 1: (-0.89, 0.17, -0.42) + Axis 2: (0.32, 0.90, -0.31) + Axis 3: (0.32, -0.41, -0.85) Rotation applied: x=-60.0°, y=-31.9°, z=5.2°. diff --git a/900K/text/rot_200.txt b/900K/text/rot_200.txt index 2e7530b96cf3c098951d6d5d824f2e3700550650..82786ac134da865ecb02b839efbe0eab586f9bc5 100644 --- a/900K/text/rot_200.txt +++ b/900K/text/rot_200.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-20.42, -63.33, 61.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-13.97, -36.15, 28.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.47, -0.74) - Axis 2: (-0.77, -0.18, 0.62) - Axis 3: (0.42, -0.86, 0.27) + Axis 1: (-0.72, 0.70, 0.01) + Axis 2: (-0.32, -0.35, 0.88) + Axis 3: (0.62, 0.63, 0.47) Rotation applied: x=86.2°, y=-2.6°, z=-59.6°. diff --git a/900K/text/rot_201.txt b/900K/text/rot_201.txt index 256b09e10b73de7f155d0f23e4d3965ec7f98054..3b6f8883c2cf2f0f57a10a53de87d88ec8993ff2 100644 --- a/900K/text/rot_201.txt +++ b/900K/text/rot_201.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (49.23, -69.32, -31.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (30.18, -35.20, -12.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.24, -0.71) - Axis 2: (-0.74, 0.11, 0.66) - Axis 3: (0.08, -0.97, 0.25) + Axis 1: (0.26, 0.83, -0.50) + Axis 2: (0.44, -0.56, -0.70) + Axis 3: (0.86, 0.04, 0.51) Rotation applied: x=-94.9°, y=-27.8°, z=-89.4°. diff --git a/900K/text/rot_202.txt b/900K/text/rot_202.txt index ba95fb49ba2227bef65960e10dfa85d5aca467c9..08d8cfdce25fd80638f31aa9c8dbe37b1f5718b2 100644 --- a/900K/text/rot_202.txt +++ b/900K/text/rot_202.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (10.53, 81.76, 37.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (0.37, 44.68, 17.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.19, -0.32) - Axis 2: (0.29, 0.90, -0.31) - Axis 3: (0.23, -0.38, -0.90) + Axis 1: (-0.32, -0.05, 0.95) + Axis 2: (0.47, 0.86, 0.20) + Axis 3: (0.82, -0.51, 0.25) Rotation applied: x=143.1°, y=-63.2°, z=151.8°. diff --git a/900K/text/rot_203.txt b/900K/text/rot_203.txt index d6a05614d241f3e9192db1401ec834d2cbb79d73..c135ffb202e8bce7f112d0dfdaa06838bae3c5b7 100644 --- a/900K/text/rot_203.txt +++ b/900K/text/rot_203.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (64.31, 46.73, -43.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (34.02, 20.57, -27.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.70, -0.71) - Axis 2: (-1.00, 0.04, 0.06) - Axis 3: (0.02, -0.72, 0.70) + Axis 1: (-0.44, 0.67, -0.59) + Axis 2: (0.87, 0.49, -0.10) + Axis 3: (-0.22, 0.56, 0.80) Rotation applied: x=145.7°, y=49.1°, z=110.4°. diff --git a/900K/text/rot_204.txt b/900K/text/rot_204.txt index ab5027a606018a8af0c1ce403626a19c7e9d0de3..d39434d21e5e4a5a101d7ba928facb31f6d6b484 100644 --- a/900K/text/rot_204.txt +++ b/900K/text/rot_204.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-24.68, 22.30, -84.40) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-8.26, 9.16, -46.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.52, 0.30) - Axis 2: (-0.23, -0.73, 0.65) - Axis 3: (0.56, 0.45, 0.70) + Axis 1: (-0.61, -0.71, -0.35) + Axis 2: (0.29, -0.61, 0.73) + Axis 3: (-0.74, 0.35, 0.58) Rotation applied: x=-158.8°, y=35.9°, z=-126.7°. diff --git a/900K/text/rot_205.txt b/900K/text/rot_205.txt index a64b4add0618d7d65c43533b7a4a35ebe167fa9e..a421198cb1799e055317e155a27ff46df639109f 100644 --- a/900K/text/rot_205.txt +++ b/900K/text/rot_205.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-67.03, -60.27, -10.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-31.51, -35.64, -7.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.65, 0.27) - Axis 2: (0.57, 0.32, 0.76) - Axis 3: (-0.41, -0.69, 0.60) + Axis 1: (-0.13, -0.48, 0.87) + Axis 2: (0.89, 0.33, 0.32) + Axis 3: (-0.44, 0.81, 0.38) Rotation applied: x=-172.8°, y=-44.3°, z=-105.1°. diff --git a/900K/text/rot_206.txt b/900K/text/rot_206.txt index 2922138ea8a5f38dedf2bbbe953ecce60275c809..a87d39745ca1d5e2e2228a09c331be4666e3b23d 100644 --- a/900K/text/rot_206.txt +++ b/900K/text/rot_206.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-79.22, -34.97, -27.03) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-39.83, -23.73, -12.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.88, -0.30) - Axis 2: (-0.35, -0.43, -0.83) - Axis 3: (0.87, 0.20, -0.46) + Axis 1: (-0.64, 0.02, 0.77) + Axis 2: (-0.77, -0.15, -0.63) + Axis 3: (-0.11, 0.99, -0.11) Rotation applied: x=-125.5°, y=-41.1°, z=-163.4°. diff --git a/900K/text/rot_207.txt b/900K/text/rot_207.txt index c277f0808e717bc441632b26b842042ec846746b..e2623bb2add19cba0be7732f0f0a52518f16f77a 100644 --- a/900K/text/rot_207.txt +++ b/900K/text/rot_207.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-41.06, 75.96, -27.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-17.46, 43.18, -12.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.49, -0.38) - Axis 2: (-0.62, 0.67, 0.41) - Axis 3: (-0.06, -0.56, 0.83) + Axis 1: (-0.31, -0.21, 0.93) + Axis 2: (-0.76, 0.64, -0.11) + Axis 3: (0.57, 0.74, 0.36) Rotation applied: x=-27.7°, y=56.9°, z=58.6°. diff --git a/900K/text/rot_208.txt b/900K/text/rot_208.txt index efcf5723aeee7dd47b6b0dee63145b07ae11eebd..9b06f6dc08b29f887cfb264ac9a50ff6552dda68 100644 --- a/900K/text/rot_208.txt +++ b/900K/text/rot_208.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-11.85, 80.70, 39.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-0.83, 44.00, 19.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.22, 0.33) - Axis 2: (0.22, 0.40, 0.89) - Axis 3: (-0.33, 0.89, -0.32) + Axis 1: (0.41, -0.62, 0.67) + Axis 2: (-0.25, 0.63, 0.74) + Axis 3: (0.88, 0.47, -0.10) Rotation applied: x=55.8°, y=32.2°, z=107.3°. diff --git a/900K/text/rot_209.txt b/900K/text/rot_209.txt index 19044447221e86e6e75c75272b49989460f54e71..b910ab15f4f28b48a32f8f05f82fdeaad6dbf241 100644 --- a/900K/text/rot_209.txt +++ b/900K/text/rot_209.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (1.67, -53.10, 73.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-4.67, -29.37, 37.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.26, -0.24) - Axis 2: (-0.27, 0.09, 0.96) - Axis 3: (-0.22, 0.96, -0.16) + Axis 1: (-0.33, 0.90, 0.27) + Axis 2: (-0.17, 0.23, -0.96) + Axis 3: (0.93, 0.36, -0.08) Rotation applied: x=51.2°, y=4.3°, z=-81.2°. diff --git a/900K/text/rot_21.txt b/900K/text/rot_21.txt index 9b525fc6bbb1d89e355ea2b2807bd5c795ed7b95..d98553c6ec4dd65768aa0991d50f21f14248d62a 100644 --- a/900K/text/rot_21.txt +++ b/900K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (76.54, -8.20, 47.99) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (37.73, -8.14, 28.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.70, 0.52) - Axis 2: (0.36, 0.39, 0.85) - Axis 3: (0.80, -0.60, -0.07) + Axis 1: (-0.57, 0.70, 0.43) + Axis 2: (0.79, 0.32, 0.52) + Axis 3: (-0.23, -0.64, 0.73) Rotation applied: x=3.5°, y=9.8°, z=-49.4°. diff --git a/900K/text/rot_210.txt b/900K/text/rot_210.txt index e669e888bf3623972d63800db1a1250f880ad79e..a6edc3cd47403536f0a0881bc28adb96a648a5d6 100644 --- a/900K/text/rot_210.txt +++ b/900K/text/rot_210.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (4.19, -1.86, -90.60) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (4.90, -6.10, -47.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, -0.91, 0.10) - Axis 2: (-0.69, -0.22, 0.69) - Axis 3: (0.61, 0.35, 0.72) + Axis 1: (-0.85, -0.40, -0.35) + Axis 2: (-0.21, -0.35, 0.91) + Axis 3: (-0.49, 0.85, 0.22) Rotation applied: x=-130.6°, y=32.7°, z=-143.7°. diff --git a/900K/text/rot_211.txt b/900K/text/rot_211.txt index 0f5e3859cfdd8c9aefa7b145ca9b213e5cc125df..e872efcddb4f3cf78162b0c7320d622acab0e810 100644 --- a/900K/text/rot_211.txt +++ b/900K/text/rot_211.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-55.57, -68.33, -21.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-29.55, -37.55, -5.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.17, 0.98) - Axis 2: (-0.10, 0.98, 0.17) - Axis 3: (0.99, 0.09, 0.08) + Axis 1: (-0.94, 0.35, -0.01) + Axis 2: (0.29, 0.81, 0.50) + Axis 3: (-0.18, -0.47, 0.87) Rotation applied: x=-63.0°, y=-4.8°, z=174.7°. diff --git a/900K/text/rot_212.txt b/900K/text/rot_212.txt index 870d442c915da8cfc46ec5c8fe0d2cc84e8d0ba7..5269194dc1c46181ee6c6d7a117ce65670c6873a 100644 --- a/900K/text/rot_212.txt +++ b/900K/text/rot_212.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-23.60, 20.07, 85.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-7.22, 12.92, 45.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.45, -0.07) - Axis 2: (0.14, -0.41, 0.90) - Axis 3: (-0.43, 0.79, 0.43) + Axis 1: (0.46, -0.89, -0.00) + Axis 2: (-0.35, -0.18, 0.92) + Axis 3: (0.81, 0.42, 0.40) Rotation applied: x=35.1°, y=-14.1°, z=110.3°. diff --git a/900K/text/rot_213.txt b/900K/text/rot_213.txt index d907a0ec39ecdc6d25bdf17341b8615de0af6082..99dd26fac4f2e009ceff82c2e44400691916d46d 100644 --- a/900K/text/rot_213.txt +++ b/900K/text/rot_213.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (47.76, -73.72, 22.67) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (20.90, -40.51, 15.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.27, 0.54) - Axis 2: (-0.60, 0.26, -0.75) - Axis 3: (-0.06, 0.93, 0.37) + Axis 1: (0.19, 0.72, 0.67) + Axis 2: (-0.80, 0.51, -0.32) + Axis 3: (0.56, 0.47, -0.68) Rotation applied: x=-4.9°, y=26.3°, z=-100.6°. diff --git a/900K/text/rot_214.txt b/900K/text/rot_214.txt index 5f4d77bccf014eedb9ebc47bbaf03b094fca8131..cf6890735b6ffae1472295c62c6118654533963d 100644 --- a/900K/text/rot_214.txt +++ b/900K/text/rot_214.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-36.97, -77.51, -29.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-24.73, -38.42, -15.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.49, -0.00) - Axis 2: (0.45, 0.79, -0.43) - Axis 3: (0.21, 0.37, 0.91) + Axis 1: (-0.02, 0.00, 1.00) + Axis 2: (0.18, 0.98, 0.00) + Axis 3: (0.98, -0.18, 0.02) Rotation applied: x=9.4°, y=74.9°, z=-148.5°. diff --git a/900K/text/rot_215.txt b/900K/text/rot_215.txt index b596eca6e119cd0ee016bb28cebbea99398253da..9588bd49f758ef6c4bb44c49d068bb412d2409b9 100644 --- a/900K/text/rot_215.txt +++ b/900K/text/rot_215.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (1.96, -89.93, -11.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (5.88, -47.69, -3.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.00, -0.61) - Axis 2: (-0.47, 0.63, 0.61) - Axis 3: (0.38, 0.77, -0.50) + Axis 1: (0.56, 0.43, -0.71) + Axis 2: (-0.01, -0.85, -0.52) + Axis 3: (0.83, -0.30, 0.47) Rotation applied: x=-96.0°, y=-43.8°, z=-120.5°. diff --git a/900K/text/rot_216.txt b/900K/text/rot_216.txt index 4e6b0ad265875669b22d4a3541f988f54ace6827..c070d268676715465a2a6ef88655be44ef44853c 100644 --- a/900K/text/rot_216.txt +++ b/900K/text/rot_216.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-39.41, 39.52, 71.52) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-25.90, 20.47, 35.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.15, -0.48) - Axis 2: (-0.29, 0.93, 0.24) - Axis 3: (0.41, 0.34, -0.85) + Axis 1: (0.23, 0.71, -0.67) + Axis 2: (0.13, -0.70, -0.70) + Axis 3: (0.97, -0.08, 0.25) Rotation applied: x=92.1°, y=-45.4°, z=-129.3°. diff --git a/900K/text/rot_217.txt b/900K/text/rot_217.txt index ea98b678400a9cc09bf14d31487e96eae5270c1b..a2f6a3f7276b6b9ddf2c9c9b84dc58b05b973b37 100644 --- a/900K/text/rot_217.txt +++ b/900K/text/rot_217.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-82.75, 33.98, -15.07) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-41.43, 23.26, -7.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.44, 0.90, -0.03) - Axis 2: (0.73, -0.38, -0.56) - Axis 3: (0.52, -0.23, 0.83) + Axis 1: (-0.15, 0.03, -0.99) + Axis 2: (0.98, -0.12, -0.16) + Axis 3: (0.12, 0.99, 0.01) Rotation applied: x=24.1°, y=66.9°, z=138.5°. diff --git a/900K/text/rot_218.txt b/900K/text/rot_218.txt index 5df0a1c64d594b7a34c46f21127cd68b83db5ab9..54e998f731bcbd5721b4181cbe8d13b220665481 100644 --- a/900K/text/rot_218.txt +++ b/900K/text/rot_218.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (38.43, 81.03, -13.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (16.74, 43.59, -11.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.13, -0.72) - Axis 2: (-0.71, -0.36, 0.60) - Axis 3: (0.19, -0.92, -0.34) + Axis 1: (-0.47, 0.67, 0.57) + Axis 2: (0.75, 0.64, -0.14) + Axis 3: (0.46, -0.37, 0.81) Rotation applied: x=161.3°, y=-20.9°, z=116.3°. diff --git a/900K/text/rot_219.txt b/900K/text/rot_219.txt index 11002353aa561468039dc04d17191aa692c30727..277b7d7a8bc7a3acf9f160e89720fff7bb3b36b6 100644 --- a/900K/text/rot_219.txt +++ b/900K/text/rot_219.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (74.78, -39.91, 32.33) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (36.98, -26.22, 16.20) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.87, -0.23) - Axis 2: (0.29, -0.38, 0.88) - Axis 3: (0.85, -0.32, -0.42) + Axis 1: (-0.65, 0.12, 0.75) + Axis 2: (0.73, -0.17, 0.66) + Axis 3: (-0.20, -0.98, -0.02) Rotation applied: x=48.6°, y=37.9°, z=-26.1°. diff --git a/900K/text/rot_22.txt b/900K/text/rot_22.txt index 347ef1969485bb79cfc595f59b034f593b344a8c..50c4df33ce091f1228e14d7cdfc591c209ff629a 100644 --- a/900K/text/rot_22.txt +++ b/900K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (23.02, 86.61, 14.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (14.10, 44.25, 12.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, -0.31, 0.87) - Axis 2: (-0.41, 0.79, 0.46) - Axis 3: (0.83, 0.53, -0.17) + Axis 1: (-0.92, -0.15, 0.37) + Axis 2: (-0.14, 0.99, 0.04) + Axis 3: (-0.37, -0.02, -0.93) Rotation applied: x=-27.5°, y=8.8°, z=18.8°. diff --git a/900K/text/rot_220.txt b/900K/text/rot_220.txt index 685d1e34e8e0519d0e5c331319666335949dda5e..c18c439e4ee1f4532d0c13d467496bb04be494e2 100644 --- a/900K/text/rot_220.txt +++ b/900K/text/rot_220.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (70.65, -26.39, 50.41) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (35.27, -10.70, 30.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.52, 0.74) - Axis 2: (0.89, 0.38, 0.24) - Axis 3: (0.16, -0.77, 0.62) + Axis 1: (-0.23, -0.86, 0.45) + Axis 2: (-0.97, 0.15, -0.21) + Axis 3: (-0.11, 0.48, 0.87) Rotation applied: x=-23.9°, y=-40.5°, z=-96.1°. diff --git a/900K/text/rot_221.txt b/900K/text/rot_221.txt index 19285daff7d068a7422e9e631379bbc8ce9bb648..1bf78e0a232c065366b10f4edfd712db72923fb4 100644 --- a/900K/text/rot_221.txt +++ b/900K/text/rot_221.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (38.71, 58.01, 58.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (19.82, 34.82, 26.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, -0.71, 0.68) - Axis 2: (0.92, 0.38, 0.13) - Axis 3: (-0.35, 0.60, 0.72) + Axis 1: (-0.71, 0.37, 0.60) + Axis 2: (0.70, 0.33, 0.63) + Axis 3: (-0.04, -0.87, 0.49) Rotation applied: x=107.4°, y=-35.6°, z=132.8°. diff --git a/900K/text/rot_222.txt b/900K/text/rot_222.txt index b6912d65a78418dcd7f82536e5c1138b7fc1944e..30b55d8ac971818bca79ea5b8c051d0be6f3d3f2 100644 --- a/900K/text/rot_222.txt +++ b/900K/text/rot_222.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (68.89, 58.96, 2.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (32.57, 35.45, 0.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.70, -0.72, 0.03) - Axis 2: (-0.54, -0.50, 0.67) - Axis 3: (-0.47, -0.49, -0.74) + Axis 1: (0.19, 0.22, 0.96) + Axis 2: (0.88, 0.38, -0.27) + Axis 3: (-0.43, 0.90, -0.12) Rotation applied: x=-158.4°, y=-58.1°, z=61.6°. diff --git a/900K/text/rot_223.txt b/900K/text/rot_223.txt index 73ba8b7931174accaadf642d65c16f7c3b6d5032..c9474701b631221e165aa6fe22aa3bff6026f686 100644 --- a/900K/text/rot_223.txt +++ b/900K/text/rot_223.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-20.30, -33.59, 81.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-5.66, -20.55, 43.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.41, 0.02) - Axis 2: (0.38, 0.86, -0.35) - Axis 3: (0.16, 0.31, 0.94) + Axis 1: (0.29, 0.66, 0.69) + Axis 2: (0.56, 0.47, -0.68) + Axis 3: (0.77, -0.59, 0.23) Rotation applied: x=50.5°, y=-56.7°, z=50.8°. diff --git a/900K/text/rot_224.txt b/900K/text/rot_224.txt index 617bc74d83bf594cf043157a542079fb32f7e70e..9a0d590262f196452161879be81638fe287a71b7 100644 --- a/900K/text/rot_224.txt +++ b/900K/text/rot_224.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-2.08, -37.11, 82.75) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.15, -16.94, 44.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, 0.42, 0.09) - Axis 2: (0.24, 0.30, 0.93) - Axis 3: (0.36, 0.86, -0.37) + Axis 1: (-0.42, -0.91, -0.07) + Axis 2: (0.35, -0.23, 0.91) + Axis 3: (0.84, -0.35, -0.42) Rotation applied: x=33.3°, y=-10.3°, z=-121.6°. diff --git a/900K/text/rot_225.txt b/900K/text/rot_225.txt index 3a5fdf89b1b1d26d116b11f5e98b9fff97026764..bd5687b9ccf0fd1bb9694c2bfffbf01cfb3e3358 100644 --- a/900K/text/rot_225.txt +++ b/900K/text/rot_225.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (74.49, -50.07, 13.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (37.97, -29.51, 2.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.46, -0.86) - Axis 2: (0.20, -0.89, 0.42) - Axis 3: (0.95, 0.08, -0.30) + Axis 1: (-0.77, -0.46, 0.44) + Axis 2: (-0.64, 0.57, -0.52) + Axis 3: (0.02, 0.68, 0.73) Rotation applied: x=104.1°, y=29.3°, z=13.0°. diff --git a/900K/text/rot_226.txt b/900K/text/rot_226.txt index 2692831b96d9f72f7852c8b62838e6741182a7e3..e4a71247a94084950b65d5acbe4f917fed1cacaf 100644 --- a/900K/text/rot_226.txt +++ b/900K/text/rot_226.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (19.87, -85.12, -24.27) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (4.93, -45.73, -14.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.07, -0.29) - Axis 2: (-0.07, -0.90, 0.43) - Axis 3: (-0.29, 0.43, 0.86) + Axis 1: (-0.30, -0.00, 0.95) + Axis 2: (-0.38, 0.92, -0.12) + Axis 3: (0.87, 0.40, 0.28) Rotation applied: x=72.9°, y=72.7°, z=-53.6°. diff --git a/900K/text/rot_227.txt b/900K/text/rot_227.txt index 746d2f4f8c56208b91961d6ed86607409b6bed80..15d0221a298f9f8a2c8bba3ee2196135ca96aa7b 100644 --- a/900K/text/rot_227.txt +++ b/900K/text/rot_227.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (0.66, 74.19, -52.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-1.69, 35.98, -31.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, 0.57, 0.71) - Axis 2: (0.62, 0.39, -0.68) - Axis 3: (0.67, -0.72, 0.19) + Axis 1: (-0.86, 0.49, 0.13) + Axis 2: (0.40, 0.81, -0.42) + Axis 3: (0.31, 0.31, 0.90) Rotation applied: x=173.0°, y=7.8°, z=146.6°. diff --git a/900K/text/rot_228.txt b/900K/text/rot_228.txt index cddaf060d4733b73e36be4b712fd1a63a18623e9..292c03592d4d89b59b1898f77a7c1933c933b39d 100644 --- a/900K/text/rot_228.txt +++ b/900K/text/rot_228.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (17.11, 87.46, 16.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (5.16, 47.61, 4.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, 0.20, -0.66) - Axis 2: (-0.57, -0.71, 0.41) - Axis 3: (0.39, -0.67, -0.63) + Axis 1: (-0.59, 0.30, 0.75) + Axis 2: (0.57, 0.81, 0.12) + Axis 3: (-0.58, 0.50, -0.65) Rotation applied: x=147.5°, y=-37.7°, z=137.6°. diff --git a/900K/text/rot_229.txt b/900K/text/rot_229.txt index 305ee8a3bab747e3a5174ce0bac308989f754cae..15cfe8d52d59e1b4965d32010ff5b4ee42834932 100644 --- a/900K/text/rot_229.txt +++ b/900K/text/rot_229.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-63.33, -2.83, 64.89) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-37.44, -0.25, 30.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, -0.15, 0.73) - Axis 2: (-0.48, 0.67, 0.57) - Axis 3: (-0.58, -0.73, 0.38) + Axis 1: (0.31, 0.95, -0.10) + Axis 2: (0.42, -0.23, -0.88) + Axis 3: (0.85, -0.23, 0.47) Rotation applied: x=87.7°, y=-8.9°, z=-123.6°. diff --git a/900K/text/rot_23.txt b/900K/text/rot_23.txt index a44f14a6c3f13e9b55fac8ef182347b66edf35de..fbcdcdab33f68e18ba72b91a62f7f05039f930ed 100644 --- a/900K/text/rot_23.txt +++ b/900K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (77.54, -9.69, 46.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (38.29, -3.01, 29.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.30, 0.80) - Axis 2: (-0.76, -0.60, -0.26) - Axis 3: (-0.40, 0.74, -0.54) + Axis 1: (0.04, -0.93, 0.36) + Axis 2: (0.98, 0.11, 0.17) + Axis 3: (-0.20, 0.35, 0.92) Rotation applied: x=-26.0°, y=-34.8°, z=-78.3°. diff --git a/900K/text/rot_230.txt b/900K/text/rot_230.txt index 80ead80fa6be566e6dcd90560be183ec7a7813b9..72c2a1055eb15c0facb3af601d4a2c36d483b474 100644 --- a/900K/text/rot_230.txt +++ b/900K/text/rot_230.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (15.49, -89.15, -6.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (13.85, -45.96, -3.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.23, -0.04) - Axis 2: (-0.18, 0.64, 0.74) - Axis 3: (-0.15, 0.73, -0.67) + Axis 1: (0.04, -0.38, 0.92) + Axis 2: (0.11, 0.92, 0.38) + Axis 3: (0.99, -0.08, -0.08) Rotation applied: x=-148.8°, y=-53.6°, z=-67.1°. diff --git a/900K/text/rot_231.txt b/900K/text/rot_231.txt index 4bc5efc5f5cad346fc3f6b20b68076829febbf49..af1fd95ada9e053a6260b591e3484e1e2a3587a4 100644 --- a/900K/text/rot_231.txt +++ b/900K/text/rot_231.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-44.40, -77.62, -15.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-24.72, -39.09, -13.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.34, 0.93) - Axis 2: (0.95, 0.30, -0.03) - Axis 3: (-0.27, 0.89, 0.36) + Axis 1: (-0.65, 0.68, 0.33) + Axis 2: (0.66, 0.73, -0.19) + Axis 3: (0.37, -0.09, 0.92) Rotation applied: x=130.3°, y=28.6°, z=-60.2°. diff --git a/900K/text/rot_232.txt b/900K/text/rot_232.txt index af60831a4eab51f824caebb4d11469be819546a6..bbb3ca782db46c51f620842433f2af3098771c99 100644 --- a/900K/text/rot_232.txt +++ b/900K/text/rot_232.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-1.80, 66.10, -62.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (4.58, 36.07, -31.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.12, -0.20) - Axis 2: (0.13, -0.99, -0.01) - Axis 3: (-0.19, -0.04, 0.98) + Axis 1: (-0.22, 0.40, 0.89) + Axis 2: (-0.35, 0.82, -0.45) + Axis 3: (0.91, 0.41, 0.04) Rotation applied: x=-83.4°, y=68.2°, z=-24.2°. diff --git a/900K/text/rot_233.txt b/900K/text/rot_233.txt index 2cff94f6e10b096c099cfba3b9a7fd0f5f6e3f84..017fbf24343b462d1fedf51ffd2e93b241366af7 100644 --- a/900K/text/rot_233.txt +++ b/900K/text/rot_233.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (37.56, 79.10, 23.71) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (20.87, 39.58, 17.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.22, -0.44, 0.87) - Axis 2: (-0.30, 0.82, 0.49) - Axis 3: (0.93, 0.37, -0.05) + Axis 1: (-0.96, 0.01, 0.27) + Axis 2: (0.05, 0.99, 0.11) + Axis 3: (-0.26, 0.12, -0.96) Rotation applied: x=-24.5°, y=2.0°, z=7.8°. diff --git a/900K/text/rot_234.txt b/900K/text/rot_234.txt index b8a41eba53ceae2e9ac56ffe7a278f27cb89bedd..268e5b261cae5e37e6009a3609023d355470ed11 100644 --- a/900K/text/rot_234.txt +++ b/900K/text/rot_234.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-74.10, -52.28, -2.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-42.18, -23.02, -2.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.80, -0.37) - Axis 2: (0.77, 0.17, -0.61) - Axis 3: (0.42, 0.57, 0.70) + Axis 1: (0.04, 0.45, 0.89) + Axis 2: (0.67, 0.65, -0.36) + Axis 3: (0.74, -0.61, 0.28) Rotation applied: x=67.7°, y=58.4°, z=-126.7°. diff --git a/900K/text/rot_235.txt b/900K/text/rot_235.txt index e2de4a44d7f0cc32a93a96a4f6950f26717178df..1d0e310732e54a085a027cc575adee6ad42432fc 100644 --- a/900K/text/rot_235.txt +++ b/900K/text/rot_235.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-50.39, 72.86, -19.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-25.72, 40.40, -4.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.33, -0.91) - Axis 2: (0.95, -0.28, -0.15) - Axis 3: (0.20, 0.90, -0.38) + Axis 1: (-0.59, -0.69, 0.41) + Axis 2: (-0.81, 0.49, -0.33) + Axis 3: (-0.03, 0.53, 0.85) Rotation applied: x=-48.6°, y=16.1°, z=63.9°. diff --git a/900K/text/rot_236.txt b/900K/text/rot_236.txt index eb619c595d2c53c2fca85b0e9d95adf443d003fb..18a1344f70b591dfbaedfa164c86240abaa1f8dc 100644 --- a/900K/text/rot_236.txt +++ b/900K/text/rot_236.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-82.72, 31.47, 19.93) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-44.31, 12.27, 14.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.73, 0.69) - Axis 2: (0.94, 0.21, 0.28) - Axis 3: (-0.35, 0.65, 0.67) + Axis 1: (0.09, 0.69, 0.72) + Axis 2: (0.93, -0.32, 0.20) + Axis 3: (0.37, 0.65, -0.67) Rotation applied: x=-65.4°, y=-52.7°, z=104.7°. diff --git a/900K/text/rot_237.txt b/900K/text/rot_237.txt index 1be75a772faa30dace70ca35cb8cfe2351345749..906abeed4df7d1e29f6e6cb8c06951d34f305017 100644 --- a/900K/text/rot_237.txt +++ b/900K/text/rot_237.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-14.78, -71.21, 54.22) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.15, -41.09, 24.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.56, 0.75) - Axis 2: (0.74, 0.66, -0.14) - Axis 3: (0.57, -0.51, 0.65) + Axis 1: (-0.83, 0.17, -0.54) + Axis 2: (0.52, 0.58, -0.63) + Axis 3: (-0.21, 0.80, 0.57) Rotation applied: x=109.4°, y=-30.5°, z=-29.9°. diff --git a/900K/text/rot_238.txt b/900K/text/rot_238.txt index 1445b85a7c4e65123c83d33abb66190a8cc5923a..1f4d46f0c16425992694cfde53833d5b5c644b8a 100644 --- a/900K/text/rot_238.txt +++ b/900K/text/rot_238.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (6.12, 37.14, 82.54) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (8.93, 20.20, 42.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.14, 0.21) - Axis 2: (-0.25, 0.32, -0.91) - Axis 3: (-0.06, 0.94, 0.35) + Axis 1: (0.18, -0.98, 0.08) + Axis 2: (-0.14, 0.06, 0.99) + Axis 3: (0.97, 0.19, 0.13) Rotation applied: x=50.6°, y=-7.0°, z=89.4°. diff --git a/900K/text/rot_239.txt b/900K/text/rot_239.txt index 89f3472d1e3afff30f26cc75cd873179775723cb..0e91f0022857ddb06892fabdc10728d668884fcb 100644 --- a/900K/text/rot_239.txt +++ b/900K/text/rot_239.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-62.99, -25.64, 60.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-32.95, -18.91, 29.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, 0.93, 0.35) - Axis 2: (0.99, 0.14, 0.01) - Axis 3: (0.04, -0.35, 0.94) + Axis 1: (-0.46, 0.24, -0.85) + Axis 2: (0.88, -0.05, -0.48) + Axis 3: (0.16, 0.97, 0.19) Rotation applied: x=106.6°, y=-60.0°, z=-59.4°. diff --git a/900K/text/rot_24.txt b/900K/text/rot_24.txt index ce88e4df9422bca2bc60e14ccd4c97b8600aa3fd..aca4a60f9b2aeb939e98e9fc04542ce724317368 100644 --- a/900K/text/rot_24.txt +++ b/900K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (38.25, 52.87, 63.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (25.30, 25.47, 32.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.40, 0.29) - Axis 2: (0.27, -0.10, 0.96) - Axis 3: (0.41, 0.91, -0.02) + Axis 1: (-0.25, -0.87, 0.42) + Axis 2: (0.11, 0.41, 0.91) + Axis 3: (0.96, -0.27, 0.01) Rotation applied: x=52.9°, y=14.4°, z=61.9°. diff --git a/900K/text/rot_240.txt b/900K/text/rot_240.txt index 1ef9af056f6d7ae9c58d1b7132210a752b4e1ec5..ca5aa7e4b889b9194adac990bafb4fb12a48260c 100644 --- a/900K/text/rot_240.txt +++ b/900K/text/rot_240.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (59.46, -55.59, -40.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (32.40, -25.26, -25.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.76, -0.62) - Axis 2: (-0.02, -0.63, -0.78) - Axis 3: (0.98, -0.16, 0.11) + Axis 1: (-0.89, -0.12, -0.44) + Axis 2: (-0.32, 0.85, 0.41) + Axis 3: (0.33, 0.51, -0.80) Rotation applied: x=176.1°, y=-10.6°, z=4.1°. diff --git a/900K/text/rot_241.txt b/900K/text/rot_241.txt index c28b48ed91d929e488926c6adbfe5ec7e577c6de..73f92b110a84a009c189e6d5d907df132c279cfe 100644 --- a/900K/text/rot_241.txt +++ b/900K/text/rot_241.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (74.19, -50.85, 11.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (35.75, -31.38, 7.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.77, 0.12) - Axis 2: (0.54, -0.32, 0.78) - Axis 3: (-0.57, 0.55, 0.61) + Axis 1: (-0.29, 0.35, 0.89) + Axis 2: (0.89, -0.24, 0.38) + Axis 3: (-0.35, -0.90, 0.25) Rotation applied: x=19.1°, y=47.5°, z=-57.8°. diff --git a/900K/text/rot_242.txt b/900K/text/rot_242.txt index 1a4fe5d1a13a8a363ad0f4bf250a3ac55cb81962..30509d8c4efe44b2b642b989e4ba1a44ae189fbd 100644 --- a/900K/text/rot_242.txt +++ b/900K/text/rot_242.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-57.22, 58.13, 39.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-30.15, 27.36, 25.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, -0.57, 0.82) - Axis 2: (0.99, -0.05, -0.15) - Axis 3: (0.12, 0.82, 0.56) + Axis 1: (-0.53, -0.73, -0.43) + Axis 2: (-0.83, 0.56, 0.08) + Axis 3: (-0.18, -0.40, 0.90) Rotation applied: x=-33.4°, y=-38.0°, z=65.1°. diff --git a/900K/text/rot_243.txt b/900K/text/rot_243.txt index 0dc0d5004ef771d321a4bc926598112c6fc1fc8e..0dcad59a7b648b9449f376298f88afd1984cff30 100644 --- a/900K/text/rot_243.txt +++ b/900K/text/rot_243.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (24.78, -35.08, -79.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (7.49, -19.16, -43.52) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.03, -0.22) - Axis 2: (-0.11, 0.92, 0.38) - Axis 3: (0.19, 0.39, -0.90) + Axis 1: (-0.13, -0.75, 0.65) + Axis 2: (-0.49, 0.62, 0.61) + Axis 3: (0.86, 0.24, 0.45) Rotation applied: x=-153.9°, y=55.6°, z=86.4°. diff --git a/900K/text/rot_244.txt b/900K/text/rot_244.txt index 2d2fbcba998816fb600a72b33642d2faf2c7c483..8e45dced1d80ec4754f302b7df949ba9513240f4 100644 --- a/900K/text/rot_244.txt +++ b/900K/text/rot_244.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-24.74, -87.19, 3.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-18.30, -44.53, 0.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.30, -0.40) - Axis 2: (0.50, 0.58, -0.65) - Axis 3: (-0.04, 0.76, 0.65) + Axis 1: (0.26, -0.44, -0.86) + Axis 2: (-0.12, -0.90, 0.43) + Axis 3: (0.96, 0.01, 0.29) Rotation applied: x=68.6°, y=54.2°, z=-87.0°. diff --git a/900K/text/rot_245.txt b/900K/text/rot_245.txt index 03a28a7dbe540164d19a87529d5eb71120716795..d96b9f263d4ca544bb2eb74fa29c7a4e3311ebcc 100644 --- a/900K/text/rot_245.txt +++ b/900K/text/rot_245.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (40.00, -25.99, -77.16) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (21.41, -8.17, -42.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, -0.97, 0.20) - Axis 2: (0.30, 0.17, 0.94) - Axis 3: (0.95, -0.15, -0.27) + Axis 1: (-0.98, 0.07, -0.16) + Axis 2: (-0.10, 0.53, 0.84) + Axis 3: (0.14, 0.85, -0.51) Rotation applied: x=-153.7°, y=5.7°, z=1.0°. diff --git a/900K/text/rot_246.txt b/900K/text/rot_246.txt index acf98932d4bbe14d02a72d56a99ceebd8ecf66be..981cc915d45c88e6fadfe8127a761b1daf3877c5 100644 --- a/900K/text/rot_246.txt +++ b/900K/text/rot_246.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-67.56, 27.68, 53.84) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-38.74, 10.00, 26.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.85, -0.26) - Axis 2: (-0.85, 0.51, -0.12) - Axis 3: (-0.24, -0.16, 0.96) + Axis 1: (0.16, -0.36, 0.92) + Axis 2: (-0.67, 0.65, 0.37) + Axis 3: (0.73, 0.67, 0.13) Rotation applied: x=116.0°, y=-67.1°, z=-107.0°. diff --git a/900K/text/rot_247.txt b/900K/text/rot_247.txt index 7fb6c2b457937684c74fcb754199506692a347f6..63e3096540f2755665140948f83ca82f6531fd4b 100644 --- a/900K/text/rot_247.txt +++ b/900K/text/rot_247.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-63.34, -44.56, -47.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-37.39, -21.77, -21.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, -0.38, -0.65) - Axis 2: (-0.45, -0.89, 0.07) - Axis 3: (-0.60, 0.25, -0.76) + Axis 1: (-0.34, 0.60, -0.72) + Axis 2: (-0.41, -0.79, -0.46) + Axis 3: (0.85, -0.14, -0.51) Rotation applied: x=-59.5°, y=41.8°, z=140.7°. diff --git a/900K/text/rot_248.txt b/900K/text/rot_248.txt index 978f168de8a6be85600744926c9a44fca29cc089..3e930f735523bf4a22ebe4ca7b12a00c6ca933d6 100644 --- a/900K/text/rot_248.txt +++ b/900K/text/rot_248.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (39.62, -70.07, -41.84) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (15.95, -39.93, -21.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.90, -0.44, 0.04) - Axis 2: (-0.43, 0.85, -0.29) - Axis 3: (-0.10, 0.27, 0.96) + Axis 1: (0.09, -0.13, 0.99) + Axis 2: (-0.71, 0.69, 0.15) + Axis 3: (0.70, 0.71, 0.03) Rotation applied: x=-25.7°, y=79.4°, z=-127.1°. diff --git a/900K/text/rot_249.txt b/900K/text/rot_249.txt index 31f24150cb7fcd72de82a34587219bf3d9c4ef63..fcaf3d7b3c69b6f3fcde4bd71d9786117021909e 100644 --- a/900K/text/rot_249.txt +++ b/900K/text/rot_249.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (8.23, -89.09, 14.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (9.55, -46.88, 5.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.09, 0.38) - Axis 2: (0.14, 0.83, 0.53) - Axis 3: (-0.36, 0.55, -0.75) + Axis 1: (0.38, -0.13, 0.92) + Axis 2: (0.28, 0.96, 0.03) + Axis 3: (0.88, -0.25, -0.40) Rotation applied: x=164.5°, y=-52.4°, z=-34.8°. diff --git a/900K/text/rot_25.txt b/900K/text/rot_25.txt index 51588565ecd904118a020e082c71ec10e9b63510..6aea8032d920632fdd9e6e13c010a72634654b6b 100644 --- a/900K/text/rot_25.txt +++ b/900K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (30.22, 42.79, 74.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (11.70, 20.12, 42.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.50, 0.50) - Axis 2: (-0.24, 0.83, 0.50) - Axis 3: (-0.66, 0.23, -0.71) + Axis 1: (-0.71, 0.56, -0.42) + Axis 2: (0.30, 0.78, 0.54) + Axis 3: (0.64, 0.26, -0.72) Rotation applied: x=4.0°, y=-40.8°, z=-37.2°. diff --git a/900K/text/rot_250.txt b/900K/text/rot_250.txt index d972b66531ed956200bf46528e78ad89c2d31140..068352b54bc4ba017d6b3769b954e81ad30574ac 100644 --- a/900K/text/rot_250.txt +++ b/900K/text/rot_250.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (27.95, 76.88, 39.22) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (14.83, 37.84, 25.80) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, -0.53, 0.84) - Axis 2: (-0.43, 0.75, 0.50) - Axis 3: (0.90, 0.40, 0.18) + Axis 1: (-1.00, -0.04, 0.06) + Axis 2: (-0.03, 0.97, 0.22) + Axis 3: (-0.07, 0.22, -0.97) Rotation applied: x=-19.9°, y=-10.5°, z=9.7°. diff --git a/900K/text/rot_251.txt b/900K/text/rot_251.txt index 3c8cf2bfd407c2793557f458151901deac82fbb9..03f283fa7ffab68df34181195fd31e0c477adbdb 100644 --- a/900K/text/rot_251.txt +++ b/900K/text/rot_251.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (47.23, 72.95, 26.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (21.29, 41.83, 10.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.54, -0.48) - Axis 2: (0.72, 0.57, -0.40) - Axis 3: (-0.06, 0.62, 0.78) + Axis 1: (-0.35, 0.31, 0.88) + Axis 2: (0.82, 0.56, 0.13) + Axis 3: (-0.45, 0.77, -0.45) Rotation applied: x=149.0°, y=-51.2°, z=117.7°. diff --git a/900K/text/rot_252.txt b/900K/text/rot_252.txt index 5b37989658ccc97cafb732988957bb55e274a97d..8cda369d9250fe15e01aeac54909535bcce0b51d 100644 --- a/900K/text/rot_252.txt +++ b/900K/text/rot_252.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-25.91, -79.15, 35.96) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.85, -39.55, 24.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.45, 0.89) - Axis 2: (-0.46, 0.81, -0.36) - Axis 3: (0.88, 0.38, -0.28) + Axis 1: (-1.00, 0.00, 0.09) + Axis 2: (0.01, -0.99, 0.13) + Axis 3: (0.09, 0.13, 0.99) Rotation applied: x=-26.8°, y=-18.2°, z=-171.2°. diff --git a/900K/text/rot_253.txt b/900K/text/rot_253.txt index b8917188c4eda93f7ca3ec7093245f26687226b1..d5e550d734fa3fd49a34b6edb7a37d89a878340e 100644 --- a/900K/text/rot_253.txt +++ b/900K/text/rot_253.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (78.78, 15.41, -42.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (41.77, 2.55, -23.80) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.96, 0.29) - Axis 2: (0.97, -0.11, 0.22) - Axis 3: (0.25, 0.27, -0.93) + Axis 1: (0.19, -0.31, 0.93) + Axis 2: (0.94, 0.33, -0.09) + Axis 3: (-0.28, 0.89, 0.35) Rotation applied: x=118.3°, y=80.3°, z=77.8°. diff --git a/900K/text/rot_254.txt b/900K/text/rot_254.txt index f36c26f1e5cca5e689bba62c5f006188465c25e7..44fa5b2e1b52f6b455a677caeeef3ba9ea338653 100644 --- a/900K/text/rot_254.txt +++ b/900K/text/rot_254.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (22.90, -83.35, 27.52) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (8.54, -46.20, 10.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, 0.33, 0.75) - Axis 2: (0.40, 0.69, -0.61) - Axis 3: (0.72, -0.64, -0.26) + Axis 1: (-0.83, 0.28, 0.49) + Axis 2: (0.14, -0.74, 0.66) + Axis 3: (0.54, 0.62, 0.57) Rotation applied: x=89.7°, y=28.2°, z=-36.7°. diff --git a/900K/text/rot_255.txt b/900K/text/rot_255.txt index ae09e4a9243cdf168c432e8b6b4b26b244ea04dc..c79de53fe8e4e92fe0dd83b32d03b5d96798dfa7 100644 --- a/900K/text/rot_255.txt +++ b/900K/text/rot_255.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-27.55, -71.85, -48.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-9.08, -38.75, -27.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.14, 0.22) - Axis 2: (0.24, 0.18, 0.95) - Axis 3: (-0.10, -0.97, 0.20) + Axis 1: (0.00, -0.80, 0.60) + Axis 2: (0.56, 0.49, 0.66) + Axis 3: (0.83, -0.34, -0.45) Rotation applied: x=-159.0°, y=-21.4°, z=-85.3°. diff --git a/900K/text/rot_256.txt b/900K/text/rot_256.txt index 0b787e127e516881eaecbb00e0fae75b2cd84f3b..bc506185d14c60a34b2be761bae26686719315c8 100644 --- a/900K/text/rot_256.txt +++ b/900K/text/rot_256.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-31.18, -65.24, 54.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-21.85, -32.67, 27.80) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, 0.30, -0.28) - Axis 2: (-0.31, -0.05, 0.95) - Axis 3: (0.27, 0.95, 0.14) + Axis 1: (0.10, 0.84, 0.53) + Axis 2: (0.06, 0.53, -0.85) + Axis 3: (0.99, -0.12, 0.00) Rotation applied: x=51.9°, y=21.4°, z=-109.7°. diff --git a/900K/text/rot_257.txt b/900K/text/rot_257.txt index 8bdb39063bcc799c44cd859fca181f718ce5048f..aa0c9e99b476606576abbe630ab531a29e7de111 100644 --- a/900K/text/rot_257.txt +++ b/900K/text/rot_257.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (41.48, -78.46, 18.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (26.16, -39.92, 6.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.33, 0.58) - Axis 2: (-0.06, 0.90, 0.43) - Axis 3: (-0.67, 0.28, -0.69) + Axis 1: (0.56, 0.13, 0.82) + Axis 2: (-0.07, 0.99, -0.10) + Axis 3: (0.82, 0.00, -0.57) Rotation applied: x=150.0°, y=-43.1°, z=-4.0°. diff --git a/900K/text/rot_258.txt b/900K/text/rot_258.txt index c56c48736c9670c5c5caf894fb95766c3f0a44d5..fafd9831a4b05d4a6dedd3566789cd06636b5a6b 100644 --- a/900K/text/rot_258.txt +++ b/900K/text/rot_258.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-16.13, 88.10, 14.40) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-13.83, 45.79, 5.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.19, -0.32) - Axis 2: (-0.02, -0.83, 0.55) - Axis 3: (-0.37, 0.52, 0.77) + Axis 1: (-0.33, 0.11, 0.94) + Axis 2: (0.18, 0.98, -0.06) + Axis 3: (0.93, -0.15, 0.34) Rotation applied: x=169.3°, y=-55.1°, z=147.0°. diff --git a/900K/text/rot_259.txt b/900K/text/rot_259.txt index 0916bcbc2a9de7eb32adc5d0e840d35ae1ba7f22..e315ffee40ce0f08ce196ad9052b4e2d2982a318 100644 --- a/900K/text/rot_259.txt +++ b/900K/text/rot_259.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (55.81, 5.73, -71.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (31.85, -2.00, -36.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.90, -0.27) - Axis 2: (0.94, 0.30, -0.15) - Axis 3: (0.05, 0.31, 0.95) + Axis 1: (0.46, 0.40, 0.79) + Axis 2: (0.67, 0.43, -0.60) + Axis 3: (0.58, -0.81, 0.07) Rotation applied: x=-94.3°, y=58.9°, z=-113.0°. diff --git a/900K/text/rot_26.txt b/900K/text/rot_26.txt index 1cae448d28ebe443ea3a4c3b39fba4e997753984..57f8521acc0b9baf353fe516978b17b43335efe4 100644 --- a/900K/text/rot_26.txt +++ b/900K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-55.65, 48.31, -52.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-33.88, 22.78, -25.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, 0.44, -0.49) - Axis 2: (0.48, 0.15, 0.86) - Axis 3: (0.46, -0.88, -0.10) + Axis 1: (-0.20, 0.87, 0.46) + Axis 2: (-0.35, 0.37, -0.86) + Axis 3: (0.92, 0.33, -0.23) Rotation applied: x=-113.7°, y=-19.7°, z=118.1°. diff --git a/900K/text/rot_260.txt b/900K/text/rot_260.txt index 4b26f7bac79252fe04631510edd9b04b27e82525..4d9c806872071afbcb0ec2ce3b73160e77af25ee 100644 --- a/900K/text/rot_260.txt +++ b/900K/text/rot_260.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-48.60, 33.33, 68.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-27.66, 12.26, 37.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, -0.95, 0.18) - Axis 2: (-0.95, 0.29, 0.14) - Axis 3: (0.18, 0.14, 0.97) + Axis 1: (-0.58, -0.01, -0.82) + Axis 2: (0.65, -0.62, -0.45) + Axis 3: (0.50, 0.79, -0.36) Rotation applied: x=26.5°, y=-70.2°, z=-7.8°. diff --git a/900K/text/rot_261.txt b/900K/text/rot_261.txt index 7a1af0f1055cca177856ff7fdff3741b463d24fa..2ef82f73e587a9db4f1d3ffff4b1735067129b9f 100644 --- a/900K/text/rot_261.txt +++ b/900K/text/rot_261.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-48.05, 22.97, 73.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-29.90, 13.21, 35.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.78, -0.11, 0.62) - Axis 2: (-0.25, 0.85, 0.46) - Axis 3: (-0.58, -0.51, 0.64) + Axis 1: (0.41, 0.83, -0.38) + Axis 2: (0.19, -0.49, -0.85) + Axis 3: (0.89, -0.28, 0.35) Rotation applied: x=87.3°, y=-26.4°, z=-133.1°. diff --git a/900K/text/rot_262.txt b/900K/text/rot_262.txt index 202b887f36521979cfa5b94a7c396b6ba5868a41..263c5bd9ad1be4d385c1fdc49845c44fb6f27bef 100644 --- a/900K/text/rot_262.txt +++ b/900K/text/rot_262.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-7.71, 40.05, -81.03) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-1.91, 26.00, -40.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.79, -0.42) - Axis 2: (0.66, -0.60, 0.44) - Axis 3: (0.61, 0.09, -0.79) + Axis 1: (-0.83, 0.19, 0.53) + Axis 2: (0.47, -0.29, 0.84) + Axis 3: (-0.31, -0.94, -0.15) Rotation applied: x=-102.1°, y=38.6°, z=4.6°. diff --git a/900K/text/rot_263.txt b/900K/text/rot_263.txt index 0b407a3ebf7adccbec76b64e1881765e4cf3650c..a3f4599d97748a39f66d1441aea0721d419fe9ae 100644 --- a/900K/text/rot_263.txt +++ b/900K/text/rot_263.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-12.56, -27.29, -85.60) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-5.40, -19.82, -43.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, -0.93, 0.34) - Axis 2: (-0.59, 0.19, 0.78) - Axis 3: (0.79, 0.32, 0.52) + Axis 1: (-0.97, -0.19, -0.13) + Axis 2: (-0.13, -0.01, 0.99) + Axis 3: (-0.19, 0.98, -0.01) Rotation applied: x=-118.8°, y=17.3°, z=-155.9°. diff --git a/900K/text/rot_264.txt b/900K/text/rot_264.txt index c418291146835f203dd2823298b2fa7e08e1c7f6..b893b4aef1d3a368a5e426a90510d23a531f953f 100644 --- a/900K/text/rot_264.txt +++ b/900K/text/rot_264.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-65.52, -5.51, -62.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-38.51, -2.93, -28.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.07, 0.76) - Axis 2: (0.55, 0.73, 0.40) - Axis 3: (-0.53, 0.68, -0.51) + Axis 1: (-0.23, 0.93, -0.30) + Axis 2: (-0.47, -0.37, -0.80) + Axis 3: (0.85, 0.05, -0.52) Rotation applied: x=-83.9°, y=18.3°, z=120.8°. diff --git a/900K/text/rot_265.txt b/900K/text/rot_265.txt index 1f50c8f05b0c41be9a09674ee5c5f7f84efc1e88..3b9fc0966928f370ee59a25f85f46290b28a818b 100644 --- a/900K/text/rot_265.txt +++ b/900K/text/rot_265.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-71.64, 20.34, 51.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-39.49, 14.58, 23.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, -0.60, 0.75) - Axis 2: (-0.23, 0.71, 0.66) - Axis 3: (0.93, 0.36, -0.07) + Axis 1: (-0.74, -0.64, -0.22) + Axis 2: (0.47, -0.27, -0.84) + Axis 3: (-0.48, 0.72, -0.50) Rotation applied: x=85.3°, y=9.5°, z=-155.0°. diff --git a/900K/text/rot_266.txt b/900K/text/rot_266.txt index 763d3e888f2ecfc478d7295b6f153e25d815236a..73834107ca53b3dfb4c3598d26af0501d92e1ba2 100644 --- a/900K/text/rot_266.txt +++ b/900K/text/rot_266.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (25.80, -84.67, -19.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (19.10, -42.86, -10.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.35, -0.03) - Axis 2: (-0.22, 0.51, 0.83) - Axis 3: (-0.28, 0.79, -0.55) + Axis 1: (-0.14, 0.50, -0.86) + Axis 2: (-0.02, -0.87, -0.50) + Axis 3: (0.99, 0.06, -0.13) Rotation applied: x=-147.5°, y=-45.1°, z=-60.9°. diff --git a/900K/text/rot_267.txt b/900K/text/rot_267.txt index 7ed2460c00fd65950818fdfad3530fca4570b715..d180a764d13359b078968b7c072f4cb9ee2870b1 100644 --- a/900K/text/rot_267.txt +++ b/900K/text/rot_267.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (69.96, 17.05, -55.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (39.62, 4.34, -27.00) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, 0.85, -0.35) - Axis 2: (0.89, 0.45, 0.09) - Axis 3: (-0.23, 0.27, 0.93) + Axis 1: (0.18, 0.43, 0.88) + Axis 2: (0.72, 0.55, -0.42) + Axis 3: (0.67, -0.71, 0.21) Rotation applied: x=-65.6°, y=61.6°, z=-78.8°. diff --git a/900K/text/rot_268.txt b/900K/text/rot_268.txt index cda6fe9b2d8b94f59bd57b2d87280101610bf604..4a60731f52626656acc42fa3a2d19da1cac0451d 100644 --- a/900K/text/rot_268.txt +++ b/900K/text/rot_268.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (70.24, 56.11, 12.15) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (34.46, 31.72, 11.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.46, -0.28, -0.84) - Axis 2: (-0.20, -0.96, 0.21) - Axis 3: (0.87, -0.07, 0.49) + Axis 1: (-0.70, 0.48, -0.53) + Axis 2: (0.67, 0.69, -0.26) + Axis 3: (-0.24, 0.54, 0.81) Rotation applied: x=-60.4°, y=-39.1°, z=-17.1°. diff --git a/900K/text/rot_269.txt b/900K/text/rot_269.txt index 9c79dfa07cb82b5bf2fa4525dae50b8edf4e1e5b..ac7eb6010d2bd560316775179a4ae0277e721db3 100644 --- a/900K/text/rot_269.txt +++ b/900K/text/rot_269.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (26.05, -79.32, 35.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (9.56, -41.37, 22.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.10, 0.62) - Axis 2: (0.57, -0.29, 0.77) - Axis 3: (-0.25, -0.95, -0.17) + Axis 1: (-0.47, -0.74, -0.49) + Axis 2: (0.65, -0.66, 0.38) + Axis 3: (0.60, 0.14, -0.78) Rotation applied: x=-5.1°, y=14.0°, z=-118.5°. diff --git a/900K/text/rot_27.txt b/900K/text/rot_27.txt index ef3773a6caa9c5ecf6a18473d5ce67e4d54aae6e..453a047085b36685169bfeb1abe04d7f24cbcb76 100644 --- a/900K/text/rot_27.txt +++ b/900K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (2.34, 8.39, 90.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.68, 2.47, 47.61) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.28, 0.07) - Axis 2: (-0.12, -0.61, 0.78) - Axis 3: (0.26, 0.74, 0.62) + Axis 1: (0.27, 0.94, 0.22) + Axis 2: (0.32, 0.13, -0.94) + Axis 3: (0.91, -0.33, 0.26) Rotation applied: x=45.3°, y=-25.8°, z=63.9°. diff --git a/900K/text/rot_270.txt b/900K/text/rot_270.txt index 4a9f5cbe18c93185bffa356e628523459b16200e..e205c07635dd636a9b202aba0e5cd895550db93f 100644 --- a/900K/text/rot_270.txt +++ b/900K/text/rot_270.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-26.45, 72.83, 47.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-9.66, 41.46, 22.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.50, 0.50) - Axis 2: (0.28, 0.44, 0.85) - Axis 3: (-0.64, 0.74, -0.18) + Axis 1: (-0.71, 0.47, -0.52) + Axis 2: (-0.26, 0.51, 0.82) + Axis 3: (0.66, 0.71, -0.24) Rotation applied: x=66.8°, y=24.1°, z=130.3°. diff --git a/900K/text/rot_271.txt b/900K/text/rot_271.txt index 36da2ac43052b0eaa255e5457b37a182abe3307e..6d7d4bad19fc7fb8d3db9c33445ee047cb73e6c2 100644 --- a/900K/text/rot_271.txt +++ b/900K/text/rot_271.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-28.27, -5.65, -86.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-14.83, -8.75, -44.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.99, -0.15) - Axis 2: (0.43, -0.15, -0.89) - Axis 3: (0.90, 0.03, 0.43) + Axis 1: (-1.00, 0.05, -0.01) + Axis 2: (-0.02, -0.19, 0.98) + Axis 3: (0.04, 0.98, 0.19) Rotation applied: x=-132.2°, y=12.7°, z=-172.4°. diff --git a/900K/text/rot_272.txt b/900K/text/rot_272.txt index 022dac9d07c3c47c0fae609ffc7eda270b0f592d..f18e1fe6a678ff298c67360f420f96aaa9d43450 100644 --- a/900K/text/rot_272.txt +++ b/900K/text/rot_272.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (63.73, -9.34, -63.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (32.85, -10.66, -33.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, -0.98, 0.02) - Axis 2: (-0.98, 0.22, 0.01) - Axis 3: (0.02, 0.01, 1.00) + Axis 1: (-0.43, 0.10, -0.90) + Axis 2: (-0.90, -0.13, 0.42) + Axis 3: (0.08, -0.99, -0.14) Rotation applied: x=-109.8°, y=74.9°, z=-159.3°. diff --git a/900K/text/rot_273.txt b/900K/text/rot_273.txt index 969b892c74ff89525bc5e618601bd14c1a58c736..8bcfa3d523bcf632df73b28ce5da83b49c51babc 100644 --- a/900K/text/rot_273.txt +++ b/900K/text/rot_273.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-4.32, -85.08, -31.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (3.40, -45.45, -15.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.07, -0.25) - Axis 2: (-0.19, 0.46, 0.87) - Axis 3: (0.17, 0.89, -0.43) + Axis 1: (-0.25, -0.60, 0.76) + Axis 2: (0.23, 0.72, 0.65) + Axis 3: (0.94, -0.34, 0.04) Rotation applied: x=-130.0°, y=-38.6°, z=-96.1°. diff --git a/900K/text/rot_274.txt b/900K/text/rot_274.txt index 0ba2b03cf9f909349e0ef68858fe2164b1328d6f..3c04d711a0052c2417a7d79b30b1387e89896e45 100644 --- a/900K/text/rot_274.txt +++ b/900K/text/rot_274.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (75.14, -49.23, -12.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (42.07, -21.46, -9.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, 0.83, -0.39) - Axis 2: (0.39, -0.54, -0.75) - Axis 3: (0.83, -0.14, 0.54) + Axis 1: (-0.58, -0.09, -0.81) + Axis 2: (-0.53, 0.79, 0.29) + Axis 3: (0.62, 0.60, -0.51) Rotation applied: x=179.9°, y=-38.4°, z=5.6°. diff --git a/900K/text/rot_275.txt b/900K/text/rot_275.txt index 1aee1fbb7799b2f5e263e7bdcca044c0b9fb19ef..b4a9318bae54c154489dd459d7e68722b673fa71 100644 --- a/900K/text/rot_275.txt +++ b/900K/text/rot_275.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (55.82, -51.70, 49.40) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (30.73, -30.32, 21.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.45, 0.86) - Axis 2: (0.06, 0.89, -0.45) - Axis 3: (0.97, 0.06, 0.24) + Axis 1: (-0.90, -0.44, -0.03) + Axis 2: (0.26, -0.59, 0.76) + Axis 3: (-0.36, 0.68, 0.64) Rotation applied: x=98.2°, y=-1.8°, z=10.4°. diff --git a/900K/text/rot_276.txt b/900K/text/rot_276.txt index 7de00f1954f1a5748894188ebacdd967b567ba7b..16042165ba4151865fefe27d0ddb6d077587ba15 100644 --- a/900K/text/rot_276.txt +++ b/900K/text/rot_276.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-81.49, -17.18, -35.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-45.33, -8.68, -13.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, 0.15, 0.92) - Axis 2: (0.58, 0.81, 0.10) - Axis 3: (0.73, -0.57, 0.38) + Axis 1: (-0.40, 0.86, -0.31) + Axis 2: (-0.67, -0.50, -0.55) + Axis 3: (0.63, 0.01, -0.78) Rotation applied: x=-63.1°, y=13.1°, z=130.5°. diff --git a/900K/text/rot_277.txt b/900K/text/rot_277.txt index e703726cede21f864f76abd4395b135b40259806..593cfba200c5406f112c7ee4b39d63b8a4d79424 100644 --- a/900K/text/rot_277.txt +++ b/900K/text/rot_277.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-62.43, 65.47, 6.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-35.95, 32.01, -0.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.51, -0.69) - Axis 2: (0.20, -0.85, 0.48) - Axis 3: (0.83, -0.11, -0.54) + Axis 1: (-0.66, -0.26, 0.71) + Axis 2: (-0.34, 0.94, 0.03) + Axis 3: (-0.67, -0.22, -0.71) Rotation applied: x=152.9°, y=-32.6°, z=-171.0°. diff --git a/900K/text/rot_278.txt b/900K/text/rot_278.txt index 3fb65d732bd1eae3cb2d5aa01e9034a3bd96720f..5fd2e70fb1db6f1dfd689d0a89a59034cfbee73d 100644 --- a/900K/text/rot_278.txt +++ b/900K/text/rot_278.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-32.11, 84.71, -4.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.03, 46.62, -0.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.29, -0.35) - Axis 2: (-0.45, 0.63, 0.63) - Axis 3: (-0.04, -0.72, 0.70) + Axis 1: (-0.22, -0.37, 0.90) + Axis 2: (-0.66, 0.73, 0.14) + Axis 3: (0.72, 0.57, 0.41) Rotation applied: x=-5.9°, y=49.3°, z=68.1°. diff --git a/900K/text/rot_279.txt b/900K/text/rot_279.txt index 15e7c42466101ff00e4f8d03c81d1779180605d1..e9140f2cf241adaba87d3bbfd84bb8bd462355cb 100644 --- a/900K/text/rot_279.txt +++ b/900K/text/rot_279.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (6.94, -14.47, 89.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-1.44, -10.36, 46.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.52, -0.09) - Axis 2: (-0.35, 0.44, 0.83) - Axis 3: (-0.39, 0.73, -0.56) + Axis 1: (-0.52, 0.84, -0.15) + Axis 2: (-0.14, -0.25, -0.96) + Axis 3: (0.84, 0.48, -0.25) Rotation applied: x=45.6°, y=-21.1°, z=-68.3°. diff --git a/900K/text/rot_28.txt b/900K/text/rot_28.txt index dc655d502cfac6e08b17d24d7aa2bc511b4c62ad..1f09a3e24bfc09e06be3035184657a17cbd973cc 100644 --- a/900K/text/rot_28.txt +++ b/900K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-77.95, -46.39, -1.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-41.46, -23.95, 5.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.18, 0.98) - Axis 2: (0.27, 0.95, -0.16) - Axis 3: (0.96, -0.26, 0.09) + Axis 1: (-0.75, 0.64, -0.16) + Axis 2: (0.60, 0.76, 0.23) + Axis 3: (-0.27, -0.07, 0.96) Rotation applied: x=-44.7°, y=-0.2°, z=152.0°. diff --git a/900K/text/rot_280.txt b/900K/text/rot_280.txt index 6143a6cefd15e226f73606f12d3a8f38c9d732e8..9269af82297e931f0d6270062b1403db21986b9b 100644 --- a/900K/text/rot_280.txt +++ b/900K/text/rot_280.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (27.32, -67.14, -54.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (11.83, -39.23, -25.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.61, 0.60) - Axis 2: (-0.76, 0.65, 0.01) - Axis 3: (0.40, 0.45, 0.80) + Axis 1: (-0.68, -0.11, -0.73) + Axis 2: (0.66, -0.54, -0.53) + Axis 3: (0.33, 0.84, -0.44) Rotation applied: x=-66.6°, y=44.4°, z=-148.0°. diff --git a/900K/text/rot_281.txt b/900K/text/rot_281.txt index 5f17c7f96254fc3a2804fe84a4a84483ba821665..b41b79c7698f3849298e0aa80811cc95fdf87e0c 100644 --- a/900K/text/rot_281.txt +++ b/900K/text/rot_281.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-79.47, 43.71, 1.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-43.95, 19.40, -3.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.70, -0.64) - Axis 2: (0.44, -0.71, 0.55) - Axis 3: (0.84, 0.10, -0.54) + Axis 1: (-0.56, -0.39, 0.73) + Axis 2: (0.61, -0.79, 0.04) + Axis 3: (-0.56, -0.47, -0.68) Rotation applied: x=158.5°, y=-33.6°, z=-156.4°. diff --git a/900K/text/rot_282.txt b/900K/text/rot_282.txt index fe48e851d5981a5d95307138d486681ddc1339b2..2bf0b8ee3682599c174b34bb11468e2a6e4cfd81 100644 --- a/900K/text/rot_282.txt +++ b/900K/text/rot_282.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-42.57, 52.42, 60.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-19.21, 32.13, 30.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, -0.76, 0.38) - Axis 2: (0.19, 0.33, 0.93) - Axis 3: (0.82, -0.57, 0.03) + Axis 1: (-0.83, 0.36, -0.42) + Axis 2: (-0.35, 0.26, 0.90) + Axis 3: (0.44, 0.90, -0.09) Rotation applied: x=58.4°, y=15.5°, z=142.9°. diff --git a/900K/text/rot_283.txt b/900K/text/rot_283.txt index 761442a20aa4dd749f1f7ae6a05f3b07a5d1b7c8..e5456f922609ac0327874adfd8c25021bac4b9d5 100644 --- a/900K/text/rot_283.txt +++ b/900K/text/rot_283.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-70.19, 49.96, -28.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-40.63, 22.67, -12.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.57, -0.63, 0.53) - Axis 2: (0.65, 0.04, 0.76) - Axis 3: (0.50, -0.78, -0.38) + Axis 1: (-0.16, 0.73, 0.67) + Axis 2: (-0.57, 0.48, -0.67) + Axis 3: (0.81, 0.48, -0.33) Rotation applied: x=-108.0°, y=-36.4°, z=121.7°. diff --git a/900K/text/rot_284.txt b/900K/text/rot_284.txt index 8023185c83a0a9e1d7ea1e1f91bf686c28ff831a..f7deb95f95c4a4531e210ada27aaf3a1c0207e35 100644 --- a/900K/text/rot_284.txt +++ b/900K/text/rot_284.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-52.40, 44.20, 59.41) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-23.13, 23.71, 34.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.10, -0.55) - Axis 2: (-0.52, -0.24, 0.82) - Axis 3: (0.22, -0.96, -0.15) + Axis 1: (-0.02, -0.97, 0.23) + Axis 2: (0.80, -0.15, -0.58) + Axis 3: (0.59, 0.17, 0.79) Rotation applied: x=3.9°, y=-2.8°, z=90.0°. diff --git a/900K/text/rot_285.txt b/900K/text/rot_285.txt index 5ce8303b0eadec1e9d9ecc7e14d3ee31c2073354..9e8747cead4ef06709f756f4c93eba35d9c81802 100644 --- a/900K/text/rot_285.txt +++ b/900K/text/rot_285.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (62.83, 64.98, 7.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (32.06, 35.89, -1.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.28, -0.92) - Axis 2: (0.96, 0.10, -0.25) - Axis 3: (-0.02, 0.95, 0.30) + Axis 1: (-0.43, 0.81, 0.39) + Axis 2: (0.90, 0.38, 0.21) + Axis 3: (-0.02, -0.44, 0.90) Rotation applied: x=138.5°, y=-12.9°, z=105.0°. diff --git a/900K/text/rot_286.txt b/900K/text/rot_286.txt index 8ba59907c28397830f51d9cd457e74bec4f78ed0..34eb6814904691e334ee7bc74b1ed0ce41ceaad8 100644 --- a/900K/text/rot_286.txt +++ b/900K/text/rot_286.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (59.04, 8.32, 68.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (27.73, 8.41, 38.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.64, 0.40) - Axis 2: (0.75, 0.62, 0.23) - Axis 3: (0.10, -0.45, 0.89) + Axis 1: (-0.22, -0.68, 0.69) + Axis 2: (0.90, 0.14, 0.42) + Axis 3: (-0.38, 0.72, 0.58) Rotation applied: x=1.7°, y=-59.8°, z=-105.7°. diff --git a/900K/text/rot_287.txt b/900K/text/rot_287.txt index 6a490892cdff5a89ac61f8931440e74bbaf58e7d..04f49ed675ca0beaa2ed89438e2145cff50e7fcd 100644 --- a/900K/text/rot_287.txt +++ b/900K/text/rot_287.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-78.69, -45.02, 3.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-43.34, -20.75, -2.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.49, -0.83) - Axis 2: (0.91, -0.18, -0.37) - Axis 3: (-0.33, -0.85, -0.41) + Axis 1: (-0.10, 0.85, 0.52) + Axis 2: (0.83, 0.36, -0.43) + Axis 3: (-0.55, 0.39, -0.74) Rotation applied: x=107.7°, y=35.4°, z=-101.6°. diff --git a/900K/text/rot_288.txt b/900K/text/rot_288.txt index f32e3310c92169fc865a83a06fbfd163e632113b..d52cca3d8cd33dc3209211fe68795f3cfe63b257 100644 --- a/900K/text/rot_288.txt +++ b/900K/text/rot_288.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (38.53, 26.98, 77.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (21.56, 8.71, 42.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, -0.96, 0.13) - Axis 2: (-0.28, 0.06, 0.96) - Axis 3: (0.93, 0.28, 0.25) + Axis 1: (-0.95, -0.24, 0.19) + Axis 2: (0.05, 0.48, 0.88) + Axis 3: (-0.30, 0.84, -0.45) Rotation applied: x=30.3°, y=-3.9°, z=7.7°. diff --git a/900K/text/rot_289.txt b/900K/text/rot_289.txt index f0d3a0ad4602ddb223d43c97291fabedb7efbebf..b697031b54220d5047e0011fc4a556c95c02fa78 100644 --- a/900K/text/rot_289.txt +++ b/900K/text/rot_289.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-76.91, -42.42, -22.71) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-43.14, -20.08, -7.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, -0.48, -0.78) - Axis 2: (-0.46, -0.84, 0.27) - Axis 3: (0.78, -0.24, 0.57) + Axis 1: (-0.50, 0.58, -0.64) + Axis 2: (-0.57, -0.78, -0.25) + Axis 3: (0.65, -0.24, -0.72) Rotation applied: x=-42.5°, y=30.6°, z=146.8°. diff --git a/900K/text/rot_29.txt b/900K/text/rot_29.txt index 388f5a3f4df40631870a98d3f640158504e1d809..95813e553cfd6791eb7bce5682f052496d4049f3 100644 --- a/900K/text/rot_29.txt +++ b/900K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (50.98, 72.89, 17.82) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (31.64, 35.28, 8.47) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, 0.57, 0.24) - Axis 2: (0.50, 0.35, 0.79) - Axis 3: (0.37, 0.74, -0.56) + Axis 1: (-0.11, -0.52, 0.84) + Axis 2: (0.31, 0.79, 0.53) + Axis 3: (0.94, -0.32, -0.08) Rotation applied: x=49.9°, y=47.4°, z=58.0°. diff --git a/900K/text/rot_290.txt b/900K/text/rot_290.txt index 3418e9ac4e7e58fc4eff9fc8bf84be29462895b8..a8487b8dfe4959f75c945669feab9f789f6c0255 100644 --- a/900K/text/rot_290.txt +++ b/900K/text/rot_290.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (90.70, -1.82, -0.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (47.67, -5.51, -3.83) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.08, 0.74, 0.67) - Axis 2: (-0.71, 0.52, -0.48) - Axis 3: (0.70, 0.43, -0.57) + Axis 1: (-0.33, -0.62, 0.71) + Axis 2: (-0.92, 0.02, -0.40) + Axis 3: (-0.24, 0.78, 0.58) Rotation applied: x=96.1°, y=47.3°, z=39.6°. diff --git a/900K/text/rot_291.txt b/900K/text/rot_291.txt index 855c4335a88b5446e47988b4fff8762dcdbedce5..4764c38bd48d9f98af8ae0d4addf0e6fbeeb0a9f 100644 --- a/900K/text/rot_291.txt +++ b/900K/text/rot_291.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-2.02, -39.88, 81.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-1.61, -26.18, 40.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.87, 0.50) - Axis 2: (0.71, 0.34, -0.62) - Axis 3: (-0.70, 0.37, -0.61) + Axis 1: (-0.94, 0.18, -0.29) + Axis 2: (0.32, 0.15, -0.94) + Axis 3: (0.12, 0.97, 0.19) Rotation applied: x=74.7°, y=-23.7°, z=-25.9°. diff --git a/900K/text/rot_292.txt b/900K/text/rot_292.txt index f4c3513aefa315458db11d1bb9ae07096b751aa7..7152fac0d8c62b49395d6268af1bc2385ced9037 100644 --- a/900K/text/rot_292.txt +++ b/900K/text/rot_292.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (31.61, -0.17, 85.03) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.44, -5.81, 44.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.97, -0.14) - Axis 2: (-0.38, -0.20, 0.91) - Axis 3: (0.91, 0.11, 0.40) + Axis 1: (-0.98, -0.20, 0.03) + Axis 2: (-0.01, 0.20, 0.98) + Axis 3: (-0.20, 0.96, -0.20) Rotation applied: x=47.0°, y=-10.8°, z=1.2°. diff --git a/900K/text/rot_293.txt b/900K/text/rot_293.txt index 03680171d6f4c2775d427c165543f73d6025cd4b..ec6ec0911ef55888795bd046c102bc962c78f336 100644 --- a/900K/text/rot_293.txt +++ b/900K/text/rot_293.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (22.38, -71.32, 51.41) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (9.40, -41.13, 23.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, 0.56, 0.74) - Axis 2: (0.47, 0.58, -0.67) - Axis 3: (0.80, -0.59, 0.05) + Axis 1: (-0.93, 0.28, 0.23) + Axis 2: (0.05, -0.54, 0.84) + Axis 3: (0.36, 0.79, 0.49) Rotation applied: x=84.8°, y=10.4°, z=-32.5°. diff --git a/900K/text/rot_294.txt b/900K/text/rot_294.txt index fbb4faa9d67e62bb00c9914cc574b4a5f2e50f10..8c74643dd80c818e390291295dbb7e8873b94284 100644 --- a/900K/text/rot_294.txt +++ b/900K/text/rot_294.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (64.97, 40.18, -48.92) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (32.41, 26.35, -23.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.86, 0.41) - Axis 2: (0.05, 0.44, -0.89) - Axis 3: (0.95, 0.26, 0.19) + Axis 1: (-0.84, -0.03, -0.55) + Axis 2: (-0.53, -0.20, 0.82) + Axis 3: (0.14, -0.98, -0.15) Rotation applied: x=-119.5°, y=-24.5°, z=17.5°. diff --git a/900K/text/rot_295.txt b/900K/text/rot_295.txt index 80b7d926aac3982b709106be70c4c546d6a6fffe..afc5903a046d471fb5aefc4e37fc99c913f84786 100644 --- a/900K/text/rot_295.txt +++ b/900K/text/rot_295.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-31.43, 75.35, -39.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-15.69, 37.33, -26.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.49, 0.87) - Axis 2: (0.40, 0.82, -0.41) - Axis 3: (0.91, -0.31, 0.29) + Axis 1: (-1.00, -0.07, -0.07) + Axis 2: (0.06, -0.98, 0.18) + Axis 3: (-0.08, 0.17, 0.98) Rotation applied: x=156.4°, y=17.7°, z=175.9°. diff --git a/900K/text/rot_296.txt b/900K/text/rot_296.txt index 2467818c021443c457a8c5a5618aab56c74f9b4e..3cda435f66c407ecd60ec9a85ddba75b0970c4de 100644 --- a/900K/text/rot_296.txt +++ b/900K/text/rot_296.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (74.98, 18.87, -47.45) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (42.64, 6.79, -21.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.61, -0.63) - Axis 2: (0.75, 0.66, 0.07) - Axis 3: (-0.46, 0.44, 0.77) + Axis 1: (-0.09, 0.67, 0.74) + Axis 2: (0.67, 0.59, -0.46) + Axis 3: (0.74, -0.45, 0.50) Rotation applied: x=-59.3°, y=43.1°, z=-60.9°. diff --git a/900K/text/rot_297.txt b/900K/text/rot_297.txt index bfd00ee9a14071dd6baea36740faa17329956e9b..873492f85a0ba83118f4b58459c5e19d9cad85a0 100644 --- a/900K/text/rot_297.txt +++ b/900K/text/rot_297.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (81.33, -18.91, -35.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (41.71, -6.47, -23.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, -0.67, 0.71) - Axis 2: (-0.35, 0.62, 0.70) - Axis 3: (0.91, 0.41, 0.09) + Axis 1: (-0.67, -0.63, -0.39) + Axis 2: (-0.74, 0.59, 0.32) + Axis 3: (-0.03, -0.51, 0.86) Rotation applied: x=169.7°, y=-8.1°, z=37.9°. diff --git a/900K/text/rot_298.txt b/900K/text/rot_298.txt index 15b3b1f026b7368cfb2c82ed71564304cdcfef62..b4babef6762897183a8af63baa7d67ed1a648c9b 100644 --- a/900K/text/rot_298.txt +++ b/900K/text/rot_298.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (13.93, -79.34, -41.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (7.73, -39.06, -27.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, -0.54, 0.83) - Axis 2: (0.56, 0.65, 0.51) - Axis 3: (0.82, -0.53, -0.22) + Axis 1: (-0.98, 0.21, -0.03) + Axis 2: (0.19, 0.95, 0.24) + Axis 3: (-0.08, -0.23, 0.97) Rotation applied: x=161.0°, y=12.5°, z=-18.9°. diff --git a/900K/text/rot_299.txt b/900K/text/rot_299.txt index 9fa21dc73fe8fd2d8d1e52c2f324f45fb06e4941..96f0264bcbd9ec884a2759ca731c1c82e965cdb4 100644 --- a/900K/text/rot_299.txt +++ b/900K/text/rot_299.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (26.45, -50.31, -70.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (18.94, -23.61, -37.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.49, -0.06) - Axis 2: (-0.01, -0.11, 0.99) - Axis 3: (-0.49, 0.87, 0.09) + Axis 1: (-0.43, 0.83, -0.35) + Axis 2: (-0.08, -0.42, -0.90) + Axis 3: (0.90, 0.36, -0.25) Rotation applied: x=-139.8°, y=-7.1°, z=-53.7°. diff --git a/900K/text/rot_3.txt b/900K/text/rot_3.txt index 459c1a5ef1e854c0a75b37a747e8298c0b598f98..71d63dcf1ba9c1d33cf3d4b4bd087c0333b3055e 100644 --- a/900K/text/rot_3.txt +++ b/900K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (23.48, -50.37, -71.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.96, -25.81, -36.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.10, -0.32) - Axis 2: (-0.30, -0.18, 0.94) - Axis 3: (0.16, -0.98, -0.14) + Axis 1: (0.00, -0.96, 0.27) + Axis 2: (-0.00, 0.27, 0.96) + Axis 3: (1.00, 0.00, 0.00) Rotation applied: x=-124.5°, y=-5.6°, z=-77.8°. diff --git a/900K/text/rot_30.txt b/900K/text/rot_30.txt index 75283643cd7c98106a422420b12b893ffefe6ad2..976dc86a24a7623cad6b2516622ff19904095679 100644 --- a/900K/text/rot_30.txt +++ b/900K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (55.15, 61.42, -37.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (27.46, 36.23, -15.83) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, 0.60, 0.76) - Axis 2: (-0.10, 0.76, -0.64) - Axis 3: (0.96, 0.25, 0.14) + Axis 1: (-0.91, 0.11, -0.39) + Axis 2: (0.39, 0.55, -0.74) + Axis 3: (-0.13, 0.83, 0.54) Rotation applied: x=-92.5°, y=-21.1°, z=10.0°. diff --git a/900K/text/rot_300.txt b/900K/text/rot_300.txt index b2665acade4d9e093e0ea422a6e83f2fd8aa979f..41353b034d57b9f16717598b1f4006ac98387056 100644 --- a/900K/text/rot_300.txt +++ b/900K/text/rot_300.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-90.54, 1.33, -5.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-47.84, 5.32, 0.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.83, 0.55) - Axis 2: (0.76, 0.33, -0.56) - Axis 3: (-0.65, 0.44, -0.62) + Axis 1: (-0.26, 0.53, -0.81) + Axis 2: (0.92, 0.38, -0.05) + Axis 3: (-0.28, 0.76, 0.59) Rotation applied: x=-18.8°, y=40.1°, z=128.1°. diff --git a/900K/text/rot_301.txt b/900K/text/rot_301.txt index 2cbe95c7b29c6e30d963e484a37ce036165b7cec..45d20354a49644bb90877731b3ffb066212a4fa3 100644 --- a/900K/text/rot_301.txt +++ b/900K/text/rot_301.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (20.61, 79.13, -39.28) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (15.44, 39.24, -23.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.50, 0.46) - Axis 2: (0.63, 0.75, 0.19) - Axis 3: (0.25, -0.43, 0.87) + Axis 1: (0.51, -0.07, 0.86) + Axis 2: (0.19, 0.98, -0.03) + Axis 3: (0.84, -0.18, -0.51) Rotation applied: x=126.0°, y=69.8°, z=144.3°. diff --git a/900K/text/rot_302.txt b/900K/text/rot_302.txt index 1f513033415add6c707a1546e951c49babb8c27c..b416eab10432fc5826f2f1986954ae410e011548 100644 --- a/900K/text/rot_302.txt +++ b/900K/text/rot_302.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-13.89, -89.28, 8.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-13.03, -46.16, 4.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, 0.21, -0.09) - Axis 2: (0.20, 0.63, -0.75) - Axis 3: (0.10, 0.75, 0.66) + Axis 1: (-0.01, 0.41, 0.91) + Axis 2: (-0.11, 0.91, -0.40) + Axis 3: (0.99, 0.10, -0.04) Rotation applied: x=36.0°, y=53.2°, z=-107.8°. diff --git a/900K/text/rot_303.txt b/900K/text/rot_303.txt index 99ceaff3ac7577cd4b364a2f221cc8e670cfc25d..4e22973bedcdbf26507a40c8a7475c9d5db2b6d0 100644 --- a/900K/text/rot_303.txt +++ b/900K/text/rot_303.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (60.64, 56.56, 36.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (29.22, 29.41, 24.47) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.47, 0.16, -0.87) - Axis 2: (-0.04, -0.98, -0.20) - Axis 3: (0.88, -0.13, 0.46) + Axis 1: (-0.78, 0.54, -0.31) + Axis 2: (0.54, 0.84, 0.07) + Axis 3: (-0.30, 0.12, 0.95) Rotation applied: x=-32.6°, y=-30.8°, z=-23.7°. diff --git a/900K/text/rot_304.txt b/900K/text/rot_304.txt index ea89c28476df0604820fe4cfd6afa84559c720ac..7866c980f7d59cbbeed80bef73906909365293a0 100644 --- a/900K/text/rot_304.txt +++ b/900K/text/rot_304.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-15.14, 18.29, 87.56) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-13.12, 7.02, 45.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.52, -0.10) - Axis 2: (-0.50, 0.70, 0.51) - Axis 3: (0.19, -0.48, 0.85) + Axis 1: (0.40, -0.73, 0.55) + Axis 2: (-0.07, 0.58, 0.81) + Axis 3: (0.91, 0.36, -0.18) Rotation applied: x=53.7°, y=-45.3°, z=-75.0°. diff --git a/900K/text/rot_305.txt b/900K/text/rot_305.txt index 7d69b272e7b4002c6b6c00c02eff89bb80b6b39a..56965e80411789a2eda79614d8919380edcc4f63 100644 --- a/900K/text/rot_305.txt +++ b/900K/text/rot_305.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-43.05, -79.56, 6.86) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-24.14, -40.65, 9.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.30, 0.91) - Axis 2: (-0.22, 0.90, -0.37) - Axis 3: (0.94, 0.30, 0.19) + Axis 1: (-0.93, 0.11, -0.34) + Axis 2: (0.10, 0.99, 0.06) + Axis 3: (0.34, 0.03, -0.94) Rotation applied: x=-33.5°, y=8.0°, z=-176.0°. diff --git a/900K/text/rot_306.txt b/900K/text/rot_306.txt index c306b01bc54f9c91c99d3a4d24ba1863a68d1e47..8dc5b3b47c2fdbb5f1f8e9a2fec2a6578bc4ea9c 100644 --- a/900K/text/rot_306.txt +++ b/900K/text/rot_306.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-45.27, 1.80, -78.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-26.31, 5.96, -39.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, 0.90, 0.29) - Axis 2: (0.92, 0.25, 0.30) - Axis 3: (-0.20, -0.37, 0.91) + Axis 1: (-0.58, -0.43, 0.69) + Axis 2: (0.59, 0.36, 0.72) + Axis 3: (0.56, -0.83, -0.05) Rotation applied: x=-103.4°, y=51.4°, z=57.2°. diff --git a/900K/text/rot_307.txt b/900K/text/rot_307.txt index b298f36baf6c85146ab20e4c8eb1fb4fca501ea0..edab34a8ce9db4abe43da7a285066b58121fdb4a 100644 --- a/900K/text/rot_307.txt +++ b/900K/text/rot_307.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (5.62, 86.84, -25.64) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.12, 44.19, -18.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.34, 0.81) - Axis 2: (0.67, 0.73, 0.09) - Axis 3: (0.56, -0.59, 0.58) + Axis 1: (-0.80, 0.22, -0.55) + Axis 2: (0.19, 0.98, 0.11) + Axis 3: (0.57, -0.01, -0.82) Rotation applied: x=129.7°, y=43.3°, z=148.6°. diff --git a/900K/text/rot_308.txt b/900K/text/rot_308.txt index 7add588b8d815008602d5612d680c8f59fed60ed..de1ff6a9e84f0eaaa6b9f6d80312476aa5a79847 100644 --- a/900K/text/rot_308.txt +++ b/900K/text/rot_308.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (7.31, 54.94, -71.82) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (7.01, 24.94, -40.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, -0.76, -0.45) - Axis 2: (-0.69, -0.64, 0.35) - Axis 3: (0.55, -0.14, 0.83) + Axis 1: (-0.80, -0.14, -0.59) + Axis 2: (-0.20, -0.85, 0.48) + Axis 3: (-0.57, 0.50, 0.65) Rotation applied: x=-176.9°, y=51.9°, z=-171.4°. diff --git a/900K/text/rot_309.txt b/900K/text/rot_309.txt index 68c0db6e790da00f360875267754138503d7b174..e595d001f663d26466c8f1ba29e29a8c8dcb2c6b 100644 --- a/900K/text/rot_309.txt +++ b/900K/text/rot_309.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (36.65, -70.87, 43.16) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (14.55, -37.83, 25.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.08, 0.48) - Axis 2: (-0.49, 0.14, -0.86) - Axis 3: (0.00, 0.99, 0.16) + Axis 1: (-0.20, -0.83, -0.52) + Axis 2: (0.70, -0.49, 0.51) + Axis 3: (0.68, 0.26, -0.68) Rotation applied: x=4.9°, y=15.7°, z=-102.8°. diff --git a/900K/text/rot_31.txt b/900K/text/rot_31.txt index 6ddfb199584d1eb2c5e9e0341518ede63bc7e748..7b5ee1ac0d53b6170a48c03446f180e6e6f4c44f 100644 --- a/900K/text/rot_31.txt +++ b/900K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-76.46, 7.43, -48.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-39.76, 9.68, -25.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, 0.98, -0.01) - Axis 2: (0.96, -0.18, -0.20) - Axis 3: (-0.20, 0.03, -0.98) + Axis 1: (-0.23, 0.07, 0.97) + Axis 2: (-0.96, -0.16, -0.22) + Axis 3: (-0.14, 0.98, -0.10) Rotation applied: x=-53.5°, y=83.3°, z=78.6°. diff --git a/900K/text/rot_310.txt b/900K/text/rot_310.txt index 9141601e225332c4a893a15ff28149c5aa6772fc..668a7e32e15709102362d9796326f8e39f2a339c 100644 --- a/900K/text/rot_310.txt +++ b/900K/text/rot_310.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (79.23, -43.61, -7.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (41.43, -24.45, 1.83) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.28, 0.95) - Axis 2: (0.96, 0.21, 0.21) - Axis 3: (-0.26, 0.94, 0.24) + Axis 1: (-0.18, -0.93, -0.31) + Axis 2: (-0.97, 0.11, 0.23) + Axis 3: (0.19, -0.35, 0.92) Rotation applied: x=-43.6°, y=8.7°, z=-87.9°. diff --git a/900K/text/rot_311.txt b/900K/text/rot_311.txt index 50e9ea97529e1fb4d0df37ad0085303646918315..5f72ff960d589e6a65149359cdf5b0036a5baf81 100644 --- a/900K/text/rot_311.txt +++ b/900K/text/rot_311.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-15.09, 3.62, 89.38) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-3.20, 5.14, 47.76) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.79, 0.61, 0.04) - Axis 2: (0.34, -0.49, 0.80) - Axis 3: (0.51, -0.62, -0.59) + Axis 1: (0.62, -0.77, -0.19) + Axis 2: (-0.18, -0.37, 0.91) + Axis 3: (0.77, 0.53, 0.37) Rotation applied: x=38.2°, y=-24.6°, z=120.7°. diff --git a/900K/text/rot_312.txt b/900K/text/rot_312.txt index 0c579876c014435d8cd9dec28a9631342c2dc17d..6b5dcf29da09aa3263863707e563f24091dbf19d 100644 --- a/900K/text/rot_312.txt +++ b/900K/text/rot_312.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-10.09, -16.83, -88.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-8.69, -4.20, -47.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, -0.85, 0.04) - Axis 2: (-0.69, -0.44, -0.57) - Axis 3: (-0.50, -0.27, 0.82) + Axis 1: (-0.76, -0.43, 0.49) + Axis 2: (0.21, 0.55, 0.81) + Axis 3: (-0.61, 0.72, -0.33) Rotation applied: x=-138.5°, y=43.1°, z=39.4°. diff --git a/900K/text/rot_313.txt b/900K/text/rot_313.txt index 0c85356911eadd3a2caa678058d0b5ec6040a16c..135c8120471ba2bd87c02655d04ba08e6c9d6ba3 100644 --- a/900K/text/rot_313.txt +++ b/900K/text/rot_313.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-65.33, 36.79, 51.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-32.39, 24.67, 25.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, 0.89, -0.30) - Axis 2: (0.07, -0.35, -0.94) - Axis 3: (0.93, -0.31, 0.18) + Axis 1: (-0.82, 0.12, -0.57) + Axis 2: (0.55, -0.13, -0.82) + Axis 3: (0.17, 0.98, -0.04) Rotation applied: x=53.4°, y=24.1°, z=157.8°. diff --git a/900K/text/rot_314.txt b/900K/text/rot_314.txt index bd679bcf8dd696eee609b58e00017a81cbf16772..b184f225ee9dfa4085b56420788e1d67d129120d 100644 --- a/900K/text/rot_314.txt +++ b/900K/text/rot_314.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (4.15, 36.92, -82.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-2.62, 22.47, -42.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.55, 0.28) - Axis 2: (0.43, 0.17, 0.89) - Axis 3: (0.44, 0.82, -0.37) + Axis 1: (0.59, 0.81, 0.04) + Axis 2: (0.07, 0.00, -1.00) + Axis 3: (0.81, -0.59, 0.06) Rotation applied: x=-125.1°, y=8.4°, z=65.6°. diff --git a/900K/text/rot_315.txt b/900K/text/rot_315.txt index c2fe9f1f6a9e0304a1784fd80c64774703f15ccd..40ce31fa957d4bc92f03d7aac67201a40876cec7 100644 --- a/900K/text/rot_315.txt +++ b/900K/text/rot_315.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (77.58, -46.44, -7.38) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (38.27, -29.15, -1.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, -0.79, 0.32) - Axis 2: (-0.75, 0.25, -0.61) - Axis 3: (-0.41, 0.56, 0.72) + Axis 1: (-0.05, 0.39, 0.92) + Axis 2: (0.98, -0.17, 0.13) + Axis 3: (0.21, 0.91, -0.37) Rotation applied: x=-5.5°, y=51.8°, z=-73.4°. diff --git a/900K/text/rot_316.txt b/900K/text/rot_316.txt index 4cddd426496063d4a96935106727fdff655df5a9..86e1be626fdc4b4a25bce9e76b757ee9920d5c49 100644 --- a/900K/text/rot_316.txt +++ b/900K/text/rot_316.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-50.17, 68.49, -31.95) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-30.39, 32.31, -18.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.68, 0.70, 0.24) - Axis 2: (-0.13, 0.44, -0.89) - Axis 3: (0.72, -0.57, -0.39) + Axis 1: (-0.59, 0.34, 0.74) + Axis 2: (-0.18, 0.83, -0.52) + Axis 3: (0.79, 0.44, 0.43) Rotation applied: x=-163.9°, y=-31.9°, z=153.7°. diff --git a/900K/text/rot_317.txt b/900K/text/rot_317.txt index 0c3884cd34fd696771715dafb5a6e96ec67397b1..3308192517f4444fc92422e087216ce7adc83acf 100644 --- a/900K/text/rot_317.txt +++ b/900K/text/rot_317.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (8.32, -35.40, -83.11) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-1.27, -17.81, -44.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.23, -0.12) - Axis 2: (0.16, 0.89, 0.42) - Axis 3: (0.21, 0.38, -0.90) + Axis 1: (0.27, 0.73, -0.63) + Axis 2: (0.27, -0.68, -0.68) + Axis 3: (0.93, -0.02, 0.38) Rotation applied: x=-144.6°, y=53.5°, z=79.2°. diff --git a/900K/text/rot_318.txt b/900K/text/rot_318.txt index 13c4a41215883f55b0ca6529b1c361704cebd874..f615f8f2b30cd9b988f32f3943cf3494d330c88c 100644 --- a/900K/text/rot_318.txt +++ b/900K/text/rot_318.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-73.85, 48.41, -20.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-38.78, 23.39, -16.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, 0.45, 0.89) - Axis 2: (-0.18, 0.87, -0.45) - Axis 3: (0.98, 0.18, -0.05) + Axis 1: (-0.81, -0.53, 0.25) + Axis 2: (-0.56, 0.82, -0.07) + Axis 3: (0.17, 0.20, 0.97) Rotation applied: x=153.0°, y=-1.6°, z=-155.9°. diff --git a/900K/text/rot_319.txt b/900K/text/rot_319.txt index df5f5b5b798ba8f13e21c2973b1917040e82f2ee..4feedf4592de8c24082c4029d6af321969c1aa97 100644 --- a/900K/text/rot_319.txt +++ b/900K/text/rot_319.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (12.92, 25.67, 86.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (1.26, 15.11, 45.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.19, 0.02) - Axis 2: (0.18, 0.86, 0.47) - Axis 3: (-0.07, -0.47, 0.88) + Axis 1: (-0.13, -0.80, 0.59) + Axis 2: (0.45, 0.49, 0.75) + Axis 3: (0.88, -0.36, -0.29) Rotation applied: x=44.3°, y=-49.6°, z=-110.9°. diff --git a/900K/text/rot_32.txt b/900K/text/rot_32.txt index 939643fb11dcc0966fcfab6fde45a36bd94719a5..36dabb1d8f7ae9a8342bf95c0eac088c174bb895 100644 --- a/900K/text/rot_32.txt +++ b/900K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-64.43, 58.36, -25.92) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-30.31, 33.04, -17.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.65, 0.31, -0.70) - Axis 2: (0.23, -0.95, -0.20) - Axis 3: (0.72, 0.03, 0.69) + Axis 1: (-0.56, -0.44, -0.70) + Axis 2: (-0.70, 0.70, 0.13) + Axis 3: (-0.43, -0.56, 0.70) Rotation applied: x=122.0°, y=53.0°, z=-162.4°. diff --git a/900K/text/rot_320.txt b/900K/text/rot_320.txt index fda86296c065d2352ef0fd9d9b7227090f2e827d..0b7caaa5f50d0ea98095d3bff6ef7af7b31e39a9 100644 --- a/900K/text/rot_320.txt +++ b/900K/text/rot_320.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-33.70, 82.28, -18.01) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-14.68, 45.56, -5.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.33, -0.72) - Axis 2: (0.74, -0.57, -0.36) - Axis 3: (0.29, 0.75, -0.59) + Axis 1: (-0.57, -0.43, 0.70) + Axis 2: (-0.72, 0.68, -0.17) + Axis 3: (0.40, 0.60, 0.70) Rotation applied: x=-36.4°, y=33.7°, z=52.3°. diff --git a/900K/text/rot_321.txt b/900K/text/rot_321.txt index 1818d247fc997c0e58c024f611a7123bb3c9e28e..dbd5e5fb19d2795fe7e1aafa621eefcc4e208812 100644 --- a/900K/text/rot_321.txt +++ b/900K/text/rot_321.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-82.31, -3.67, -37.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-42.50, 3.27, -22.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.87, 0.44) - Axis 2: (0.91, -0.36, -0.22) - Axis 3: (0.35, 0.35, 0.87) + Axis 1: (-0.08, 0.48, 0.88) + Axis 2: (0.99, 0.12, 0.02) + Axis 3: (-0.10, 0.87, -0.48) Rotation applied: x=121.2°, y=71.2°, z=-112.1°. diff --git a/900K/text/rot_322.txt b/900K/text/rot_322.txt index 7fa4e5010c94ed2601c6159baac1738d1193ebb8..0e2bc89414fe32edf401aa31be5b769fe9949789 100644 --- a/900K/text/rot_322.txt +++ b/900K/text/rot_322.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-20.17, 48.88, -73.71) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.23, 20.93, -41.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.33, 0.86, 0.40) - Axis 2: (0.46, 0.22, -0.86) - Axis 3: (0.83, -0.46, 0.32) + Axis 1: (-0.94, 0.33, 0.09) + Axis 2: (-0.17, -0.66, 0.73) + Axis 3: (0.30, 0.67, 0.68) Rotation applied: x=-165.1°, y=10.7°, z=162.6°. diff --git a/900K/text/rot_323.txt b/900K/text/rot_323.txt index ea57727ad2137f1c5da95847f2f6ecaeb85ebcd1..86a1d473e2b052443e288c75cf88cf4d2a9b181b 100644 --- a/900K/text/rot_323.txt +++ b/900K/text/rot_323.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-77.24, -43.87, 18.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-39.23, -23.34, 15.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, 0.05, 0.96) - Axis 2: (0.27, 0.95, -0.13) - Axis 3: (0.92, -0.29, -0.25) + Axis 1: (-0.72, 0.68, 0.16) + Axis 2: (0.69, 0.71, 0.11) + Axis 3: (0.04, -0.18, 0.98) Rotation applied: x=-41.6°, y=-19.7°, z=148.8°. diff --git a/900K/text/rot_324.txt b/900K/text/rot_324.txt index 3d789e2b48f96fd1fe36aa0f771bb10d50804478..bcc90c0f30d7712d62c8ccb4554b9afd0bf976fe 100644 --- a/900K/text/rot_324.txt +++ b/900K/text/rot_324.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (29.18, -8.79, 85.45) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (12.85, 0.39, 46.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.84, 0.19) - Axis 2: (0.77, 0.35, 0.54) - Axis 3: (-0.38, -0.42, 0.82) + Axis 1: (-0.67, -0.54, 0.51) + Axis 2: (-0.67, 0.15, -0.72) + Axis 3: (-0.32, 0.83, 0.46) Rotation applied: x=29.2°, y=-45.6°, z=-147.7°. diff --git a/900K/text/rot_325.txt b/900K/text/rot_325.txt index ab09b27b68223e673631cc764f5d9fc77aa5c2e0..43eccd9099dc96178ac3cbb14b252d77f2091a61 100644 --- a/900K/text/rot_325.txt +++ b/900K/text/rot_325.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-60.22, 56.96, 36.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-33.01, 26.05, 23.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, -0.70, 0.71) - Axis 2: (-0.99, 0.13, -0.05) - Axis 3: (0.06, 0.71, 0.71) + Axis 1: (-0.48, -0.59, -0.65) + Axis 2: (-0.78, 0.63, 0.01) + Axis 3: (-0.40, -0.51, 0.76) Rotation applied: x=-43.7°, y=-51.8°, z=67.2°. diff --git a/900K/text/rot_326.txt b/900K/text/rot_326.txt index 019edd9941276d2b171212d440e65aec32d18047..a977963a866f9c5fc250a0b8d4b4355f612ecbeb 100644 --- a/900K/text/rot_326.txt +++ b/900K/text/rot_326.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-66.79, -51.56, 33.33) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-36.81, -28.54, 12.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, -0.26, -0.95) - Axis 2: (0.98, -0.11, -0.16) - Axis 3: (0.07, 0.96, -0.27) + Axis 1: (0.37, -0.91, 0.19) + Axis 2: (0.80, 0.21, -0.56) + Axis 3: (0.48, 0.36, 0.81) Rotation applied: x=115.0°, y=-6.2°, z=-83.5°. diff --git a/900K/text/rot_327.txt b/900K/text/rot_327.txt index 9f1386326418da88bec39a4c9b5cc82d81ba039c..2a675062890ca642b3422e5b43a9d512b708cd31 100644 --- a/900K/text/rot_327.txt +++ b/900K/text/rot_327.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (32.34, -2.50, -84.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (18.52, 4.26, -44.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.94, -0.15) - Axis 2: (0.34, -0.25, 0.91) - Axis 3: (0.89, -0.21, -0.40) + Axis 1: (-0.95, 0.31, -0.03) + Axis 2: (0.03, 0.18, 0.98) + Axis 3: (0.32, 0.93, -0.18) Rotation applied: x=-132.0°, y=10.3°, z=-8.1°. diff --git a/900K/text/rot_328.txt b/900K/text/rot_328.txt index 8f5b3e8ffe2cabf7fbf4c199601bf71dd7cb8adb..6f9f26480383909afe57d5c0b3a1ca8205ceee3b 100644 --- a/900K/text/rot_328.txt +++ b/900K/text/rot_328.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (28.62, -36.94, -77.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.97, -23.49, -37.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.71, -0.57) - Axis 2: (0.83, 0.05, -0.55) - Axis 3: (0.36, 0.71, 0.61) + Axis 1: (-0.69, -0.65, -0.32) + Axis 2: (-0.42, 0.01, 0.91) + Axis 3: (-0.59, 0.76, -0.28) Rotation applied: x=-99.5°, y=23.9°, z=-120.9°. diff --git a/900K/text/rot_329.txt b/900K/text/rot_329.txt index 34393765fb790d6491855369c55bf66cdb817502..bd3bde75e069b9b7fb5b9539be5a1bbd021ccd93 100644 --- a/900K/text/rot_329.txt +++ b/900K/text/rot_329.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-88.54, 13.75, -14.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-47.69, 1.65, -6.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.96, 0.26) - Axis 2: (0.63, 0.13, 0.76) - Axis 3: (0.76, -0.26, -0.59) + Axis 1: (-0.42, 0.30, 0.86) + Axis 2: (0.81, -0.31, 0.50) + Axis 3: (-0.42, -0.90, 0.11) Rotation applied: x=-127.7°, y=-49.6°, z=166.1°. diff --git a/900K/text/rot_33.txt b/900K/text/rot_33.txt index c65f5adcb94609a53ffa1588fad96275c423a043..be89b565fe46d0bed8a8ea24e6c6e46af8f07a86 100644 --- a/900K/text/rot_33.txt +++ b/900K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-48.02, -38.40, -66.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-21.10, -24.14, -35.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, 0.69, 0.04) - Axis 2: (0.01, -0.05, 1.00) - Axis 3: (0.69, 0.73, 0.03) + Axis 1: (-0.63, -0.67, 0.40) + Axis 2: (0.52, 0.02, 0.85) + Axis 3: (-0.58, 0.74, 0.33) Rotation applied: x=-146.0°, y=-9.7°, z=-125.5°. diff --git a/900K/text/rot_330.txt b/900K/text/rot_330.txt index 78c21a14a7d4d94a16126f4c914eb0e3480f1aaa..d67cfe7433aff9efff5606578c136787245c1449 100644 --- a/900K/text/rot_330.txt +++ b/900K/text/rot_330.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (58.38, 38.92, 57.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (26.80, 24.53, 31.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.62, 0.23) - Axis 2: (0.63, 0.77, -0.03) - Axis 3: (0.20, -0.12, 0.97) + Axis 1: (-0.08, -0.45, 0.89) + Axis 2: (0.87, 0.40, 0.29) + Axis 3: (-0.49, 0.80, 0.36) Rotation applied: x=4.6°, y=-78.6°, z=-98.8°. diff --git a/900K/text/rot_331.txt b/900K/text/rot_331.txt index c7f1095217cb245831dd0c81952a1a307d046867..1db0735407c8e9131051296fc073c1684a8df994 100644 --- a/900K/text/rot_331.txt +++ b/900K/text/rot_331.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-49.69, 74.02, 16.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-31.01, 35.81, 8.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, -0.61, 0.02) - Axis 2: (-0.52, 0.65, -0.55) - Axis 3: (-0.33, 0.44, 0.84) + Axis 1: (-0.06, 0.12, 0.99) + Axis 2: (-0.31, 0.94, -0.14) + Axis 3: (0.95, 0.32, 0.02) Rotation applied: x=-158.4°, y=-67.7°, z=145.3°. diff --git a/900K/text/rot_332.txt b/900K/text/rot_332.txt index 15d08df742db35a4adb238f8a5a19570888c9bc6..5882dfd2eed111337a2e9fced0608b99e3ee6e51 100644 --- a/900K/text/rot_332.txt +++ b/900K/text/rot_332.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (65.80, 54.97, 29.63) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (33.51, 32.66, 11.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.63, -0.72) - Axis 2: (0.96, 0.17, -0.24) - Axis 3: (0.03, 0.76, 0.65) + Axis 1: (-0.38, 0.60, 0.70) + Axis 2: (0.92, 0.24, 0.30) + Axis 3: (-0.01, -0.76, 0.65) Rotation applied: x=134.7°, y=-36.1°, z=104.6°. diff --git a/900K/text/rot_333.txt b/900K/text/rot_333.txt index 21af73f3cb071b748817ea05c8f8c030531738e9..3ce4f20516ee9f753083cf21ee795adb8d448994 100644 --- a/900K/text/rot_333.txt +++ b/900K/text/rot_333.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (32.75, -57.92, 61.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (20.18, -26.20, 34.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.80, -0.43) - Axis 2: (-0.85, 0.52, -0.12) - Axis 3: (-0.32, -0.31, 0.90) + Axis 1: (-0.66, -0.07, 0.75) + Axis 2: (0.46, -0.83, 0.32) + Axis 3: (0.60, 0.55, 0.58) Rotation applied: x=-8.7°, y=-64.1°, z=-167.4°. diff --git a/900K/text/rot_334.txt b/900K/text/rot_334.txt index c81c1a2bfd8e065e8225af4fd65531795c494ca9..cb8a9e5452681e6c03f14b8bf7c9970b8f5c6c48 100644 --- a/900K/text/rot_334.txt +++ b/900K/text/rot_334.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-85.05, -24.34, 20.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-45.20, -15.62, 5.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, 0.52, 0.85) - Axis 2: (0.91, -0.34, 0.22) - Axis 3: (0.40, 0.78, -0.47) + Axis 1: (0.03, -0.85, 0.53) + Axis 2: (0.95, -0.14, -0.28) + Axis 3: (0.31, 0.51, 0.80) Rotation applied: x=135.1°, y=-23.2°, z=-102.8°. diff --git a/900K/text/rot_335.txt b/900K/text/rot_335.txt index b241ea8ee9e2415ace93a62ef3c7d41f8b36a229..1ec7fccf4835061ab8bb576fca04a0b4536ea96d 100644 --- a/900K/text/rot_335.txt +++ b/900K/text/rot_335.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-4.32, 70.80, -56.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (2.99, 38.99, -28.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.20, -0.28) - Axis 2: (0.23, -0.97, -0.08) - Axis 3: (-0.26, -0.14, 0.96) + Axis 1: (-0.32, 0.29, 0.90) + Axis 2: (-0.40, 0.82, -0.41) + Axis 3: (0.86, 0.50, 0.15) Rotation applied: x=-68.8°, y=65.1°, z=-4.8°. diff --git a/900K/text/rot_336.txt b/900K/text/rot_336.txt index fb390d5f22e2b037ae506e72a05a00f4918fe5d7..80c50015705439e47d272055eaab140e91659932 100644 --- a/900K/text/rot_336.txt +++ b/900K/text/rot_336.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (20.77, -62.31, -62.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.85, -30.70, -36.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, -0.46, 0.58) - Axis 2: (0.36, 0.89, 0.28) - Axis 3: (-0.64, 0.03, 0.77) + Axis 1: (-0.75, -0.35, 0.56) + Axis 2: (-0.17, 0.92, 0.35) + Axis 3: (-0.64, 0.16, -0.75) Rotation applied: x=168.6°, y=49.6°, z=19.2°. diff --git a/900K/text/rot_337.txt b/900K/text/rot_337.txt index 4e125a3bbb3c382342fceed9ae8e5485f2b7dc07..93934c3999409c9ce39b7cfdef8c0e98e6d2386d 100644 --- a/900K/text/rot_337.txt +++ b/900K/text/rot_337.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-55.86, -14.23, 70.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-26.22, -12.03, 38.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.73, -0.27) - Axis 2: (0.78, 0.60, -0.19) - Axis 3: (-0.03, 0.33, 0.94) + Axis 1: (-0.30, -0.57, -0.77) + Axis 2: (-0.88, -0.14, 0.45) + Axis 3: (0.36, -0.81, 0.46) Rotation applied: x=15.2°, y=-65.9°, z=58.5°. diff --git a/900K/text/rot_338.txt b/900K/text/rot_338.txt index d49c3ecf801a8defe6bf1bd058efef2c65cb482d..a0d5ce5e4c5c7d1d341e1207f20f4f84827c7d43 100644 --- a/900K/text/rot_338.txt +++ b/900K/text/rot_338.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (32.80, -1.52, 84.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (15.60, 4.68, 45.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.92, 0.09) - Axis 2: (0.84, 0.30, 0.45) - Axis 3: (0.39, 0.25, -0.89) + Axis 1: (-0.71, -0.36, 0.61) + Axis 2: (-0.69, 0.15, -0.71) + Axis 3: (-0.17, 0.92, 0.35) Rotation applied: x=38.3°, y=-51.6°, z=-163.1°. diff --git a/900K/text/rot_339.txt b/900K/text/rot_339.txt index 04c7a650e649c2f68818eec968a1835e7b4c8411..a6a3ed39edd6b5cec786187644b0e3d60562ee52 100644 --- a/900K/text/rot_339.txt +++ b/900K/text/rot_339.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (35.25, 61.96, -56.11) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (14.76, 36.55, -27.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, 0.65, 0.42) - Axis 2: (-0.23, 0.36, -0.90) - Axis 3: (0.74, 0.67, 0.08) + Axis 1: (-0.77, -0.44, -0.46) + Axis 2: (-0.31, -0.37, 0.88) + Axis 3: (-0.56, 0.82, 0.14) Rotation applied: x=-118.8°, y=-18.6°, z=44.2°. diff --git a/900K/text/rot_34.txt b/900K/text/rot_34.txt index ad806467d6ede6f6ed3ca56c0f0759e9b3ee8955..12ff1fa5b96f6a465d4acfaec6f0957247ac4de0 100644 --- a/900K/text/rot_34.txt +++ b/900K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-49.89, -65.37, 38.32) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-24.55, -32.69, 25.42) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.39, -0.88) - Axis 2: (0.17, -0.92, 0.36) - Axis 3: (0.94, 0.05, -0.32) + Axis 1: (-0.93, 0.34, 0.13) + Axis 2: (0.33, 0.93, -0.14) + Axis 3: (0.17, 0.09, 0.98) Rotation applied: x=-26.2°, y=-20.8°, z=168.4°. diff --git a/900K/text/rot_340.txt b/900K/text/rot_340.txt index a169ba75f1e96f7dc81e98336694c079ef1513a9..2e3cc58bcd3dfcc5c58c13acda31453eb233b040 100644 --- a/900K/text/rot_340.txt +++ b/900K/text/rot_340.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-64.45, -61.35, 17.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-35.17, -29.61, 14.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, -0.55, -0.81) - Axis 2: (-0.07, -0.83, 0.55) - Axis 3: (0.98, 0.06, 0.21) + Axis 1: (-0.85, 0.30, -0.44) + Axis 2: (0.38, 0.92, -0.12) + Axis 3: (-0.37, 0.26, 0.89) Rotation applied: x=-22.2°, y=12.3°, z=169.3°. diff --git a/900K/text/rot_341.txt b/900K/text/rot_341.txt index d33681e60a670465ca17383a851f07ca442087d3..dd23a7febf2a5561866ab31cbf877e3671f28c1e 100644 --- a/900K/text/rot_341.txt +++ b/900K/text/rot_341.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-42.59, -12.50, 79.12) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-26.71, -3.09, 39.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, 0.56, -0.38) - Axis 2: (-0.07, 0.50, 0.86) - Axis 3: (0.67, 0.66, -0.33) + Axis 1: (0.57, 0.82, 0.07) + Axis 2: (0.09, 0.03, -1.00) + Axis 3: (0.82, -0.57, 0.06) Rotation applied: x=61.1°, y=-5.4°, z=-137.3°. diff --git a/900K/text/rot_342.txt b/900K/text/rot_342.txt index 9a9d9d218b8325a8e1a1302ed14d2138a0279236..16e36e261ae769fb3fd6baa4c258fc8a3182ee99 100644 --- a/900K/text/rot_342.txt +++ b/900K/text/rot_342.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (6.87, -20.18, -88.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (2.67, -16.21, -45.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.24, 0.94, -0.26) - Axis 2: (0.72, -0.35, -0.60) - Axis 3: (0.66, 0.05, 0.75) + Axis 1: (-0.90, 0.12, -0.42) + Axis 2: (0.43, -0.01, -0.90) + Axis 3: (0.11, 0.99, 0.04) Rotation applied: x=-118.0°, y=35.1°, z=-173.5°. diff --git a/900K/text/rot_343.txt b/900K/text/rot_343.txt index 5f62945f16df052f5af5b8468452f92313910922..f7d4f2fbbbbf54cc3d46ffb3c58c1c8c55c8a126 100644 --- a/900K/text/rot_343.txt +++ b/900K/text/rot_343.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-32.70, -11.93, -83.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-20.18, -10.92, -42.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.75, -0.39) - Axis 2: (0.23, -0.57, -0.79) - Axis 3: (0.81, -0.33, 0.48) + Axis 1: (-0.82, 0.56, -0.10) + Axis 2: (-0.05, 0.11, 0.99) + Axis 3: (0.56, 0.82, -0.06) Rotation applied: x=-116.5°, y=14.9°, z=159.1°. diff --git a/900K/text/rot_344.txt b/900K/text/rot_344.txt index accab86f8524d16f01381cb6211592b77ac74059..ab37a2fe80878fba17c641f8d1c2185e5dfaf91a 100644 --- a/900K/text/rot_344.txt +++ b/900K/text/rot_344.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (78.01, 41.22, -21.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (39.05, 22.89, -16.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.23, -0.87) - Axis 2: (0.84, -0.25, -0.49) - Axis 3: (0.33, 0.94, 0.08) + Axis 1: (0.06, -0.95, -0.30) + Axis 2: (0.99, 0.09, -0.09) + Axis 3: (0.11, -0.29, 0.95) Rotation applied: x=154.8°, y=-4.0°, z=84.4°. diff --git a/900K/text/rot_345.txt b/900K/text/rot_345.txt index e68d4f5c0e8fcd05b027a17a3a7a547050397327..402c0d904cd9c48d1c166d113186d8a96231c2ff 100644 --- a/900K/text/rot_345.txt +++ b/900K/text/rot_345.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (65.78, 61.17, 12.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (32.45, 33.52, 11.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.13, 0.91) - Axis 2: (0.09, 0.99, -0.10) - Axis 3: (0.92, -0.04, 0.39) + Axis 1: (-0.79, 0.47, -0.39) + Axis 2: (0.57, 0.79, -0.23) + Axis 3: (-0.20, 0.41, 0.89) Rotation applied: x=-53.8°, y=-31.4°, z=-15.3°. diff --git a/900K/text/rot_346.txt b/900K/text/rot_346.txt index 9fae105b896b097ef702e67e921b59a5ed8fa25c..f5269899f0b47029c37c0593763585ebdca10e72 100644 --- a/900K/text/rot_346.txt +++ b/900K/text/rot_346.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-81.57, 33.53, -21.24) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-43.36, 13.94, -15.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.71, 0.70) - Axis 2: (-0.35, 0.67, -0.66) - Axis 3: (0.93, 0.22, -0.28) + Axis 1: (-0.69, -0.48, 0.54) + Axis 2: (-0.67, 0.71, -0.22) + Axis 3: (0.28, 0.51, 0.81) Rotation applied: x=165.6°, y=-18.2°, z=-152.2°. diff --git a/900K/text/rot_347.txt b/900K/text/rot_347.txt index 3db0b4901b8062883d5630b2cba01dbdf50cc608..4bc8bd4e38d28bbb83fa3f3e82a734182ddb14ce 100644 --- a/900K/text/rot_347.txt +++ b/900K/text/rot_347.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-79.14, 42.91, -11.20) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-44.51, 17.89, -4.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.82, 0.39) - Axis 2: (0.71, -0.03, 0.71) - Axis 3: (0.57, -0.57, -0.59) + Axis 1: (-0.20, 0.51, 0.83) + Axis 2: (-0.69, 0.53, -0.49) + Axis 3: (0.69, 0.68, -0.25) Rotation applied: x=-115.6°, y=-50.1°, z=136.1°. diff --git a/900K/text/rot_348.txt b/900K/text/rot_348.txt index fa034a1a3959f33781c0dec82d5ebe1fb4574cf6..90384889c82cdd1665d7c6813219c1f8b52ec0de 100644 --- a/900K/text/rot_348.txt +++ b/900K/text/rot_348.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (35.76, 59.67, -58.23) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.37, 28.00, -35.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.60, 0.72) - Axis 2: (0.87, 0.09, -0.49) - Axis 3: (-0.36, 0.79, -0.49) + Axis 1: (-0.70, 0.68, -0.22) + Axis 2: (0.71, 0.60, -0.37) + Axis 3: (0.12, 0.42, 0.90) Rotation applied: x=168.3°, y=27.9°, z=130.3°. diff --git a/900K/text/rot_349.txt b/900K/text/rot_349.txt index 86e98a768716e965653596314efc5008531b606e..4e6869a0cfbeb3ac1d82189bec78dbf6d9372a60 100644 --- a/900K/text/rot_349.txt +++ b/900K/text/rot_349.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (21.44, 84.85, 23.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (8.24, 46.73, 8.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.29, -0.75) - Axis 2: (-0.68, -0.67, 0.28) - Axis 3: (0.42, -0.68, -0.60) + Axis 1: (-0.67, 0.32, 0.67) + Axis 2: (0.61, 0.75, 0.25) + Axis 3: (0.43, -0.58, 0.70) Rotation applied: x=138.0°, y=-33.1°, z=138.2°. diff --git a/900K/text/rot_35.txt b/900K/text/rot_35.txt index e93b38cfeacb0e6a9bb7621ecf37d0648f6a31b6..c378db28bba8cbc6302802ed1e6ff85f752a5eef 100644 --- a/900K/text/rot_35.txt +++ b/900K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-79.39, 42.53, 10.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-44.01, 19.48, 1.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.58, -0.74) - Axis 2: (0.45, -0.79, 0.42) - Axis 3: (0.82, 0.19, -0.53) + Axis 1: (-0.54, -0.51, 0.67) + Axis 2: (0.61, -0.79, -0.10) + Axis 3: (-0.58, -0.35, -0.74) Rotation applied: x=147.6°, y=-30.5°, z=-150.5°. diff --git a/900K/text/rot_350.txt b/900K/text/rot_350.txt index 8efbe6aa63034904dccad10f16c6a3ebdf214108..45bbd9c5b69ec97998c279c8414e575c71835a03 100644 --- a/900K/text/rot_350.txt +++ b/900K/text/rot_350.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-61.30, -61.74, -25.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-35.95, -30.57, -9.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.61, -0.43, -0.67) - Axis 2: (-0.28, -0.90, 0.32) - Axis 3: (0.74, 0.00, 0.67) + Axis 1: (-0.54, 0.38, -0.75) + Axis 2: (-0.34, -0.91, -0.22) + Axis 3: (0.77, -0.13, -0.62) Rotation applied: x=-39.7°, y=39.3°, z=162.4°. diff --git a/900K/text/rot_351.txt b/900K/text/rot_351.txt index fdaeacb638619a3d76f751aa6153f89c2ff24b45..ddaaf2f899654cc62d9459de61041fd957d982f6 100644 --- a/900K/text/rot_351.txt +++ b/900K/text/rot_351.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-77.46, -45.14, 13.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-39.43, -27.45, 3.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.64, 0.70) - Axis 2: (0.91, 0.01, 0.42) - Axis 3: (-0.26, -0.77, 0.59) + Axis 1: (-0.15, 0.68, -0.72) + Axis 2: (0.99, 0.11, -0.11) + Axis 3: (0.00, 0.72, 0.69) Rotation applied: x=147.8°, y=-34.3°, z=-91.7°. diff --git a/900K/text/rot_352.txt b/900K/text/rot_352.txt index 2691866ffa8223664a8a59145b350900bd96ee26..f71d3c1af66e519104059d67f0f9e189841cdc6f 100644 --- a/900K/text/rot_352.txt +++ b/900K/text/rot_352.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-90.64, -1.54, -3.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-47.99, 1.58, 3.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.48, 0.88) - Axis 2: (0.72, 0.60, -0.35) - Axis 3: (-0.69, 0.64, -0.33) + Axis 1: (-0.31, 0.83, -0.46) + Axis 2: (0.90, 0.41, 0.13) + Axis 3: (-0.29, 0.37, 0.88) Rotation applied: x=-36.1°, y=16.0°, z=122.9°. diff --git a/900K/text/rot_353.txt b/900K/text/rot_353.txt index bc20ee124f3cabb991396073fd712b7d63be1ca1..e96b30fcf1868e8549ec52cd2a26b9fd0dbe42d0 100644 --- a/900K/text/rot_353.txt +++ b/900K/text/rot_353.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-51.85, -68.26, 29.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-27.76, -33.38, 20.80) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.53, 0.84) - Axis 2: (-0.15, 0.83, -0.54) - Axis 3: (0.98, 0.17, 0.00) + Axis 1: (-0.95, 0.19, -0.24) + Axis 2: (0.24, 0.95, -0.18) + Axis 3: (0.20, -0.23, -0.95) Rotation applied: x=-20.9°, y=0.2°, z=176.1°. diff --git a/900K/text/rot_354.txt b/900K/text/rot_354.txt index d188fc7d016b59921d7490de162d06066feb5750..bc0d1fc612f12ebf4d5d9a0ec381fedfc1603956 100644 --- a/900K/text/rot_354.txt +++ b/900K/text/rot_354.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (2.27, -13.25, 89.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.92, -6.11, 47.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.23, 0.06) - Axis 2: (-0.21, 0.77, -0.61) - Axis 3: (-0.09, 0.60, 0.79) + Axis 1: (0.19, -0.87, -0.45) + Axis 2: (-0.18, -0.48, 0.86) + Axis 3: (0.97, 0.08, 0.25) Rotation applied: x=48.0°, y=-39.6°, z=90.8°. diff --git a/900K/text/rot_355.txt b/900K/text/rot_355.txt index f817ce6a84917961fc658e60d42c74d2c6b761cd..22a377754f7c383c08ab925ff72f6db57b1e1b82 100644 --- a/900K/text/rot_355.txt +++ b/900K/text/rot_355.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (43.48, -78.28, 14.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (21.39, -41.05, 13.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.06, 0.93) - Axis 2: (0.90, -0.27, 0.35) - Axis 3: (-0.27, -0.96, -0.04) + Axis 1: (-0.63, -0.75, -0.20) + Axis 2: (-0.77, 0.63, 0.03) + Axis 3: (-0.11, -0.17, 0.98) Rotation applied: x=-32.9°, y=-0.3°, z=-119.3°. diff --git a/900K/text/rot_356.txt b/900K/text/rot_356.txt index 2703d83b59cb080c05a0d37a6e6cac656439f0aa..cf3f6331828176d42eba956a8f506305b11cbaa2 100644 --- a/900K/text/rot_356.txt +++ b/900K/text/rot_356.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-0.38, -83.01, 36.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-4.59, -45.23, 15.83) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.22, -0.67) - Axis 2: (-0.52, -0.47, 0.71) - Axis 3: (-0.47, 0.86, 0.22) + Axis 1: (-0.66, 0.57, 0.49) + Axis 2: (-0.02, -0.67, 0.74) + Axis 3: (0.75, 0.48, 0.45) Rotation applied: x=80.9°, y=26.2°, z=-58.3°. diff --git a/900K/text/rot_357.txt b/900K/text/rot_357.txt index 8e8deb93c3f3b581ef2031824196e3a7d62b9345..5b01a256ff7334241b13801e91156b0881a5c287 100644 --- a/900K/text/rot_357.txt +++ b/900K/text/rot_357.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (47.52, -7.94, -76.86) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (25.59, 1.57, -40.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, -0.99, -0.05) - Axis 2: (0.20, -0.07, 0.98) - Axis 3: (0.97, -0.11, -0.21) + Axis 1: (-0.96, 0.14, -0.23) + Axis 2: (-0.18, 0.31, 0.93) + Axis 3: (0.20, 0.94, -0.27) Rotation applied: x=-139.8°, y=-0.3°, z=0.5°. diff --git a/900K/text/rot_358.txt b/900K/text/rot_358.txt index 3161a12a98e5982058378f4be9cb5dfb8683f9f9..dd74e6ef3b958ea486a6fd95109a33c16812bc44 100644 --- a/900K/text/rot_358.txt +++ b/900K/text/rot_358.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-73.61, 53.01, 1.19) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-36.93, 30.60, -4.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.37, -0.86) - Axis 2: (0.21, -0.92, -0.32) - Axis 3: (0.92, 0.08, 0.39) + Axis 1: (-0.74, -0.47, -0.48) + Axis 2: (-0.66, 0.63, 0.40) + Axis 3: (-0.11, -0.61, 0.78) Rotation applied: x=111.4°, y=33.7°, z=-165.0°. diff --git a/900K/text/rot_359.txt b/900K/text/rot_359.txt index 7c1ef9913bb189cbc159c0240f99ccabfcf8ecc6..08878519c9f378be030b0b755442fb8ac8950f2a 100644 --- a/900K/text/rot_359.txt +++ b/900K/text/rot_359.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (33.40, 84.04, 7.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.51, 44.80, -2.00) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.05, 0.99) - Axis 2: (0.90, 0.42, -0.07) - Axis 3: (-0.41, 0.91, 0.09) + Axis 1: (-0.76, 0.63, 0.13) + Axis 2: (0.64, 0.71, 0.31) + Axis 3: (-0.10, -0.31, 0.94) Rotation applied: x=130.4°, y=1.3°, z=126.9°. diff --git a/900K/text/rot_36.txt b/900K/text/rot_36.txt index 80bc07181555073454a1aa73a7376e435d538f48..9736dbf7024598c91222b10e130b48ac1333201c 100644 --- a/900K/text/rot_36.txt +++ b/900K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (48.93, 3.48, 76.31) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (30.57, 2.75, 37.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.22, 0.59) - Axis 2: (0.57, -0.64, 0.51) - Axis 3: (-0.26, -0.74, -0.62) + Axis 1: (-0.02, 0.94, 0.35) + Axis 2: (-0.33, 0.32, -0.89) + Axis 3: (0.94, 0.14, -0.31) Rotation applied: x=83.1°, y=-25.2°, z=75.0°. diff --git a/900K/text/rot_360.txt b/900K/text/rot_360.txt index 42773b0a65b926ddd5e0db1c13352b23e5524ae7..88763ce21d4bcf2ee03c2afc6bce573758cc8a56 100644 --- a/900K/text/rot_360.txt +++ b/900K/text/rot_360.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-20.19, 79.47, -38.82) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-16.28, 40.76, -19.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.22, 0.21) - Axis 2: (-0.27, 0.30, -0.91) - Axis 3: (-0.14, 0.93, 0.35) + Axis 1: (0.00, 0.71, 0.71) + Axis 2: (0.03, 0.71, -0.71) + Axis 3: (1.00, -0.03, 0.02) Rotation applied: x=-133.1°, y=-33.4°, z=103.8°. diff --git a/900K/text/rot_361.txt b/900K/text/rot_361.txt index 900a4be1e172be35020e803d80a52166bb391015..1bd06948f4650a07de15849411ae9ed53c3c7e34 100644 --- a/900K/text/rot_361.txt +++ b/900K/text/rot_361.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-23.23, 79.69, 36.60) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-16.85, 42.24, 15.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.05, -0.58) - Axis 2: (-0.12, -0.96, 0.24) - Axis 3: (-0.57, 0.27, 0.78) + Axis 1: (-0.55, -0.17, 0.81) + Axis 2: (0.14, 0.94, 0.30) + Axis 3: (0.82, -0.28, 0.50) Rotation applied: x=134.0°, y=-46.9°, z=175.3°. diff --git a/900K/text/rot_362.txt b/900K/text/rot_362.txt index bc1facf51fecfdf3ebcb00a5795d1ddb0ee570cb..1dfe143ffd25889df9ecfd94a0a5dfb82cc27b77 100644 --- a/900K/text/rot_362.txt +++ b/900K/text/rot_362.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (11.62, -89.96, 1.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (0.41, -48.13, 1.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.06, 0.03) - Axis 2: (-0.07, 0.71, -0.71) - Axis 3: (-0.02, 0.71, 0.71) + Axis 1: (-0.00, 0.33, 0.94) + Axis 2: (-0.40, 0.87, -0.31) + Axis 3: (0.92, 0.37, -0.13) Rotation applied: x=23.1°, y=55.8°, z=-102.4°. diff --git a/900K/text/rot_363.txt b/900K/text/rot_363.txt index ae378b2f585a00911e5ee91f58096bc24fb82d06..9d730e2e007643dc373a4ab9459f4cd0a8dac1f6 100644 --- a/900K/text/rot_363.txt +++ b/900K/text/rot_363.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-1.26, -90.69, 2.01) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (0.64, -47.67, 6.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.09, 0.98) - Axis 2: (-0.68, 0.73, 0.05) - Axis 3: (0.71, 0.68, -0.17) + Axis 1: (-0.94, -0.30, 0.16) + Axis 2: (-0.24, 0.92, 0.30) + Axis 3: (-0.24, 0.24, -0.94) Rotation applied: x=-53.1°, y=-17.6°, z=-148.3°. diff --git a/900K/text/rot_364.txt b/900K/text/rot_364.txt index f4e54c46fec9eb60f19898d94ea80caeeab1d236..95aaee1ee2f373af5387e036888b3bc12ac46c08 100644 --- a/900K/text/rot_364.txt +++ b/900K/text/rot_364.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (70.92, 55.89, 8.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (39.86, 27.00, 0.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.42, 0.84) - Axis 2: (0.91, -0.06, 0.40) - Axis 3: (-0.22, -0.91, 0.36) + Axis 1: (-0.20, 0.85, -0.49) + Axis 2: (-0.75, -0.46, -0.48) + Axis 3: (0.63, -0.27, -0.73) Rotation applied: x=105.0°, y=32.6°, z=85.4°. diff --git a/900K/text/rot_365.txt b/900K/text/rot_365.txt index ccd019cdbd59e049daa01f56b7c026f85bfdb53b..a6b875789a9ee19dd3f6bc9263122a25750b3c8f 100644 --- a/900K/text/rot_365.txt +++ b/900K/text/rot_365.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (58.31, -67.46, 16.67) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (34.96, -32.50, 6.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.60, 0.38) - Axis 2: (-0.38, 0.77, 0.52) - Axis 3: (-0.60, 0.22, -0.77) + Axis 1: (0.37, 0.12, 0.92) + Axis 2: (-0.33, 0.94, 0.01) + Axis 3: (0.87, 0.31, -0.39) Rotation applied: x=163.2°, y=-53.2°, z=1.8°. diff --git a/900K/text/rot_37.txt b/900K/text/rot_37.txt index 67577ef1b4336c2b8a7a1c606c3c81c0b4cda4c8..a4bef84d6504f0a2f95553f5323fb36e2595ac28 100644 --- a/900K/text/rot_37.txt +++ b/900K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-59.84, 55.44, 39.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-35.76, 25.42, 19.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.72, -0.16) - Axis 2: (-0.66, 0.68, -0.31) - Axis 3: (-0.33, 0.11, 0.94) + Axis 1: (-0.01, -0.19, 0.98) + Axis 2: (-0.47, 0.87, 0.17) + Axis 3: (0.88, 0.46, 0.10) Rotation applied: x=149.0°, y=-72.4°, z=-154.7°. diff --git a/900K/text/rot_38.txt b/900K/text/rot_38.txt index 1df14a8bb1caf67dfc386968b5a875d426b68e3d..1c4d86495d49c6d408f09ec1ec5e5713a8789562 100644 --- a/900K/text/rot_38.txt +++ b/900K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-58.70, -6.61, 68.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-31.93, -9.01, 34.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.97, -0.25) - Axis 2: (0.99, -0.05, -0.10) - Axis 3: (0.09, -0.25, 0.96) + Axis 1: (-0.51, 0.24, -0.83) + Axis 2: (0.79, -0.26, -0.56) + Axis 3: (0.35, 0.93, 0.05) Rotation applied: x=87.9°, y=-61.9°, z=-53.9°. diff --git a/900K/text/rot_39.txt b/900K/text/rot_39.txt index 6d69b63a6cc71dbc277cfb8f3092a496fa8ed716..ef655f61794ab90f010a21f7f07176b2eaed5daf 100644 --- a/900K/text/rot_39.txt +++ b/900K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (89.69, -4.69, -12.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (46.49, -6.86, -10.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.20, 0.71, 0.68) - Axis 2: (-0.75, 0.56, -0.36) - Axis 3: (0.63, 0.44, -0.64) + Axis 1: (-0.25, -0.64, 0.72) + Axis 2: (-0.96, 0.07, -0.27) + Axis 3: (-0.13, 0.76, 0.63) Rotation applied: x=106.8°, y=51.4°, z=45.7°. diff --git a/900K/text/rot_4.txt b/900K/text/rot_4.txt index 7c759fcc94e86d6598048e2928af9210dbe70ac3..a1b9484026445f24ce50d4031da1dca30c26c606 100644 --- a/900K/text/rot_4.txt +++ b/900K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-28.53, -46.51, -72.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-15.21, -19.60, -41.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.87, 0.50) - Axis 2: (0.88, 0.19, 0.43) - Axis 3: (-0.47, 0.46, 0.76) + Axis 1: (-0.80, 0.35, 0.49) + Axis 2: (0.58, 0.63, 0.51) + Axis 3: (0.14, -0.69, 0.71) Rotation applied: x=-177.9°, y=45.1°, z=-25.0°. diff --git a/900K/text/rot_40.txt b/900K/text/rot_40.txt index b0056d99b263456607f73dd29b6ebc5181526a6c..1aaab51242c470d3894bc9840e6e7cc222145e61 100644 --- a/900K/text/rot_40.txt +++ b/900K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-18.27, -85.27, -24.99) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-12.61, -45.72, -8.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.05, 0.83) - Axis 2: (-0.38, 0.90, -0.20) - Axis 3: (0.74, 0.43, 0.52) + Axis 1: (-0.82, 0.01, -0.57) + Axis 2: (-0.21, 0.92, 0.32) + Axis 3: (0.53, 0.38, -0.76) Rotation applied: x=-47.0°, y=26.3°, z=-164.7°. diff --git a/900K/text/rot_41.txt b/900K/text/rot_41.txt index bff33e8149562dfb4fc7c8c9b9c9c8bc5f90a822..e743fae276aa6ed4924f96e0acd69a871f86d844 100644 --- a/900K/text/rot_41.txt +++ b/900K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (22.85, 79.07, -38.15) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (12.97, 43.92, -14.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.31, 0.93) - Axis 2: (-0.46, 0.87, -0.19) - Axis 3: (0.86, 0.39, -0.33) + Axis 1: (-0.97, 0.03, 0.23) + Axis 2: (0.12, -0.79, 0.60) + Axis 3: (0.20, 0.61, 0.77) Rotation applied: x=-67.1°, y=9.2°, z=14.1°. diff --git a/900K/text/rot_42.txt b/900K/text/rot_42.txt index 8116d2117a88d474f3072920505244c0311122bc..bb0558213c9f56321ecdd0176a8d3ea123202975 100644 --- a/900K/text/rot_42.txt +++ b/900K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (83.10, -27.03, -24.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (43.39, -11.08, -17.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.62, 0.78) - Axis 2: (-0.38, 0.70, 0.60) - Axis 3: (0.92, 0.35, 0.16) + Axis 1: (-0.67, -0.61, -0.42) + Axis 2: (-0.73, 0.66, 0.19) + Axis 3: (-0.16, -0.43, 0.89) Rotation applied: x=162.0°, y=-10.5°, z=35.2°. diff --git a/900K/text/rot_43.txt b/900K/text/rot_43.txt index 7133560e0f62b47d8263c5e435dd74146249cbec..947e92d0f8a34cc8fe2b065ff136964f1cae21a5 100644 --- a/900K/text/rot_43.txt +++ b/900K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-62.81, 56.59, 32.89) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-30.31, 29.95, 22.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.04, -0.83) - Axis 2: (-0.82, -0.09, 0.56) - Axis 3: (0.09, -1.00, -0.02) + Axis 1: (-0.26, -0.94, 0.23) + Axis 2: (-0.93, 0.31, 0.21) + Axis 3: (0.27, 0.16, 0.95) Rotation applied: x=-18.9°, y=-0.6°, z=81.5°. diff --git a/900K/text/rot_44.txt b/900K/text/rot_44.txt index 58f9c005b9de28a0df13417bb3483dffec043680..66b4fad8528a770d83d4cb189d64c3cd56b75312 100644 --- a/900K/text/rot_44.txt +++ b/900K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (60.08, 0.84, 67.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (31.24, 6.21, 36.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, 0.99, 0.05) - Axis 2: (0.98, 0.16, 0.09) - Axis 3: (-0.08, -0.06, 1.00) + Axis 1: (-0.49, -0.14, 0.86) + Axis 2: (0.86, -0.21, 0.46) + Axis 3: (-0.12, -0.97, -0.22) Rotation applied: x=52.2°, y=-72.6°, z=173.3°. diff --git a/900K/text/rot_45.txt b/900K/text/rot_45.txt index 3b6fcdb93a5d01daa086648d75061f029ef993ff..e4afe5649018423c517c7395fea181468b97a7d9 100644 --- a/900K/text/rot_45.txt +++ b/900K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (8.45, 74.66, 50.84) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (5.63, 36.05, 31.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.27, -0.62, 0.74) - Axis 2: (-0.59, 0.51, 0.63) - Axis 3: (0.77, 0.60, 0.23) + Axis 1: (-0.94, -0.33, 0.08) + Axis 2: (-0.28, 0.88, 0.38) + Axis 3: (0.20, -0.34, 0.92) Rotation applied: x=-10.0°, y=-10.7°, z=24.1°. diff --git a/900K/text/rot_46.txt b/900K/text/rot_46.txt index a5aca717d92f048013d68e09ac36365c4b65d9f5..008ef52186bacd2e6e18cc9758062054d22e3719 100644 --- a/900K/text/rot_46.txt +++ b/900K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-32.02, -84.66, 6.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-21.62, -42.61, 5.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.41, 0.39) - Axis 2: (-0.02, -0.71, 0.70) - Axis 3: (0.56, 0.57, 0.59) + Axis 1: (0.49, 0.22, 0.84) + Axis 2: (-0.03, 0.97, -0.23) + Axis 3: (0.87, -0.09, -0.48) Rotation applied: x=-2.7°, y=42.1°, z=-151.1°. diff --git a/900K/text/rot_47.txt b/900K/text/rot_47.txt index 64f817a97cf04fd236224c6bc3d1518c1874a0c0..d9f801fd24ae7d69bae828c35db185de3974d47b 100644 --- a/900K/text/rot_47.txt +++ b/900K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (76.26, 14.70, 46.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (39.33, 13.45, 24.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.97, -0.04) - Axis 2: (0.95, 0.22, -0.22) - Axis 3: (0.21, 0.10, 0.97) + Axis 1: (-0.22, -0.02, 0.98) + Axis 2: (0.97, -0.09, 0.22) + Axis 3: (-0.09, -1.00, -0.04) Rotation applied: x=134.0°, y=-80.0°, z=97.3°. diff --git a/900K/text/rot_48.txt b/900K/text/rot_48.txt index f62cd0b40a054b1b2a657d55634de160534c5701..dc697430ed5809da77cb8ed676f0fdf719cbc7b1 100644 --- a/900K/text/rot_48.txt +++ b/900K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-12.67, -53.84, 71.91) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-7.14, -23.71, 41.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, 0.84, 0.52) - Axis 2: (-0.57, 0.36, -0.74) - Axis 3: (0.81, 0.40, -0.43) + Axis 1: (-0.97, -0.22, 0.07) + Axis 2: (-0.21, 0.75, -0.63) + Axis 3: (-0.09, 0.63, 0.78) Rotation applied: x=6.6°, y=-19.6°, z=-167.2°. diff --git a/900K/text/rot_49.txt b/900K/text/rot_49.txt index def6a7ae507f7371328133ddb9fc417e6d149fc3..6912b6e5413f81a0add9f9a6448140f7e87c30c1 100644 --- a/900K/text/rot_49.txt +++ b/900K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-17.21, -32.70, 82.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-9.84, -11.84, 45.61) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.19, 0.95, 0.26) - Axis 2: (-0.52, 0.13, -0.84) - Axis 3: (0.83, 0.30, -0.47) + Axis 1: (-0.97, -0.22, 0.06) + Axis 2: (0.17, -0.54, 0.82) + Axis 3: (-0.15, 0.81, 0.57) Rotation applied: x=23.8°, y=-18.5°, z=-171.5°. diff --git a/900K/text/rot_5.txt b/900K/text/rot_5.txt index c6a983000e326dc6dab4ecf10eebf8969b74f7ea..29e26fbd19239a48a0d11b5b5f394b2fedefd8a8 100644 --- a/900K/text/rot_5.txt +++ b/900K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-5.20, 87.18, 24.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-2.35, 44.39, 18.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.14, -0.32, 0.94) - Axis 2: (-0.72, 0.61, 0.32) - Axis 3: (0.68, 0.72, 0.15) + Axis 1: (-0.92, -0.39, 0.02) + Axis 2: (-0.39, 0.92, 0.02) + Axis 3: (0.02, -0.01, 1.00) Rotation applied: x=-32.0°, y=-11.4°, z=32.9°. diff --git a/900K/text/rot_50.txt b/900K/text/rot_50.txt index ff430ab7bdec71d125132bdc1cadb3ae6f2882f1..df007fcaabbdf82501350f0a0b3084086f840545 100644 --- a/900K/text/rot_50.txt +++ b/900K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (45.95, 57.40, 53.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (29.12, 27.43, 26.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.48, 0.30) - Axis 2: (0.34, -0.01, 0.94) - Axis 3: (0.46, 0.88, -0.16) + Axis 1: (-0.26, -0.80, 0.54) + Axis 2: (0.20, 0.51, 0.84) + Axis 3: (0.95, -0.32, -0.03) Rotation applied: x=53.4°, y=22.5°, z=58.7°. diff --git a/900K/text/rot_51.txt b/900K/text/rot_51.txt index d849b2f112b60d8be6ef8cb8657d08bc38cf0c39..2881d7413940bb432205fe8d900f54856b9d9f15 100644 --- a/900K/text/rot_51.txt +++ b/900K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-37.00, -36.87, -74.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-14.22, -20.20, -41.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.17, 0.30) - Axis 2: (0.24, -0.32, 0.92) - Axis 3: (0.25, 0.93, 0.26) + Axis 1: (-0.14, -0.98, 0.17) + Axis 2: (0.62, 0.05, 0.79) + Axis 3: (0.78, -0.21, -0.60) Rotation applied: x=-159.6°, y=5.9°, z=-94.4°. diff --git a/900K/text/rot_52.txt b/900K/text/rot_52.txt index 202e40f0ef67b4f4ab627a3912f6a5cd974e680a..f2813ed51082c55b451a0529ab18b6f36a6f01a6 100644 --- a/900K/text/rot_52.txt +++ b/900K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (13.63, 80.31, -39.93) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (12.57, 40.71, -22.42) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.36, 0.27) - Axis 2: (0.43, 0.87, 0.26) - Axis 3: (0.14, -0.35, 0.93) + Axis 1: (0.32, 0.06, 0.95) + Axis 2: (0.01, 1.00, -0.06) + Axis 3: (0.95, -0.03, -0.32) Rotation applied: x=104.1°, y=81.0°, z=134.0°. diff --git a/900K/text/rot_53.txt b/900K/text/rot_53.txt index 7072b52d26587967aee295ef3465236fe1c1c8fd..6fb80b6266f547f7a5e670894f90983be20c9223 100644 --- a/900K/text/rot_53.txt +++ b/900K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-22.04, 87.00, 13.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-17.06, 44.28, 8.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.34, 0.26) - Axis 2: (-0.42, 0.72, -0.54) - Axis 3: (0.00, 0.60, 0.80) + Axis 1: (-0.20, -0.24, -0.95) + Axis 2: (0.06, -0.97, 0.23) + Axis 3: (0.98, 0.01, -0.21) Rotation applied: x=-121.4°, y=-66.7°, z=93.7°. diff --git a/900K/text/rot_54.txt b/900K/text/rot_54.txt index b23588c5c7742c12adb6b68319a5af80d25d0b32..cfc3af8a870500c9728ed945dcdc259bd4552207 100644 --- a/900K/text/rot_54.txt +++ b/900K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-4.81, 90.53, -3.40) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-0.08, 48.02, 3.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, -0.01, 0.87) - Axis 2: (-0.62, 0.70, 0.35) - Axis 3: (0.61, 0.71, -0.34) + Axis 1: (-0.81, -0.34, 0.47) + Axis 2: (-0.45, 0.89, -0.12) + Axis 3: (0.37, 0.31, 0.88) Rotation applied: x=-35.7°, y=16.7°, z=35.1°. diff --git a/900K/text/rot_55.txt b/900K/text/rot_55.txt index bcf60f8ac568740429575997bf1a6cd9d7332de1..d80fee197828ab1fa96009b5fe83041d72a81b02 100644 --- a/900K/text/rot_55.txt +++ b/900K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-53.63, -65.96, 31.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-29.65, -36.22, 11.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.15, 0.25, 0.96) - Axis 2: (-0.98, -0.11, 0.18) - Axis 3: (-0.15, 0.96, -0.23) + Axis 1: (-0.55, 0.82, -0.14) + Axis 2: (0.73, 0.40, -0.56) + Axis 3: (0.41, 0.41, 0.82) Rotation applied: x=114.6°, y=-3.5°, z=-71.2°. diff --git a/900K/text/rot_56.txt b/900K/text/rot_56.txt index 8273e7ce8cb7885796e5eace2e671a94d430a750..ed62702c525898ce164d83c0b6cca94a70806524 100644 --- a/900K/text/rot_56.txt +++ b/900K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-90.13, -9.87, -3.01) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-47.64, -5.49, 4.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.03, 1.00) - Axis 2: (0.64, 0.77, -0.04) - Axis 3: (0.77, -0.64, -0.01) + Axis 1: (-0.42, 0.91, -0.02) + Axis 2: (0.86, 0.41, 0.30) + Axis 3: (-0.28, -0.10, 0.96) Rotation applied: x=-50.2°, y=-7.2°, z=128.0°. diff --git a/900K/text/rot_57.txt b/900K/text/rot_57.txt index 96e7a109096161750e758103554e77785c03cc33..4ddeb63c867a7caced885567c1e6087015d0f345 100644 --- a/900K/text/rot_57.txt +++ b/900K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-42.18, -77.76, 20.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-24.69, -38.44, 15.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.51, 0.73) - Axis 2: (-0.16, 0.76, -0.63) - Axis 3: (0.88, 0.40, 0.26) + Axis 1: (-0.86, -0.04, -0.51) + Axis 2: (-0.07, -0.98, 0.19) + Axis 3: (-0.51, 0.20, 0.84) Rotation applied: x=-16.8°, y=16.6°, z=-170.0°. diff --git a/900K/text/rot_58.txt b/900K/text/rot_58.txt index ccad5ece3e6278e7b14d80a7a3e00dc1626e8fea..1b4f05926288b6a00b84553d732ed361c8174d8c 100644 --- a/900K/text/rot_58.txt +++ b/900K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (42.10, -77.35, -21.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (26.93, -38.94, -8.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, -0.34, -0.55) - Axis 2: (-0.64, 0.29, 0.71) - Axis 3: (0.08, -0.89, 0.44) + Axis 1: (0.21, 0.68, -0.70) + Axis 2: (0.32, -0.72, -0.61) + Axis 3: (0.92, 0.10, 0.38) Rotation applied: x=-104.6°, y=-40.0°, z=-86.7°. diff --git a/900K/text/rot_59.txt b/900K/text/rot_59.txt index 720eacf243a099b9e61ad0e383654e1a91a18aa4..7a9b6ff4ea27db78e302d280119c66e61aac0b6f 100644 --- a/900K/text/rot_59.txt +++ b/900K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (0.56, 46.90, 77.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-4.99, 22.72, 42.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.43, 0.19) - Axis 2: (-0.36, 0.88, 0.31) - Axis 3: (-0.30, 0.20, -0.93) + Axis 1: (-0.44, 0.56, -0.70) + Axis 2: (-0.10, -0.81, -0.58) + Axis 3: (0.89, 0.18, -0.41) Rotation applied: x=28.3°, y=-59.9°, z=-59.7°. diff --git a/900K/text/rot_6.txt b/900K/text/rot_6.txt index b890987f2c054784f6582a758300fdff387029a8..ace8ede0a322807602f62df05524c18cec2d8c5a 100644 --- a/900K/text/rot_6.txt +++ b/900K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (45.77, -76.65, -16.11) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (22.50, -42.43, -3.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, -0.32, 0.87) - Axis 2: (0.90, -0.36, 0.24) - Axis 3: (-0.24, -0.87, -0.42) + Axis 1: (-0.60, -0.63, -0.50) + Axis 2: (-0.79, 0.55, 0.25) + Axis 3: (-0.12, -0.55, 0.83) Rotation applied: x=-43.3°, y=20.5°, z=-119.5°. diff --git a/900K/text/rot_60.txt b/900K/text/rot_60.txt index b2e1b3a70317c9c6dc7a45f7c629ccc423f78cba..48e979601fb11a18acb26c36a2feea524ec643c8 100644 --- a/900K/text/rot_60.txt +++ b/900K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-14.15, 23.87, -86.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-5.09, 17.75, -44.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.85, -0.22) - Axis 2: (0.69, -0.52, 0.50) - Axis 3: (0.54, -0.08, -0.84) + Axis 1: (-0.78, 0.31, 0.55) + Axis 2: (0.53, -0.13, 0.84) + Axis 3: (-0.33, -0.94, 0.06) Rotation applied: x=-116.9°, y=43.2°, z=-6.1°. diff --git a/900K/text/rot_61.txt b/900K/text/rot_61.txt index 8687bb3bb35e1fb307065a059ef54246d4afa107..79b023dbb88c0560f364c7f80cabb807d7490903 100644 --- a/900K/text/rot_61.txt +++ b/900K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (46.06, -18.30, -75.98) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (27.68, -13.27, -37.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.66, -0.55) - Axis 2: (0.85, 0.31, -0.41) - Axis 3: (0.10, 0.68, 0.73) + Axis 1: (0.47, 0.74, 0.48) + Axis 2: (0.52, 0.21, -0.83) + Axis 3: (0.72, -0.64, 0.28) Rotation applied: x=-94.2°, y=33.4°, z=-104.5°. diff --git a/900K/text/rot_62.txt b/900K/text/rot_62.txt index 23945c09fbe5005b60c721de80132bf29ea1bfc0..8fa6e3296996bbfeadad78f1b927a975e487de37 100644 --- a/900K/text/rot_62.txt +++ b/900K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (48.60, 63.89, 42.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (28.88, 34.29, 17.54) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, -0.11, 0.87) - Axis 2: (-0.87, -0.03, -0.49) - Axis 3: (-0.08, 0.99, 0.08) + Axis 1: (-0.46, 0.88, -0.13) + Axis 2: (-0.55, -0.39, -0.74) + Axis 3: (0.70, 0.27, -0.66) Rotation applied: x=97.3°, y=7.6°, z=101.3°. diff --git a/900K/text/rot_63.txt b/900K/text/rot_63.txt index 20dc4efe8b94b81173430ebfb1125b6863a52911..4ff3526a569c122ce232b286a3d3ff2e8dfb77d5 100644 --- a/900K/text/rot_63.txt +++ b/900K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-6.18, 68.17, -59.54) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (0.78, 38.84, -28.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.75, 0.42, 0.51) - Axis 2: (0.47, -0.88, 0.04) - Axis 3: (0.46, 0.21, -0.86) + Axis 1: (-0.61, 0.19, 0.77) + Axis 2: (0.47, -0.70, 0.55) + Axis 3: (0.64, 0.69, 0.34) Rotation applied: x=-71.7°, y=49.7°, z=7.3°. diff --git a/900K/text/rot_64.txt b/900K/text/rot_64.txt index 9a61e3a43b6d47dfe187db5f74b17ecac07ad26c..6943a332775be809f5cbb0f89414b868b387c26e 100644 --- a/900K/text/rot_64.txt +++ b/900K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-2.32, -29.47, 85.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (1.69, -20.28, 43.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.56, -0.76, -0.32) - Axis 2: (-0.57, -0.64, 0.53) - Axis 3: (0.60, 0.12, 0.79) + Axis 1: (-0.78, -0.39, -0.49) + Axis 2: (0.43, 0.24, -0.87) + Axis 3: (-0.46, 0.89, 0.02) Rotation applied: x=68.0°, y=-38.2°, z=10.6°. diff --git a/900K/text/rot_65.txt b/900K/text/rot_65.txt index 6843c0a7d9d882ebf799e8791f7227e5e62a4d29..bdc00ff4b531272c5776471fc4727b25a9f82e94 100644 --- a/900K/text/rot_65.txt +++ b/900K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (38.61, 28.30, -77.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (24.52, 17.50, -37.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.37, -0.58) - Axis 2: (0.00, -0.84, 0.54) - Axis 3: (-0.68, 0.39, 0.62) + Axis 1: (-0.61, 0.72, 0.33) + Axis 2: (0.03, 0.44, -0.90) + Axis 3: (0.79, 0.54, 0.29) Rotation applied: x=-98.2°, y=24.5°, z=-33.6°. diff --git a/900K/text/rot_66.txt b/900K/text/rot_66.txt index dec79f4d0540580648710d0e1f02be70d8db6883..f09dfe91a0403360e21f084cc3183c17d31ebcc3 100644 --- a/900K/text/rot_66.txt +++ b/900K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (2.04, 81.57, -39.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (0.95, 40.45, -26.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.49, 0.87) - Axis 2: (0.70, 0.58, -0.41) - Axis 3: (0.70, -0.65, 0.29) + Axis 1: (-0.94, 0.34, -0.08) + Axis 2: (0.35, 0.92, -0.18) + Axis 3: (-0.01, 0.19, 0.98) Rotation applied: x=156.3°, y=18.1°, z=152.0°. diff --git a/900K/text/rot_67.txt b/900K/text/rot_67.txt index 5e09fa2c344db533449797d526500c054020e3ee..29903845fd9206f26ad5ea0d6c3b69b8addde2fb 100644 --- a/900K/text/rot_67.txt +++ b/900K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (56.87, 42.96, -56.12) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (32.28, 17.56, -31.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.91, 0.27) - Axis 2: (0.95, 0.31, 0.04) - Axis 3: (0.05, -0.27, 0.96) + Axis 1: (-0.46, 0.12, -0.88) + Axis 2: (0.69, 0.68, -0.26) + Axis 3: (-0.57, 0.72, 0.39) Rotation applied: x=173.7°, y=77.4°, z=157.0°. diff --git a/900K/text/rot_68.txt b/900K/text/rot_68.txt index de33af74e655c87383cb48b95dace48886d4cfcf..63061705dea92b43209652f46ccc4ee4cfd92875 100644 --- a/900K/text/rot_68.txt +++ b/900K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (65.55, -61.04, -14.38) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (34.67, -33.34, -1.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.21, 0.98) - Axis 2: (-1.00, 0.01, -0.07) - Axis 3: (-0.00, 0.98, 0.21) + Axis 1: (-0.43, -0.87, -0.23) + Axis 2: (-0.88, 0.34, 0.35) + Axis 3: (0.23, -0.35, 0.91) Rotation applied: x=-51.0°, y=5.3°, z=-102.1°. diff --git a/900K/text/rot_69.txt b/900K/text/rot_69.txt index 2f6df80392595981e736744527f5cd63ff7f7dce..25df5dbbdf0dbd03a092311999ebd069fc8a150d 100644 --- a/900K/text/rot_69.txt +++ b/900K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (5.60, -79.49, -43.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (6.71, -43.77, -18.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.29, -0.75) - Axis 2: (-0.63, 0.42, 0.66) - Axis 3: (-0.51, -0.86, 0.06) + Axis 1: (-0.73, -0.59, 0.33) + Axis 2: (-0.14, 0.60, 0.78) + Axis 3: (-0.67, 0.53, -0.52) Rotation applied: x=-93.7°, y=-16.9°, z=-124.6°. diff --git a/900K/text/rot_7.txt b/900K/text/rot_7.txt index 4a7fe2b7e4b54a344c2f7bc6c13b3dee24a83f68..b7375b5166623ba0750e75879e1423d6d3a1fc0a 100644 --- a/900K/text/rot_7.txt +++ b/900K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-43.59, 52.52, -59.75) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-25.95, 30.11, -27.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.43, 0.43, 0.79) - Axis 2: (0.88, 0.03, 0.47) - Axis 3: (-0.18, -0.90, 0.39) + Axis 1: (-0.55, -0.82, 0.16) + Axis 2: (0.54, -0.20, 0.82) + Axis 3: (-0.64, 0.54, 0.55) Rotation applied: x=-85.7°, y=10.5°, z=72.2°. diff --git a/900K/text/rot_70.txt b/900K/text/rot_70.txt index 62be269423805b6f9b77c78f044684e078e0fc35..ab392d7628141451e09ce6963146cda33d242d22 100644 --- a/900K/text/rot_70.txt +++ b/900K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (43.83, -57.01, 55.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (19.74, -34.38, 27.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.56, 0.72, 0.40) - Axis 2: (0.16, 0.38, -0.91) - Axis 3: (0.81, -0.58, -0.10) + Axis 1: (-0.81, 0.35, 0.48) + Axis 2: (0.38, -0.32, 0.87) + Axis 3: (0.45, 0.88, 0.13) Rotation applied: x=60.2°, y=19.5°, z=-37.6°. diff --git a/900K/text/rot_71.txt b/900K/text/rot_71.txt index 9da0aaab07ae2f63b1e8c84a58e60ee9548888cc..3df3a2283df0429d0372bdbcfef53ae88d21f873 100644 --- a/900K/text/rot_71.txt +++ b/900K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-56.82, 54.81, -44.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-25.46, 31.18, -26.41) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.31, 0.51) - Axis 2: (-0.30, 0.95, 0.09) - Axis 3: (-0.51, -0.08, -0.85) + Axis 1: (0.34, 0.49, 0.80) + Axis 2: (-0.73, 0.67, -0.10) + Axis 3: (0.59, 0.56, -0.59) Rotation applied: x=139.5°, y=66.1°, z=-145.1°. diff --git a/900K/text/rot_72.txt b/900K/text/rot_72.txt index 1c018cb0f3930fc91aec5dbbb0c4926a00e5c3a4..74458cb1fdd8f5a4cd48df606e42905d301c18af 100644 --- a/900K/text/rot_72.txt +++ b/900K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (81.99, -19.64, 33.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (45.14, -11.36, 12.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.09, 0.95) - Axis 2: (-0.50, 0.83, -0.24) - Axis 3: (0.82, 0.54, 0.20) + Axis 1: (-0.52, -0.85, -0.09) + Axis 2: (0.66, -0.46, 0.60) + Axis 3: (0.55, -0.25, -0.80) Rotation applied: x=111.7°, y=-1.3°, z=43.2°. diff --git a/900K/text/rot_73.txt b/900K/text/rot_73.txt index cafbf84964c5ca78c513b6f98c9f5fea4661744e..a346883873d9b81933c37790db2ab27fbee33a21 100644 --- a/900K/text/rot_73.txt +++ b/900K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-77.90, -33.64, -32.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-43.63, -16.52, -11.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.29, 0.86) - Axis 2: (0.49, 0.87, -0.07) - Axis 3: (0.77, -0.39, 0.50) + Axis 1: (-0.48, 0.73, -0.49) + Axis 2: (-0.59, -0.68, -0.43) + Axis 3: (0.65, -0.08, -0.76) Rotation applied: x=-54.8°, y=22.7°, z=139.6°. diff --git a/900K/text/rot_74.txt b/900K/text/rot_74.txt index 3a6c9ce6208e2a1f81fd885c0b053f113d9d3fcd..00f5ee39d0329b23ed80cb71143f56eafe638145 100644 --- a/900K/text/rot_74.txt +++ b/900K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (33.16, -59.79, 59.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (19.84, -27.17, 34.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.33, 0.79, 0.51) - Axis 2: (0.88, -0.46, 0.15) - Axis 3: (0.35, 0.40, -0.84) + Axis 1: (-0.70, -0.18, 0.69) + Axis 2: (0.50, -0.81, 0.29) + Axis 3: (0.51, 0.55, 0.66) Rotation applied: x=-14.7°, y=-58.9°, z=-157.5°. diff --git a/900K/text/rot_75.txt b/900K/text/rot_75.txt index 4c65dfecd86a7b3ceb61bdd8162cff069435d603..39766852ccb73bdeef1be999bf839507f7514725 100644 --- a/900K/text/rot_75.txt +++ b/900K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (64.99, -43.34, -46.12) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (36.32, -24.98, -19.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.39, -0.88) - Axis 2: (0.96, 0.17, -0.22) - Axis 3: (-0.06, 0.90, 0.42) + Axis 1: (0.36, 0.88, 0.30) + Axis 2: (-0.76, 0.09, 0.65) + Axis 3: (-0.55, 0.46, -0.70) Rotation applied: x=-70.7°, y=14.8°, z=-95.9°. diff --git a/900K/text/rot_76.txt b/900K/text/rot_76.txt index cf3edd33f80bfffbaeb6cb942088a848261b2909..629fbc4f36afba5edd1afad22831a48fd18ccf05 100644 --- a/900K/text/rot_76.txt +++ b/900K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-85.81, 22.60, -18.83) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-46.70, 10.83, -4.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, -0.13, 0.97) - Axis 2: (0.84, 0.49, 0.22) - Axis 3: (-0.51, 0.86, 0.02) + Axis 1: (-0.10, 0.99, 0.11) + Axis 2: (0.86, 0.03, 0.50) + Axis 3: (0.50, 0.14, -0.86) Rotation applied: x=-65.1°, y=-11.2°, z=110.8°. diff --git a/900K/text/rot_77.txt b/900K/text/rot_77.txt index 0a277d8df7fe989fcb3fe6aae21de6836e66f4e2..5edb263ecc84c102197331f9d511b9f7637fe667 100644 --- a/900K/text/rot_77.txt +++ b/900K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (37.39, -40.65, 71.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (19.98, -26.38, 34.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, 0.81, 0.58) - Axis 2: (0.33, 0.58, -0.75) - Axis 3: (0.94, -0.13, 0.31) + Axis 1: (-0.99, -0.14, 0.03) + Axis 2: (0.07, -0.27, 0.96) + Axis 3: (-0.13, 0.95, 0.28) Rotation applied: x=74.3°, y=-4.4°, z=-6.3°. diff --git a/900K/text/rot_78.txt b/900K/text/rot_78.txt index 860b8af528894b484bf9b29349c2fb324f23f888..952439d83dde04522e4c99c444bd803c25578573 100644 --- a/900K/text/rot_78.txt +++ b/900K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (46.73, -2.50, -77.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (28.12, 2.85, -38.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.61, 0.67, 0.42) - Axis 2: (0.01, 0.53, -0.85) - Axis 3: (0.79, -0.52, -0.32) + Axis 1: (-0.70, 0.71, -0.08) + Axis 2: (-0.12, -0.02, 0.99) + Axis 3: (0.70, 0.71, 0.10) Rotation applied: x=-116.6°, y=4.6°, z=-32.0°. diff --git a/900K/text/rot_79.txt b/900K/text/rot_79.txt index 5f8403daa43601a2f97c4edd6fdedf94cc5bb5de..82c17a845c084387da5e7ddf88ec8444d81ba4c5 100644 --- a/900K/text/rot_79.txt +++ b/900K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (88.24, -5.99, 20.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (45.39, -7.65, 14.11) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.81, 0.53) - Axis 2: (0.59, 0.31, 0.75) - Axis 3: (0.77, -0.49, -0.40) + Axis 1: (-0.45, 0.57, 0.69) + Axis 2: (0.89, 0.34, 0.30) + Axis 3: (0.06, -0.75, 0.66) Rotation applied: x=-5.1°, y=28.3°, z=-47.3°. diff --git a/900K/text/rot_8.txt b/900K/text/rot_8.txt index ea77827feedbdbd99e8f1ff16c8b1e9da72c402a..05638162db2414c97bd1942976a5004ae9393fd0 100644 --- a/900K/text/rot_8.txt +++ b/900K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-19.57, -80.95, 35.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.64, -45.17, 15.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.37, 0.62) - Axis 2: (0.61, 0.76, 0.23) - Axis 3: (0.38, -0.53, 0.75) + Axis 1: (-0.60, 0.15, -0.79) + Axis 2: (0.59, 0.74, -0.31) + Axis 3: (-0.54, 0.65, 0.53) Rotation applied: x=133.2°, y=-44.4°, z=-35.1°. diff --git a/900K/text/rot_80.txt b/900K/text/rot_80.txt index 718207d00c43c338df1bc348420c9394da6a0587..bb438e08e7821a74b673daa4a3938a8233a68dc0 100644 --- a/900K/text/rot_80.txt +++ b/900K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-10.49, 52.12, -73.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.02, 32.13, -35.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.77, 0.63) - Axis 2: (0.77, -0.40, 0.49) - Axis 3: (0.63, 0.49, -0.60) + Axis 1: (-0.91, -0.27, 0.33) + Axis 2: (-0.40, 0.28, -0.87) + Axis 3: (-0.14, 0.92, 0.36) Rotation applied: x=-93.9°, y=23.4°, z=32.8°. diff --git a/900K/text/rot_81.txt b/900K/text/rot_81.txt index 0771d03862089357c23c416c1bcfe484a8f7c497..f1be558a4efcf4c3d4fb1cd4a376a1fc20878d07 100644 --- a/900K/text/rot_81.txt +++ b/900K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (0.89, 90.19, 9.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-5.28, 47.64, 4.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.05, -0.05) - Axis 2: (0.01, -0.79, 0.62) - Axis 3: (-0.07, 0.61, 0.79) + Axis 1: (-0.05, 0.21, 0.98) + Axis 2: (0.30, 0.94, -0.19) + Axis 3: (0.95, -0.28, 0.11) Rotation applied: x=-163.5°, y=-61.9°, z=114.8°. diff --git a/900K/text/rot_82.txt b/900K/text/rot_82.txt index 230f704773a2bf6b8d6863b72671c9ddb55bfd38..8285652281456e8dc09e572f4d908fef202fa3e9 100644 --- a/900K/text/rot_82.txt +++ b/900K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (11.57, -27.67, 85.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (1.29, -11.76, 46.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.45, 0.19) - Axis 2: (0.39, 0.39, 0.83) - Axis 3: (0.30, 0.80, -0.52) + Axis 1: (-0.42, -0.90, 0.10) + Axis 2: (0.50, -0.14, 0.86) + Axis 3: (0.76, -0.41, -0.51) Rotation applied: x=28.3°, y=-20.8°, z=-120.9°. diff --git a/900K/text/rot_83.txt b/900K/text/rot_83.txt index b8e83a3243e619336243c4c814c4938fc6c0b072..35cd64cb49825cf9b53b5e60d45a5ba9ec41f411 100644 --- a/900K/text/rot_83.txt +++ b/900K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (74.02, -13.40, -50.71) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (40.71, -11.25, -23.11) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.76, -0.62) - Axis 2: (0.96, 0.29, 0.04) - Axis 3: (0.21, -0.58, -0.78) + Axis 1: (0.23, 0.64, 0.73) + Axis 2: (-0.83, -0.26, 0.49) + Axis 3: (-0.51, 0.72, -0.47) Rotation applied: x=-62.6°, y=43.6°, z=-87.5°. diff --git a/900K/text/rot_84.txt b/900K/text/rot_84.txt index 189a1fddd7110bc1f29691833ee04f4b23a336be..f32e6287e3abb11cb77bb7bd29f9f14c823dd3a9 100644 --- a/900K/text/rot_84.txt +++ b/900K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (7.36, -26.56, -86.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-1.05, -16.99, -45.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.44, 0.13) - Axis 2: (-0.33, 0.81, 0.47) - Axis 3: (-0.31, 0.38, -0.87) + Axis 1: (0.42, -0.70, 0.58) + Axis 2: (-0.45, 0.40, 0.80) + Axis 3: (0.79, 0.60, 0.15) Rotation applied: x=-123.3°, y=47.1°, z=135.6°. diff --git a/900K/text/rot_85.txt b/900K/text/rot_85.txt index 03935d09f4af9e38e5cf2bfd029847b19e8f198d..fd081cfd7287ab6e323e3bcd2ea57649f247c0b6 100644 --- a/900K/text/rot_85.txt +++ b/900K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-56.31, -8.74, -70.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-25.89, -1.79, -40.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.72, -0.43, 0.54) - Axis 2: (-0.68, 0.58, -0.45) - Axis 3: (0.12, 0.70, 0.71) + Axis 1: (-0.18, 0.88, 0.44) + Axis 2: (0.87, -0.07, 0.49) + Axis 3: (0.46, 0.47, -0.75) Rotation applied: x=179.2°, y=41.7°, z=-81.2°. diff --git a/900K/text/rot_86.txt b/900K/text/rot_86.txt index 872bac806cdb175c5ecfa827b48183c95211e4e5..499350cd681c96e1c031c9239d6632f1bcd6b304 100644 --- a/900K/text/rot_86.txt +++ b/900K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-63.08, 57.90, -29.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-37.14, 26.24, -15.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.76, 0.09) - Axis 2: (0.40, -0.23, 0.89) - Axis 3: (0.65, -0.61, -0.45) + Axis 1: (-0.41, 0.46, 0.79) + Axis 2: (-0.39, 0.70, -0.61) + Axis 3: (0.82, 0.55, 0.11) Rotation applied: x=-142.0°, y=-39.1°, z=145.1°. diff --git a/900K/text/rot_87.txt b/900K/text/rot_87.txt index af8ebce7ba803c09fbcf073cc06c971c77884c91..83eccf66e523ec30d9492a5dba4a5e2235f5b2af 100644 --- a/900K/text/rot_87.txt +++ b/900K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-71.10, -42.23, -37.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-35.91, -27.17, -17.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, 0.80, -0.53) - Axis 2: (-0.15, -0.59, -0.80) - Axis 3: (0.95, 0.14, -0.28) + Axis 1: (-0.79, 0.13, 0.59) + Axis 2: (0.60, 0.29, 0.74) + Axis 3: (0.07, -0.95, 0.31) Rotation applied: x=-109.3°, y=-30.3°, z=-172.0°. diff --git a/900K/text/rot_88.txt b/900K/text/rot_88.txt index 67105ad2d5496b76844ab80e88e273a05b6b0a6b..69192b8b4b6f02791eafc73dc31c06096cfae92f 100644 --- a/900K/text/rot_88.txt +++ b/900K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (76.87, 42.06, -23.47) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (40.78, 24.58, -7.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.33, 0.94) - Axis 2: (0.25, 0.91, -0.33) - Axis 3: (0.97, -0.24, 0.06) + Axis 1: (-0.77, 0.62, -0.18) + Axis 2: (0.59, 0.57, -0.57) + Axis 3: (0.25, 0.54, 0.80) Rotation applied: x=-71.1°, y=-14.0°, z=-23.0°. diff --git a/900K/text/rot_89.txt b/900K/text/rot_89.txt index 9b79d93fd2281011b378dcfc1e9ecc61c75e4ef0..11211a447b7192e0d3211e4bc9f7571d60a38d00 100644 --- a/900K/text/rot_89.txt +++ b/900K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (25.62, 39.98, 77.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.27, 16.78, 41.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.68, -0.73, 0.08) - Axis 2: (-0.22, -0.10, 0.97) - Axis 3: (0.70, 0.67, 0.23) + Axis 1: (-0.72, -0.66, 0.21) + Axis 2: (-0.13, 0.42, 0.90) + Axis 3: (-0.68, 0.62, -0.39) Rotation applied: x=33.4°, y=-2.2°, z=35.7°. diff --git a/900K/text/rot_9.txt b/900K/text/rot_9.txt index 920125b93fa95af28e233eac5402365289ffb022..861162b63bf883496dbe6c6bf7967d61466f44db 100644 --- a/900K/text/rot_9.txt +++ b/900K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (32.31, 82.70, -18.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (21.58, 42.56, -6.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.26, -0.55) - Axis 2: (-0.02, 0.89, 0.45) - Axis 3: (0.61, 0.36, -0.71) + Axis 1: (-0.54, 0.05, 0.84) + Axis 2: (-0.03, 1.00, -0.09) + Axis 3: (0.84, 0.07, 0.54) Rotation applied: x=-28.1°, y=45.0°, z=11.3°. diff --git a/900K/text/rot_90.txt b/900K/text/rot_90.txt index 08bf205eef6385a60729c50633a519dc7c4e2d01..ecf47262e98a30b5506513f34725ed9c97d946da 100644 --- a/900K/text/rot_90.txt +++ b/900K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (67.15, -6.60, 60.63) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (33.26, 1.09, 34.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.75, 0.48) - Axis 2: (0.89, 0.44, 0.14) - Axis 3: (0.11, -0.49, 0.86) + Axis 1: (-0.28, -0.64, 0.71) + Axis 2: (-0.95, 0.07, -0.31) + Axis 3: (-0.15, 0.76, 0.63) Rotation applied: x=-12.5°, y=-60.6°, z=-105.7°. diff --git a/900K/text/rot_91.txt b/900K/text/rot_91.txt index 87d880667fd40fda8ba02c62f8e515ea0f2d41fb..91adb0c60a5ee989132218bcc331a688edbd7194 100644 --- a/900K/text/rot_91.txt +++ b/900K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-83.70, 4.18, 34.73) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-42.04, 0.55, 23.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.42, -0.22, 0.88) - Axis 2: (0.73, 0.65, -0.19) - Axis 3: (0.53, -0.72, -0.44) + Axis 1: (-0.17, 0.94, 0.30) + Axis 2: (0.98, 0.19, -0.05) + Axis 3: (0.10, -0.29, 0.95) Rotation applied: x=-34.0°, y=-30.0°, z=111.3°. diff --git a/900K/text/rot_92.txt b/900K/text/rot_92.txt index a456d907e78b1d20fd64f11274d346a9171b6300..636a87673f4d5a232ec99ab9f6d79f0220e1ce1d 100644 --- a/900K/text/rot_92.txt +++ b/900K/text/rot_92.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-78.53, 42.14, -16.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-44.16, 18.30, -5.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.66, 0.62) - Axis 2: (-0.76, -0.13, -0.64) - Axis 3: (-0.50, 0.74, 0.45) + Axis 1: (-0.12, 0.73, 0.67) + Axis 2: (-0.71, 0.41, -0.57) + Axis 3: (0.69, 0.55, -0.47) Rotation applied: x=-96.8°, y=-40.3°, z=120.4°. diff --git a/900K/text/rot_93.txt b/900K/text/rot_93.txt index 4205d0f2508cb0f0e2f3e265ba8a23dc004af37f..0c681a254351a9435cd621562b4dc2ebd31e7f37 100644 --- a/900K/text/rot_93.txt +++ b/900K/text/rot_93.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-47.42, 75.08, -18.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-29.91, 36.65, -8.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.54, 0.22) - Axis 2: (0.47, -0.37, 0.80) - Axis 3: (-0.35, 0.76, 0.56) + Axis 1: (-0.10, 0.53, 0.84) + Axis 2: (-0.27, 0.80, -0.53) + Axis 3: (0.96, 0.28, -0.06) Rotation applied: x=-131.4°, y=-47.0°, z=120.4°. diff --git a/900K/text/rot_94.txt b/900K/text/rot_94.txt index 30adacda9935a7fb293b881eeffcb18c31c240ce..a194315fe69ad4e39bb83a03d9959f7448308fe4 100644 --- a/900K/text/rot_94.txt +++ b/900K/text/rot_94.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-21.98, -49.66, -72.67) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-6.26, -25.38, -40.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.11, 0.28) - Axis 2: (-0.30, 0.19, -0.93) - Axis 3: (-0.05, 0.98, 0.21) + Axis 1: (-0.16, 0.96, -0.21) + Axis 2: (-0.55, -0.27, -0.79) + Axis 3: (0.82, 0.01, -0.58) Rotation applied: x=-158.7°, y=3.1°, z=-76.5°. diff --git a/900K/text/rot_95.txt b/900K/text/rot_95.txt index 85bd7875656aba611f23bd5b2b796de8681b9bac..d2acc57a01c1d63e2b22523694954fcbe90ae540 100644 --- a/900K/text/rot_95.txt +++ b/900K/text/rot_95.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-24.53, -68.51, 54.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-17.15, -32.83, 30.76) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.59, 0.29) - Axis 2: (0.17, -0.26, 0.95) - Axis 3: (0.64, 0.77, 0.10) + Axis 1: (-0.64, -0.59, -0.50) + Axis 2: (0.14, -0.72, 0.68) + Axis 3: (-0.76, 0.36, 0.54) Rotation applied: x=17.7°, y=14.4°, z=-140.5°. diff --git a/900K/text/rot_96.txt b/900K/text/rot_96.txt index 6754829fd46c742bd61ee241b4065710cdfc23fb..4bc98d82f1c0e24f4b20ce98fe51399b89935bce 100644 --- a/900K/text/rot_96.txt +++ b/900K/text/rot_96.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (29.15, -58.85, -62.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (17.23, -26.61, -36.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.80, 0.48) - Axis 2: (0.35, 0.36, 0.86) - Axis 3: (0.86, -0.48, -0.15) + Axis 1: (-0.93, 0.29, -0.24) + Axis 2: (0.07, 0.77, 0.63) + Axis 3: (0.37, 0.57, -0.73) Rotation applied: x=-171.5°, y=1.7°, z=-17.1°. diff --git a/900K/text/rot_97.txt b/900K/text/rot_97.txt index 42546c0b2b7719dd177425037074bcaee2a394dc..5ffd6a8557d89b9bb501e297c0aa1934217a20e1 100644 --- a/900K/text/rot_97.txt +++ b/900K/text/rot_97.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-59.69, 2.73, 68.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-29.48, 6.66, 37.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.93, 0.17) - Axis 2: (-0.02, 0.19, -0.98) - Axis 3: (0.94, -0.33, -0.09) + Axis 1: (-0.86, 0.36, -0.35) + Axis 2: (0.47, 0.34, -0.82) + Axis 3: (0.18, 0.87, 0.46) Rotation applied: x=26.9°, y=5.5°, z=151.7°. diff --git a/900K/text/rot_98.txt b/900K/text/rot_98.txt index f8eb9c07270deb2973ef9accc69746894a89e95f..fb795478a1d6fe9faf363109241f175b6759014c 100644 --- a/900K/text/rot_98.txt +++ b/900K/text/rot_98.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-16.63, -88.03, 14.27) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-4.33, -47.77, 4.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, 0.18, 0.55) - Axis 2: (-0.48, -0.73, -0.49) - Axis 3: (-0.31, 0.66, -0.68) + Axis 1: (0.48, -0.28, 0.83) + Axis 2: (0.56, 0.83, -0.04) + Axis 3: (0.68, -0.48, -0.56) Rotation applied: x=155.2°, y=-43.5°, z=-45.6°. diff --git a/900K/text/rot_99.txt b/900K/text/rot_99.txt index 1aa87cec086dc92d0c769225842a8ff592ad7847..7ee2fedd94ce7e16712caa2bc301b19c39aac366 100644 --- a/900K/text/rot_99.txt +++ b/900K/text/rot_99.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.1 Å in y, and 18.2 Å in z, enclosing a volume of 5887.9 ų. -Its center of mass is located at (-63.12, 55.59, 33.99) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.6 titanium atoms. -Approximately 72 atoms are located on the surface, with 223 forming the interior. -The convex-hull surface area is 1016.1 Ų, leading to a sphericity of 1.552. -Asphericity β = 1.792, acylindricity γ = 1.208; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.34 Å (mean 9.78 ± 3.56). -Coordination variance is 2.30. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 29.0°), spanning 39.9° to 177.6°. +The nanoparticle spans about 18.1 Å in x, 18.3 Å in y, and 17.8 Å in z, enclosing a volume of 5883.5 ų. +Its center of mass is located at (-35.52, 29.95, 12.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 71 atoms are located on the surface, with 216 forming the interior. +The convex-hull surface area is 970.1 Ų, leading to a sphericity of 1.625. +Asphericity β = 2.066, acylindricity γ = 1.011; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.08 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.39 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.6°), spanning 21.4° to 179.0°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.02, 0.92) - Axis 2: (-0.12, 0.99, 0.07) - Axis 3: (0.91, 0.14, -0.38) + Axis 1: (-0.77, -0.55, 0.32) + Axis 2: (-0.34, 0.78, 0.52) + Axis 3: (-0.54, 0.29, -0.79) Rotation applied: x=118.7°, y=-13.6°, z=-159.9°. diff --git a/950K/text/rot_0.txt b/950K/text/rot_0.txt index f1a32e032a5e3387b71b107484fc166794f137a2..7c4ae2bcd1bd1bdf36fe6e9d9ccff8e99b4557f1 100644 --- a/950K/text/rot_0.txt +++ b/950K/text/rot_0.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (47.02, 56.20, 53.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (25.37, 25.39, 32.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.78, 0.61) - Axis 2: (-0.20, 0.58, 0.79) - Axis 3: (0.97, 0.22, 0.09) + Axis 1: (-0.96, 0.03, 0.27) + Axis 2: (0.17, 0.84, 0.51) + Axis 3: (-0.21, 0.54, -0.82) Rotation applied: x=0°, y=0°, z=0°. diff --git a/950K/text/rot_1.txt b/950K/text/rot_1.txt index 058d5f0ddb7dbb9bc04447271807da705354b0f5..b6ba58a0fb97af72a5657a73f044875f430dc12c 100644 --- a/950K/text/rot_1.txt +++ b/950K/text/rot_1.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (49.38, -46.57, -60.19) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (22.34, -23.00, -35.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.35, -0.69) - Axis 2: (-0.04, -0.91, -0.42) - Axis 3: (0.77, 0.23, -0.59) + Axis 1: (-0.73, -0.59, 0.34) + Axis 2: (0.48, -0.80, -0.36) + Axis 3: (-0.49, 0.10, -0.87) Rotation applied: x=168.0°, y=35.0°, z=33.7°. diff --git a/950K/text/rot_10.txt b/950K/text/rot_10.txt index 7565ab87a5adfaa15b4c5a7f803fd00be3882e35..79bbaf26f93006956d8527c3169ca0bcae6b9a6a 100644 --- a/950K/text/rot_10.txt +++ b/950K/text/rot_10.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (55.09, 71.13, 11.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (27.49, 37.74, 11.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.25, -0.04, 0.97) - Axis 2: (-0.10, 0.99, 0.02) - Axis 3: (0.96, 0.10, 0.26) + Axis 1: (-0.92, 0.34, -0.21) + Axis 2: (0.38, 0.90, -0.20) + Axis 3: (-0.12, 0.26, 0.96) Rotation applied: x=-48.0°, y=-21.5°, z=-7.1°. diff --git a/950K/text/rot_100.txt b/950K/text/rot_100.txt index 568ad5e39139ced18a44402a8ffe453c41464e84..6cbe3e1412fb71a95aef47db5ac1bc169560097d 100644 --- a/950K/text/rot_100.txt +++ b/950K/text/rot_100.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-22.91, -24.82, 84.20) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-7.41, -10.35, 46.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.78, 0.54, 0.30) - Axis 2: (0.26, -0.73, 0.63) - Axis 3: (0.56, -0.41, -0.72) + Axis 1: (-0.64, 0.68, 0.37) + Axis 2: (-0.26, -0.64, 0.72) + Axis 3: (0.73, 0.36, 0.58) Rotation applied: x=20.9°, y=-37.2°, z=129.1°. diff --git a/950K/text/rot_101.txt b/950K/text/rot_101.txt index 44a15f653635335ccfa9a79c263ac182c01ad1c0..930344485166873c812530821ffd05560ff13eae 100644 --- a/950K/text/rot_101.txt +++ b/950K/text/rot_101.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-80.53, -7.27, -41.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-44.58, -6.46, -16.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, -0.39, 0.86) - Axis 2: (0.48, 0.71, 0.51) - Axis 3: (0.81, -0.58, 0.05) + Axis 1: (-0.52, 0.84, 0.16) + Axis 2: (-0.63, -0.25, -0.74) + Axis 3: (0.58, 0.48, -0.66) Rotation applied: x=-83.3°, y=-9.5°, z=137.6°. diff --git a/950K/text/rot_102.txt b/950K/text/rot_102.txt index 903422e45b7fd4357965e25177a0cefed71bbc4b..96d5e1e889cc1f61168ea81e6fb8eea47dbcc64e 100644 --- a/950K/text/rot_102.txt +++ b/950K/text/rot_102.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (41.82, -77.96, -20.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (27.08, -38.80, -8.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.42, -0.37) - Axis 2: (-0.52, 0.36, 0.77) - Axis 3: (0.20, -0.83, 0.52) + Axis 1: (-0.06, -0.61, 0.79) + Axis 2: (-0.26, 0.78, 0.58) + Axis 3: (0.96, 0.17, 0.20) Rotation applied: x=-119.0°, y=-44.8°, z=-74.6°. diff --git a/950K/text/rot_103.txt b/950K/text/rot_103.txt index d5c10a51c85ed7d984a774d9b8614f80c7973a8e..3b5ea64cfc7084cc5e5d7f0b0a730b94a72dc25f 100644 --- a/950K/text/rot_103.txt +++ b/950K/text/rot_103.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-55.32, 69.68, -17.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-24.67, 39.74, -11.41) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.45, 0.40) - Axis 2: (-0.25, 0.85, 0.46) - Axis 3: (-0.55, 0.27, -0.79) + Axis 1: (0.40, 0.13, 0.90) + Axis 2: (-0.69, 0.69, 0.21) + Axis 3: (0.60, 0.71, -0.37) Rotation applied: x=83.3°, y=66.0°, z=160.0°. diff --git a/950K/text/rot_104.txt b/950K/text/rot_104.txt index bcd2885e352669d833fb46736c5e622625c4eea2..23c89e859b77b5310bfd202d3ffc51375c1651b8 100644 --- a/950K/text/rot_104.txt +++ b/950K/text/rot_104.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (51.48, 34.32, 66.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (22.76, 17.39, 38.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.20, 0.61) - Axis 2: (0.11, 0.89, 0.43) - Axis 3: (-0.63, 0.40, -0.66) + Axis 1: (-0.54, 0.74, -0.40) + Axis 2: (0.60, 0.67, 0.43) + Axis 3: (0.59, -0.00, -0.81) Rotation applied: x=-6.0°, y=-39.1°, z=-50.1°. diff --git a/950K/text/rot_105.txt b/950K/text/rot_105.txt index 87ea21b820ddede4951a52b8d971b6d45c46c9de..7496687266ea02c30b3b56c0987b36499b90fa0c 100644 --- a/950K/text/rot_105.txt +++ b/950K/text/rot_105.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-53.31, 32.25, 65.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-23.90, 20.65, 36.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.74, 0.65, 0.19) - Axis 2: (-0.11, -0.16, 0.98) - Axis 3: (0.67, -0.74, -0.05) + Axis 1: (-0.57, 0.73, -0.38) + Axis 2: (-0.60, -0.06, 0.80) + Axis 3: (-0.56, -0.68, -0.47) Rotation applied: x=25.8°, y=7.4°, z=122.8°. diff --git a/950K/text/rot_106.txt b/950K/text/rot_106.txt index 633aa02a3b23253b922eafb754b444554e19cfb1..06314d9598389d40465f12b70800f2a883b50171 100644 --- a/950K/text/rot_106.txt +++ b/950K/text/rot_106.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (38.65, -81.53, -9.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (21.56, -41.75, -10.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.23, -0.29, 0.93) - Axis 2: (0.28, 0.89, 0.35) - Axis 3: (0.93, -0.34, 0.13) + Axis 1: (-0.96, -0.06, -0.28) + Axis 2: (0.05, -1.00, 0.05) + Axis 3: (-0.29, 0.04, 0.96) Rotation applied: x=146.2°, y=-4.6°, z=-6.7°. diff --git a/950K/text/rot_107.txt b/950K/text/rot_107.txt index 48291e547adfff1ca9404e3991f02c7b1b5d92b7..b4e5ca77f2351ca775fb1328469e3fdcb102df23 100644 --- a/950K/text/rot_107.txt +++ b/950K/text/rot_107.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-45.54, 34.75, 70.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-20.95, 14.98, 40.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.60, 0.55, -0.58) - Axis 2: (0.79, 0.28, -0.55) - Axis 3: (0.15, 0.79, 0.60) + Axis 1: (-0.46, -0.84, -0.29) + Axis 2: (-0.81, 0.26, 0.52) + Axis 3: (0.36, -0.48, 0.80) Rotation applied: x=-0.1°, y=-32.7°, z=63.4°. diff --git a/950K/text/rot_108.txt b/950K/text/rot_108.txt index 00ab79277311e9ef3e374c32e31ad826e058c279..b0cfa9fd8d21d64b2627d79fe7c699aa4b686c3b 100644 --- a/950K/text/rot_108.txt +++ b/950K/text/rot_108.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-28.97, -70.97, 48.52) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-16.35, -40.29, 20.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.47, 0.88) - Axis 2: (0.89, 0.35, -0.30) - Axis 3: (-0.45, 0.81, -0.38) + Axis 1: (-0.79, 0.57, -0.23) + Axis 2: (0.55, 0.47, -0.70) + Axis 3: (0.29, 0.67, 0.68) Rotation applied: x=105.5°, y=-11.5°, z=-52.0°. diff --git a/950K/text/rot_109.txt b/950K/text/rot_109.txt index cbb5762c1490f7bbe9c9e415242095cf9168433d..3ffc080e3c8112f63516c8ebfb5603a7590883ee 100644 --- a/950K/text/rot_109.txt +++ b/950K/text/rot_109.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (65.85, -35.62, 51.23) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (38.21, -18.88, 22.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.06, 0.81) - Axis 2: (-0.35, 0.92, -0.18) - Axis 3: (0.74, 0.39, 0.55) + Axis 1: (-0.50, -0.74, -0.44) + Axis 2: (0.41, -0.65, 0.64) + Axis 3: (0.76, -0.14, -0.63) Rotation applied: x=109.3°, y=-23.6°, z=38.9°. diff --git a/950K/text/rot_11.txt b/950K/text/rot_11.txt index d22430034d1cf2bb02fad2fc76d430bd894d2ead..3ff67b9a3bc5585465d769499c29a9ce273f6f97 100644 --- a/950K/text/rot_11.txt +++ b/950K/text/rot_11.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-0.19, -70.78, -56.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-4.88, -39.32, -27.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.27, 0.44) - Axis 2: (-0.31, 0.95, -0.03) - Axis 3: (-0.41, -0.17, -0.90) + Axis 1: (0.48, -0.26, 0.84) + Axis 2: (-0.39, 0.79, 0.47) + Axis 3: (0.78, 0.55, -0.28) Rotation applied: x=-67.7°, y=55.6°, z=-179.9°. diff --git a/950K/text/rot_110.txt b/950K/text/rot_110.txt index d021e8649420f6b6f99f3fa796ba71d45474fde9..85b82af7b7d3100644c912dfc43d6dfd604ff9a4 100644 --- a/950K/text/rot_110.txt +++ b/950K/text/rot_110.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (82.53, 9.96, 36.32) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (42.27, 10.76, 20.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.93, 0.24) - Axis 2: (0.88, 0.36, -0.31) - Axis 3: (-0.37, 0.13, -0.92) + Axis 1: (0.03, 0.29, -0.96) + Axis 2: (-1.00, 0.05, -0.02) + Axis 3: (-0.04, -0.96, -0.29) Rotation applied: x=-94.3°, y=-80.4°, z=-29.3°. diff --git a/950K/text/rot_111.txt b/950K/text/rot_111.txt index dba7ced981a252fa19f4d62c056136a4e4c97389..a319f27a9ef4df76e49bf1fc9fbc3bfe4085bedf 100644 --- a/950K/text/rot_111.txt +++ b/950K/text/rot_111.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (61.18, -57.94, -33.61) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (35.71, -26.09, -19.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.58, 0.80, -0.14) - Axis 2: (0.24, -0.34, -0.91) - Axis 3: (0.78, -0.49, 0.39) + Axis 1: (0.59, -0.32, 0.75) + Axis 2: (-0.33, 0.75, 0.57) + Axis 3: (0.74, 0.58, -0.34) Rotation applied: x=-157.2°, y=-33.3°, z=-21.8°. diff --git a/950K/text/rot_112.txt b/950K/text/rot_112.txt index a9c30f1bf31e08566022d67f10154f254ecdab59..99660ce5933ddd5b77643c98b5d49e73f4a1d0d2 100644 --- a/950K/text/rot_112.txt +++ b/950K/text/rot_112.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-81.57, 11.65, 37.96) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-44.97, 8.32, 15.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.30, -0.31, 0.90) - Axis 2: (-0.49, 0.76, 0.43) - Axis 3: (0.82, 0.57, -0.08) + Axis 1: (-0.52, -0.85, -0.09) + Axis 2: (0.65, -0.32, -0.69) + Axis 3: (-0.56, 0.42, -0.72) Rotation applied: x=101.8°, y=7.0°, z=-137.3°. diff --git a/950K/text/rot_113.txt b/950K/text/rot_113.txt index d0cd2e183ec1a2d73e92fde22161616d0b50c886..19d22c5e169849a92966075b7f137417ead30274 100644 --- a/950K/text/rot_113.txt +++ b/950K/text/rot_113.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (10.78, 0.24, -90.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (3.10, 5.29, -47.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, 0.92, 0.02) - Axis 2: (-0.57, -0.23, -0.79) - Axis 3: (0.72, 0.32, -0.61) + Axis 1: (-0.90, -0.37, 0.21) + Axis 2: (0.07, 0.37, 0.93) + Axis 3: (-0.42, 0.85, -0.31) Rotation applied: x=-137.6°, y=25.4°, z=31.7°. diff --git a/950K/text/rot_114.txt b/950K/text/rot_114.txt index f397a1f2d07500b505982ddce317e3dd79c9cfba..169c383abb80c0c75546c7066ef6f7921c3193ff 100644 --- a/950K/text/rot_114.txt +++ b/950K/text/rot_114.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (37.95, -17.92, -80.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (19.45, -3.88, -43.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 0.98, -0.18) - Axis 2: (-0.33, -0.19, -0.92) - Axis 3: (0.94, -0.00, -0.34) + Axis 1: (-0.99, -0.06, -0.09) + Axis 2: (-0.11, 0.48, 0.87) + Axis 3: (0.01, -0.87, 0.49) Rotation applied: x=-151.5°, y=9.2°, z=9.3°. diff --git a/950K/text/rot_115.txt b/950K/text/rot_115.txt index 48afc4a12665aa3eb50b60acefce5b692a39774f..02bbc9aede600d0b62b2d3d37e0fd2430effd806 100644 --- a/950K/text/rot_115.txt +++ b/950K/text/rot_115.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-24.53, -86.76, 10.07) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-15.58, -44.38, 10.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.30, 0.82) - Axis 2: (-0.35, 0.79, -0.50) - Axis 3: (0.80, 0.53, 0.29) + Axis 1: (-0.86, -0.15, -0.49) + Axis 2: (0.14, -0.99, 0.05) + Axis 3: (-0.49, -0.03, 0.87) Rotation applied: x=-25.5°, y=16.2°, z=-160.7°. diff --git a/950K/text/rot_116.txt b/950K/text/rot_116.txt index 9ff8b14cd5e0922a7baba7f0f8bc78be199cf944..455e01e62b42a740d4c11e572492b78c7f19dbff 100644 --- a/950K/text/rot_116.txt +++ b/950K/text/rot_116.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-58.02, 28.93, -63.45) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-33.40, 10.20, -33.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, 0.86, -0.14) - Axis 2: (-0.09, -0.11, -0.99) - Axis 3: (0.87, -0.49, -0.03) + Axis 1: (-0.74, 0.51, 0.45) + Axis 2: (0.27, -0.39, 0.88) + Axis 3: (0.62, 0.77, 0.15) Rotation applied: x=-135.7°, y=-14.4°, z=156.1°. diff --git a/950K/text/rot_117.txt b/950K/text/rot_117.txt index 16d343b9499662c5064b2ea9e65d80ae6c7c9bed..7d90d9138cde85edd02770c9b9c31b07bfe77033 100644 --- a/950K/text/rot_117.txt +++ b/950K/text/rot_117.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (52.90, -62.43, -39.16) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.87, -29.28, -25.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, -0.69, 0.70) - Axis 2: (0.11, 0.69, 0.71) - Axis 3: (0.98, -0.21, 0.05) + Axis 1: (-0.93, -0.09, -0.36) + Axis 2: (-0.23, 0.90, 0.36) + Axis 3: (0.30, 0.42, -0.86) Rotation applied: x=171.4°, y=-6.1°, z=1.3°. diff --git a/950K/text/rot_118.txt b/950K/text/rot_118.txt index 115cafb3a7fdf1cdec852dd24db19e437c8b1ea5..8409350eba3105d564ca719986fdd821c036478f 100644 --- a/950K/text/rot_118.txt +++ b/950K/text/rot_118.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (87.70, -16.04, 16.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (47.49, -7.16, 3.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.17, -0.29, 0.94) - Axis 2: (-0.63, 0.77, 0.13) - Axis 3: (0.76, 0.57, 0.31) + Axis 1: (-0.42, -0.84, -0.36) + Axis 2: (-0.79, 0.53, -0.32) + Axis 3: (-0.46, -0.15, 0.88) Rotation applied: x=131.3°, y=-12.4°, z=49.7°. diff --git a/950K/text/rot_119.txt b/950K/text/rot_119.txt index 0cc0b9353a7e9f8c04ebac182ab72ed2ad78e2ca..4641bd4ed2fa71b33d028c9a9ac5d64a952f710f 100644 --- a/950K/text/rot_119.txt +++ b/950K/text/rot_119.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-1.36, 56.02, 71.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (0.26, 25.04, 41.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, -0.80, 0.55) - Axis 2: (-0.68, 0.28, 0.68) - Axis 3: (0.70, 0.53, 0.48) + Axis 1: (-0.92, -0.38, -0.13) + Axis 2: (-0.38, 0.71, 0.59) + Axis 3: (0.13, -0.59, 0.79) Rotation applied: x=4.3°, y=-23.1°, z=23.1°. diff --git a/950K/text/rot_12.txt b/950K/text/rot_12.txt index 78825007c0ffd8c4d5bc2df1747639ab6b2d014f..7dc13ec4e9e8144a0204048e82c11111bdaace91 100644 --- a/950K/text/rot_12.txt +++ b/950K/text/rot_12.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (80.74, -39.88, 10.99) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (39.95, -26.18, 6.00) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, -0.87, -0.03) - Axis 2: (0.54, -0.34, 0.77) - Axis 3: (0.68, -0.37, -0.63) + Axis 1: (-0.40, 0.17, 0.90) + Axis 2: (0.89, -0.15, 0.42) + Axis 3: (-0.21, -0.97, 0.09) Rotation applied: x=32.1°, y=50.9°, z=-38.6°. diff --git a/950K/text/rot_120.txt b/950K/text/rot_120.txt index 196fdc31c3fbef2c12e055921e9ad269e99b2efb..944ebe23a76e5d4d708b9ab61f6ed0a007a71977 100644 --- a/950K/text/rot_120.txt +++ b/950K/text/rot_120.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (31.34, -84.72, 8.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (16.06, -44.23, 10.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.16, 0.11, 0.98) - Axis 2: (0.89, -0.42, 0.19) - Axis 3: (0.44, 0.90, -0.03) + Axis 1: (-0.77, -0.63, -0.08) + Axis 2: (-0.64, 0.76, 0.15) + Axis 3: (0.04, -0.16, 0.99) Rotation applied: x=-41.2°, y=-6.3°, z=-128.8°. diff --git a/950K/text/rot_121.txt b/950K/text/rot_121.txt index c0287f9e324a0e9aa5a7c88a8f1de09fff00fb93..eac9f2e65bc16fed120fb72e51477fd828d0eff1 100644 --- a/950K/text/rot_121.txt +++ b/950K/text/rot_121.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-89.83, 2.92, 12.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-48.04, -2.29, 2.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.71, 0.70) - Axis 2: (0.77, -0.48, 0.42) - Axis 3: (0.64, 0.52, -0.57) + Axis 1: (-0.25, -0.66, 0.71) + Axis 2: (0.89, -0.44, -0.09) + Axis 3: (0.37, 0.61, 0.70) Rotation applied: x=148.7°, y=-33.7°, z=-124.4°. diff --git a/950K/text/rot_122.txt b/950K/text/rot_122.txt index 6019665ec4348afee5344c9404c2fddc1159038e..f7c5f8f51acdbd1e63f9f5049e4ce7f366265d0b 100644 --- a/950K/text/rot_122.txt +++ b/950K/text/rot_122.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (74.00, -52.43, 2.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (38.84, -27.58, 6.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, -0.01, 0.99) - Axis 2: (0.98, 0.15, 0.11) - Axis 3: (-0.15, 0.99, -0.01) + Axis 1: (-0.28, -0.96, -0.06) + Axis 2: (-0.94, 0.26, 0.23) + Axis 3: (0.20, -0.12, 0.97) Rotation applied: x=-45.7°, y=-6.2°, z=-94.1°. diff --git a/950K/text/rot_123.txt b/950K/text/rot_123.txt index 5ed9ef77b550379daf234e8f55801994e4460273..063a1963c6808afdc9744d2d2ef7a1dd623ef5e4 100644 --- a/950K/text/rot_123.txt +++ b/950K/text/rot_123.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (81.38, -9.70, 38.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (41.45, -1.15, 24.47) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.33, -0.64, -0.69) - Axis 2: (0.87, 0.48, -0.03) - Axis 3: (0.36, -0.60, 0.72) + Axis 1: (-0.04, -0.76, 0.65) + Axis 2: (-1.00, 0.03, -0.03) + Axis 3: (0.00, 0.65, 0.76) Rotation applied: x=-41.5°, y=-52.3°, z=-77.9°. diff --git a/950K/text/rot_124.txt b/950K/text/rot_124.txt index 1f693b6b401f3d3c8df83e4f0bb92ba6d6726cc4..19be93ffa2986d19b01c9262f012de7b92973593 100644 --- a/950K/text/rot_124.txt +++ b/950K/text/rot_124.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-61.41, 50.00, -44.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-36.60, 23.73, -20.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.44, 0.58) - Axis 2: (-0.59, -0.13, -0.79) - Axis 3: (-0.42, 0.89, 0.17) + Axis 1: (-0.12, 0.87, 0.48) + Axis 2: (-0.45, 0.39, -0.80) + Axis 3: (0.88, 0.31, -0.35) Rotation applied: x=-106.4°, y=-23.7°, z=114.2°. diff --git a/950K/text/rot_125.txt b/950K/text/rot_125.txt index fafcf700b13eba425d5928a9eaa1940b2f9481a1..ff97af01841b3cfe150f6b3c29e557216353d1bf 100644 --- a/950K/text/rot_125.txt +++ b/950K/text/rot_125.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (27.81, 16.32, -84.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (10.32, 12.36, -45.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.73, -0.68, 0.04) - Axis 2: (0.25, 0.32, 0.91) - Axis 3: (-0.64, -0.66, 0.41) + Axis 1: (-0.70, -0.72, -0.02) + Axis 2: (-0.28, 0.24, 0.93) + Axis 3: (-0.66, 0.66, -0.36) Rotation applied: x=-143.0°, y=12.3°, z=53.7°. diff --git a/950K/text/rot_126.txt b/950K/text/rot_126.txt index 867928af848c6582cda10baa681607a2bcaf5db1..ba9581a3ba01c8b82bc76a4394b53bd992173130 100644 --- a/950K/text/rot_126.txt +++ b/950K/text/rot_126.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (3.45, 67.40, 60.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (6.41, 33.03, 34.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.44, -0.35) - Axis 2: (-0.32, 0.14, 0.94) - Axis 3: (0.46, 0.89, 0.03) + Axis 1: (0.54, 0.75, -0.38) + Axis 2: (0.36, -0.62, -0.70) + Axis 3: (0.76, -0.24, 0.60) Rotation applied: x=16.1°, y=7.1°, z=51.6°. diff --git a/950K/text/rot_127.txt b/950K/text/rot_127.txt index 64ce80c28b0ba4d667e3c88cec05f02d0b849943..7b97b3bba3e9125c87c0bb2a3f89c52aafecc359 100644 --- a/950K/text/rot_127.txt +++ b/950K/text/rot_127.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (81.26, -39.89, -5.98) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (43.38, -20.72, 2.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, 0.02, 1.00) - Axis 2: (0.95, 0.31, -0.02) - Axis 3: (-0.31, 0.95, -0.02) + Axis 1: (0.13, 0.99, -0.00) + Axis 2: (0.93, -0.12, -0.34) + Axis 3: (-0.34, 0.04, -0.94) Rotation applied: x=-53.2°, y=-8.3°, z=-83.8°. diff --git a/950K/text/rot_128.txt b/950K/text/rot_128.txt index 402feb1be1f4921449b7126cdd43ed2105c7bf38..a1d53444e8ae840c550c8d525b39fb24647d4d54 100644 --- a/950K/text/rot_128.txt +++ b/950K/text/rot_128.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (67.99, 59.95, 3.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (33.23, 34.77, -2.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.54, -0.66) - Axis 2: (0.83, 0.17, -0.52) - Axis 3: (0.17, 0.82, 0.54) + Axis 1: (-0.19, 0.66, 0.72) + Axis 2: (0.95, 0.30, -0.02) + Axis 3: (0.23, -0.69, 0.69) Rotation applied: x=156.4°, y=-33.4°, z=94.9°. diff --git a/950K/text/rot_129.txt b/950K/text/rot_129.txt index ece55bf131ac3b266dd268275fa2ba80ce6ff020..07040560a25d5c97a9289203edd9738773f56733 100644 --- a/950K/text/rot_129.txt +++ b/950K/text/rot_129.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (51.25, -72.16, 19.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (25.79, -37.33, 16.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.13, 0.95) - Axis 2: (0.94, -0.15, 0.31) - Axis 3: (-0.18, -0.98, 0.08) + Axis 1: (-0.56, -0.82, -0.08) + Axis 2: (-0.83, 0.56, 0.01) + Axis 3: (-0.04, -0.07, 1.00) Rotation applied: x=-33.3°, y=-7.5°, z=-114.2°. diff --git a/950K/text/rot_13.txt b/950K/text/rot_13.txt index 13221517f0e58fd0cefa077b9fb101d346e83f70..7ce0b5ed581268acfd76ea3b965ee93ced2e077b 100644 --- a/950K/text/rot_13.txt +++ b/950K/text/rot_13.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-36.28, 37.04, -74.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-19.68, 14.26, -41.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.94, 0.32) - Axis 2: (0.33, 0.27, -0.90) - Axis 3: (0.93, -0.23, 0.28) + Axis 1: (-0.98, 0.11, 0.14) + Axis 2: (0.04, -0.63, 0.78) + Axis 3: (0.17, 0.77, 0.61) Rotation applied: x=-160.6°, y=7.2°, z=177.2°. diff --git a/950K/text/rot_130.txt b/950K/text/rot_130.txt index 47fbbf59894ccedd419b09c508368c02f48a7ec6..3f15909af9bd1f55f293ac6aa71377a7b1d1100e 100644 --- a/950K/text/rot_130.txt +++ b/950K/text/rot_130.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-35.43, 53.90, -63.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-22.81, 24.49, -34.61) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.73, 0.68, 0.08) - Axis 2: (-0.05, -0.06, 1.00) - Axis 3: (0.69, -0.73, -0.01) + Axis 1: (-0.63, 0.64, 0.44) + Axis 2: (0.01, 0.57, -0.82) + Axis 3: (0.78, 0.51, 0.36) Rotation applied: x=-148.7°, y=-11.7°, z=141.6°. diff --git a/950K/text/rot_131.txt b/950K/text/rot_131.txt index fc8d51878fca97623a2dafbba4d58986616f6b0d..95f8bd46b7e30b6faf0bd394d930e1ca968a15b0 100644 --- a/950K/text/rot_131.txt +++ b/950K/text/rot_131.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-40.82, 9.44, 80.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-26.52, 3.29, 40.05) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.36, -0.45) - Axis 2: (-0.55, 0.70, 0.45) - Axis 3: (-0.15, -0.61, 0.77) + Axis 1: (0.11, -0.85, 0.52) + Axis 2: (-0.26, 0.48, 0.84) + Axis 3: (0.96, 0.23, 0.17) Rotation applied: x=79.1°, y=-37.3°, z=-100.1°. diff --git a/950K/text/rot_132.txt b/950K/text/rot_132.txt index cadd1f9d0db4a4339c49c1491a3c1561c819b5a0..bbfb363539407463359ccb903a001b16c7f59a38 100644 --- a/950K/text/rot_132.txt +++ b/950K/text/rot_132.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (78.25, 32.41, 32.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (43.65, 16.45, 11.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, 0.07, 0.94) - Axis 2: (0.85, -0.39, 0.34) - Axis 3: (0.39, 0.92, 0.07) + Axis 1: (-0.02, 1.00, -0.06) + Axis 2: (0.77, 0.05, 0.63) + Axis 3: (0.63, -0.04, -0.77) Rotation applied: x=107.0°, y=6.5°, z=75.4°. diff --git a/950K/text/rot_133.txt b/950K/text/rot_133.txt index ebc9c15643b2ae384edfaa7d7898db0611c54604..049bd46099ae1182c1804c85dde6a113751279e0 100644 --- a/950K/text/rot_133.txt +++ b/950K/text/rot_133.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (56.70, 50.90, 49.23) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (31.74, 22.08, 28.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.33, 0.86, -0.39) - Axis 2: (0.01, -0.41, -0.91) - Axis 3: (0.95, 0.30, -0.12) + Axis 1: (-0.85, -0.11, 0.51) + Axis 2: (0.26, 0.76, 0.60) + Axis 3: (-0.45, 0.64, -0.62) Rotation applied: x=11.3°, y=14.9°, z=6.1°. diff --git a/950K/text/rot_134.txt b/950K/text/rot_134.txt index 9d079f1e208ba5aa0f90181c1f7b41a530b72561..9e3faa92246468a3ccbe38cb762e4d74caadd25b 100644 --- a/950K/text/rot_134.txt +++ b/950K/text/rot_134.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-54.08, 69.81, 20.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-27.41, 39.16, 5.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.18, -0.33, 0.93) - Axis 2: (0.13, 0.93, 0.35) - Axis 3: (0.98, -0.18, 0.12) + Axis 1: (-0.94, -0.24, -0.24) + Axis 2: (-0.34, 0.76, 0.56) + Axis 3: (-0.05, -0.61, 0.79) Rotation applied: x=108.1°, y=17.7°, z=178.4°. diff --git a/950K/text/rot_135.txt b/950K/text/rot_135.txt index b690571c4c44d2c9f3225f3a89c59df7dc4d6ed2..c890bb8cd74d5fd3e69d5c74aaf335b92404b156 100644 --- a/950K/text/rot_135.txt +++ b/950K/text/rot_135.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (71.72, -30.49, 46.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (36.28, -21.51, 23.22) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.28, -0.91, -0.30) - Axis 2: (0.16, -0.35, 0.92) - Axis 3: (0.95, -0.21, -0.24) + Axis 1: (-0.79, 0.02, 0.61) + Axis 2: (0.61, -0.08, 0.79) + Axis 3: (-0.06, -1.00, -0.06) Rotation applied: x=53.7°, y=27.6°, z=-15.7°. diff --git a/950K/text/rot_136.txt b/950K/text/rot_136.txt index bf7daa82c4949722addebf647151269af6c27155..461239ee52997205144d8e9dac71cd4ec3fe4a54 100644 --- a/950K/text/rot_136.txt +++ b/950K/text/rot_136.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-15.49, 42.24, 78.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-2.60, 21.62, 42.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.08, -0.16) - Axis 2: (0.18, 0.28, -0.94) - Axis 3: (0.03, 0.96, 0.29) + Axis 1: (0.09, 0.99, -0.14) + Axis 2: (0.46, -0.17, -0.87) + Axis 3: (0.88, -0.01, 0.47) Rotation applied: x=28.9°, y=-6.4°, z=79.0°. diff --git a/950K/text/rot_137.txt b/950K/text/rot_137.txt index f82faf592e92f85356031771e9f41f29a266ac9d..fbfdb7cff229309f24834e40fbb8af60f472e6f1 100644 --- a/950K/text/rot_137.txt +++ b/950K/text/rot_137.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-77.63, 36.88, -29.03) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-41.73, 21.79, -10.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 0.43, 0.90) - Axis 2: (0.97, 0.24, -0.05) - Axis 3: (-0.23, 0.87, -0.43) + Axis 1: (-0.20, -0.88, 0.43) + Axis 2: (0.91, -0.00, 0.42) + Axis 3: (-0.37, 0.48, 0.80) Rotation applied: x=-54.6°, y=18.6°, z=92.2°. diff --git a/950K/text/rot_138.txt b/950K/text/rot_138.txt index fd6aae0d1a156f7f5c872443d7f6f5d1b504f5b2..79d34a068b9e6ab1ec067b88ce7b55529e0e2570 100644 --- a/950K/text/rot_138.txt +++ b/950K/text/rot_138.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-33.85, 15.62, 82.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.62, 12.06, 44.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, -0.70, -0.09) - Axis 2: (0.19, -0.32, 0.93) - Axis 3: (-0.67, 0.64, 0.36) + Axis 1: (-0.71, 0.70, -0.07) + Axis 2: (-0.34, -0.25, 0.91) + Axis 3: (0.62, 0.67, 0.41) Rotation applied: x=33.7°, y=-10.0°, z=127.9°. diff --git a/950K/text/rot_139.txt b/950K/text/rot_139.txt index af7065a4420f3a2759f105a059e52908586dbafa..43143161f23c5bcc77b455d5fed99402a4eb2cf9 100644 --- a/950K/text/rot_139.txt +++ b/950K/text/rot_139.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (81.57, -39.41, -4.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (44.92, -16.35, -5.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.29, 0.82, -0.49) - Axis 2: (0.48, -0.57, -0.66) - Axis 3: (0.82, 0.04, 0.56) + Axis 1: (-0.53, -0.27, -0.80) + Axis 2: (-0.65, 0.74, 0.18) + Axis 3: (-0.55, -0.61, 0.57) Rotation applied: x=170.5°, y=-38.5°, z=19.4°. diff --git a/950K/text/rot_14.txt b/950K/text/rot_14.txt index 47bfabc5911e5bd0ffadf766a0d4ae665cf5162c..092caf87b44f35ca1a03375d2be5593769235417 100644 --- a/950K/text/rot_14.txt +++ b/950K/text/rot_14.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-63.18, 37.13, -53.47) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-31.59, 16.16, -32.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, 0.66, 0.69) - Axis 2: (-0.02, 0.72, -0.69) - Axis 3: (0.96, 0.22, 0.20) + Axis 1: (-0.86, -0.49, 0.13) + Axis 2: (-0.50, 0.75, -0.44) + Axis 3: (-0.12, 0.45, 0.89) Rotation applied: x=174.1°, y=7.9°, z=-153.5°. diff --git a/950K/text/rot_140.txt b/950K/text/rot_140.txt index e4f52fa67773af49a604a049d86b88b110729779..ee3a2066e6480ad8495a6e1f5eea0ce7023e8e4e 100644 --- a/950K/text/rot_140.txt +++ b/950K/text/rot_140.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (75.40, -0.45, -50.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (42.58, -2.88, -22.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.51, -0.75) - Axis 2: (-0.82, -0.57, 0.07) - Axis 3: (0.39, -0.64, -0.66) + Axis 1: (0.01, 0.82, 0.58) + Axis 2: (0.72, 0.40, -0.57) + Axis 3: (-0.70, 0.42, -0.58) Rotation applied: x=-66.3°, y=32.1°, z=-71.9°. diff --git a/950K/text/rot_141.txt b/950K/text/rot_141.txt index 5f95156d643747cbd55977dc9e502c827bf1d678..ee3ff0f5b6656f72408941cd46726c2153935c5c 100644 --- a/950K/text/rot_141.txt +++ b/950K/text/rot_141.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-10.30, -8.19, -89.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-0.49, -1.42, -48.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.45, 0.08) - Axis 2: (0.35, -0.57, 0.74) - Axis 3: (-0.29, 0.68, 0.67) + Axis 1: (-0.39, 0.87, 0.29) + Axis 2: (-0.48, 0.07, -0.87) + Axis 3: (0.78, 0.48, -0.39) Rotation applied: x=-143.3°, y=30.7°, z=-57.6°. diff --git a/950K/text/rot_142.txt b/950K/text/rot_142.txt index c7499f8bcb0198cf4b7bc3024f7172c465729306..bdd353bfc6668023508bc8654d7630e52bf5023f 100644 --- a/950K/text/rot_142.txt +++ b/950K/text/rot_142.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-81.89, 38.34, -7.33) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-44.46, 16.56, -8.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.69, 0.69) - Axis 2: (-0.42, 0.70, -0.58) - Axis 3: (0.89, 0.18, -0.42) + Axis 1: (-0.62, -0.44, 0.65) + Axis 2: (-0.65, 0.75, -0.10) + Axis 3: (0.44, 0.48, 0.76) Rotation applied: x=160.4°, y=-26.4°, z=-153.4°. diff --git a/950K/text/rot_143.txt b/950K/text/rot_143.txt index e129cdd89b0c172cd33f668bc47db77f4dbbf0c0..3979726227962a9730d83ab8bde816256a17359c 100644 --- a/950K/text/rot_143.txt +++ b/950K/text/rot_143.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-0.69, -54.53, -72.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (5.21, -29.97, -37.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.23, -0.24) - Axis 2: (-0.26, -0.08, 0.96) - Axis 3: (0.20, 0.97, 0.13) + Axis 1: (-0.31, -0.91, 0.28) + Axis 2: (0.16, 0.24, 0.96) + Axis 3: (0.94, -0.34, -0.07) Rotation applied: x=-128.9°, y=-5.5°, z=-97.4°. diff --git a/950K/text/rot_144.txt b/950K/text/rot_144.txt index 36e48641ad19770139bd3ec252260724621e3e47..268d978d17a4d5b92d7bd94c6da3c093997d2419 100644 --- a/950K/text/rot_144.txt +++ b/950K/text/rot_144.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-37.62, 22.80, -79.34) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-20.15, 17.52, -40.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, 0.94, 0.33) - Axis 2: (0.93, -0.15, 0.34) - Axis 3: (0.37, 0.30, -0.88) + Axis 1: (-0.73, -0.19, 0.66) + Axis 2: (-0.66, -0.07, -0.75) + Axis 3: (-0.18, 0.98, 0.08) Rotation applied: x=-102.5°, y=48.2°, z=34.4°. diff --git a/950K/text/rot_145.txt b/950K/text/rot_145.txt index 0c0d7a5ea17aafd4ea92207d737e59eef12502d3..fef3882af447fd99acc35a812ab54ca29e4f0289 100644 --- a/950K/text/rot_145.txt +++ b/950K/text/rot_145.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (12.96, -86.56, -23.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (1.10, -46.45, -12.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.07, -0.05) - Axis 2: (0.04, -0.88, 0.48) - Axis 3: (-0.08, 0.47, 0.88) + Axis 1: (-0.07, 0.05, 1.00) + Axis 2: (-0.39, 0.92, -0.07) + Axis 3: (0.92, 0.39, 0.05) Rotation applied: x=23.9°, y=72.9°, z=-101.3°. diff --git a/950K/text/rot_146.txt b/950K/text/rot_146.txt index f71f93de6c87c42fc11db2b0482f945544cf1967..7a015b20e1d00f459221c85d554065ae5f1206b1 100644 --- a/950K/text/rot_146.txt +++ b/950K/text/rot_146.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-28.51, 60.25, -61.54) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-12.59, 28.60, -36.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, -0.62, -0.69) - Axis 2: (-0.40, -0.78, 0.48) - Axis 3: (0.83, -0.09, 0.55) + Axis 1: (-0.93, -0.24, -0.28) + Axis 2: (0.12, -0.91, 0.40) + Axis 3: (-0.35, 0.34, 0.87) Rotation applied: x=170.5°, y=31.3°, z=-170.0°. diff --git a/950K/text/rot_147.txt b/950K/text/rot_147.txt index 963592c20b2ae295d135e8e7e737373b68c35589..e71c8927512ec581157fc722d7ca85f81c4ce804 100644 --- a/950K/text/rot_147.txt +++ b/950K/text/rot_147.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-10.78, -56.66, -70.03) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-2.58, -26.29, -40.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, -0.62, 0.51) - Axis 2: (0.61, 0.06, 0.79) - Axis 3: (-0.52, 0.78, 0.35) + Axis 1: (-0.72, 0.69, -0.03) + Axis 2: (-0.51, -0.57, -0.64) + Axis 3: (0.47, 0.45, -0.76) Rotation applied: x=-172.2°, y=13.8°, z=-43.6°. diff --git a/950K/text/rot_148.txt b/950K/text/rot_148.txt index 7b7b0a7ba270a21dcae76b1f5df2d0b3fd38b78f..5d276bea37b1c43913d2365942adce52a2d0d79e 100644 --- a/950K/text/rot_148.txt +++ b/950K/text/rot_148.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (64.46, 59.02, -24.31) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (31.05, 32.28, -17.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.21, -0.79) - Axis 2: (0.80, -0.02, -0.59) - Axis 3: (0.14, 0.98, 0.16) + Axis 1: (0.21, -0.89, -0.41) + Axis 2: (0.93, 0.30, -0.19) + Axis 3: (0.29, -0.34, 0.89) Rotation applied: x=161.7°, y=-10.1°, z=95.9°. diff --git a/950K/text/rot_149.txt b/950K/text/rot_149.txt index 2ab90b2380293f8d9c386a3a0c7f2c7f03a59f55..9762c7ffd63c4acec1a9406c354a6bc4c6f5ed47 100644 --- a/950K/text/rot_149.txt +++ b/950K/text/rot_149.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-44.87, 50.87, -60.24) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-19.82, 31.08, -30.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.68, -0.13) - Axis 2: (-0.69, 0.73, 0.04) - Axis 3: (-0.06, -0.12, 0.99) + Axis 1: (-0.34, 0.22, 0.92) + Axis 2: (0.80, -0.45, 0.40) + Axis 3: (-0.50, -0.87, 0.02) Rotation applied: x=-85.4°, y=72.8°, z=9.9°. diff --git a/950K/text/rot_15.txt b/950K/text/rot_15.txt index 8e9ea1e177bd16bafbff036ebe9f9659f7fe7d54..167acad9c4e5dd10030a812c368b45864fe965d8 100644 --- a/950K/text/rot_15.txt +++ b/950K/text/rot_15.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (1.64, 90.17, -9.82) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-3.19, 48.03, -1.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.65, -0.03, -0.76) - Axis 2: (0.54, -0.68, 0.50) - Axis 3: (-0.53, -0.73, -0.43) + Axis 1: (-0.72, -0.37, -0.58) + Axis 2: (0.04, -0.86, 0.50) + Axis 3: (-0.69, 0.34, 0.64) Rotation applied: x=-82.4°, y=-37.6°, z=46.9°. diff --git a/950K/text/rot_150.txt b/950K/text/rot_150.txt index 8a3925b9cbe5ff135fea13b2d6c19b530eb352d5..787cc98cfef6c318586e8f7a80a0bc5d086b6387 100644 --- a/950K/text/rot_150.txt +++ b/950K/text/rot_150.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-43.01, 73.77, -30.61) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-24.31, 35.95, -20.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, 0.57, 0.76) - Axis 2: (0.21, 0.74, -0.64) - Axis 3: (0.93, -0.36, -0.11) + Axis 1: (-0.92, 0.02, 0.39) + Axis 2: (0.09, -0.96, 0.26) + Axis 3: (0.38, 0.27, 0.89) Rotation applied: x=165.4°, y=-8.1°, z=172.8°. diff --git a/950K/text/rot_151.txt b/950K/text/rot_151.txt index db3a9d5a9b3bae9707b6916ed50334a54a730ac0..633be762069b413604af6feb8df64047fa062482 100644 --- a/950K/text/rot_151.txt +++ b/950K/text/rot_151.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (72.55, -11.17, 53.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (35.45, -10.04, 30.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.75, 0.42) - Axis 2: (0.28, 0.32, 0.90) - Axis 3: (0.81, -0.58, -0.05) + Axis 1: (-0.63, 0.64, 0.44) + Axis 2: (0.73, 0.29, 0.62) + Axis 3: (-0.27, -0.71, 0.65) Rotation applied: x=10.6°, y=10.5°, z=-47.0°. diff --git a/950K/text/rot_152.txt b/950K/text/rot_152.txt index 0a892a5a6ccb02c2030146c0db5c006200d38839..df7612ddcbd9854f364cf40e574947388e082cc6 100644 --- a/950K/text/rot_152.txt +++ b/950K/text/rot_152.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-36.02, 81.76, -15.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.67, 45.29, -8.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.31, 0.16) - Axis 2: (-0.18, 0.82, 0.54) - Axis 3: (-0.30, 0.48, -0.83) + Axis 1: (0.21, -0.07, 0.97) + Axis 2: (-0.58, 0.79, 0.19) + Axis 3: (0.79, 0.61, -0.12) Rotation applied: x=44.7°, y=68.8°, z=112.3°. diff --git a/950K/text/rot_153.txt b/950K/text/rot_153.txt index c3b6e887ae83d4652359e23ecb9ae3b7ca4db139..a3bc472bbbbb374c5e0e9f0b8f34ed7f78369811 100644 --- a/950K/text/rot_153.txt +++ b/950K/text/rot_153.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (17.68, 52.71, 71.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (10.64, 23.08, 40.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, -0.84, 0.47) - Axis 2: (-0.50, 0.29, 0.82) - Axis 3: (0.82, 0.46, 0.34) + Axis 1: (-0.95, -0.31, 0.05) + Axis 2: (-0.19, 0.71, 0.68) + Axis 3: (-0.25, 0.64, -0.73) Rotation applied: x=10.6°, y=-12.6°, z=16.8°. diff --git a/950K/text/rot_154.txt b/950K/text/rot_154.txt index ea70a32a25674e3a1a1f94aa60110e2d825ebbdd..e6f65e9c9625a0d5ce3d4e7195f1267faef3beec 100644 --- a/950K/text/rot_154.txt +++ b/950K/text/rot_154.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-27.63, -49.53, -70.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-10.18, -24.01, -40.47) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.34, 0.47) - Axis 2: (-0.55, 0.16, -0.82) - Axis 3: (-0.21, 0.92, 0.32) + Axis 1: (-0.40, 0.91, -0.07) + Axis 2: (-0.65, -0.34, -0.67) + Axis 3: (0.64, 0.23, -0.74) Rotation applied: x=-169.8°, y=11.7°, z=-65.1°. diff --git a/950K/text/rot_155.txt b/950K/text/rot_155.txt index 5149b90903333b9eb2b11a647ccd3a68d953e9bc..200018a809016eeb10ba06fc11aaaf149a30e3ce 100644 --- a/950K/text/rot_155.txt +++ b/950K/text/rot_155.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (33.51, 30.81, 78.47) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (12.39, 18.07, 42.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, 0.24, 0.23) - Axis 2: (0.31, 0.88, 0.35) - Axis 3: (0.12, -0.40, 0.91) + Axis 1: (-0.00, -0.75, 0.66) + Axis 2: (0.62, 0.52, 0.58) + Axis 3: (0.78, -0.42, -0.47) Rotation applied: x=23.7°, y=-56.9°, z=-96.3°. diff --git a/950K/text/rot_156.txt b/950K/text/rot_156.txt index 52392afbceb7421e5df8ef1bf3a7e84acd132131..ae7313b2986f1baa6f45650716a19eb6e65be6fe 100644 --- a/950K/text/rot_156.txt +++ b/950K/text/rot_156.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (83.62, 34.63, 6.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (43.07, 21.46, -1.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, -0.58, 0.78) - Axis 2: (0.89, -0.19, -0.42) - Axis 3: (0.39, 0.80, 0.46) + Axis 1: (-0.02, 0.79, 0.62) + Axis 2: (1.00, -0.03, 0.08) + Axis 3: (0.08, 0.62, -0.78) Rotation applied: x=148.5°, y=-26.2°, z=79.4°. diff --git a/950K/text/rot_157.txt b/950K/text/rot_157.txt index eceba91ced9bfbec068617c6819eea820ae0cdc6..1a21315f46b2a4ac7fc7803be1a25f302e3cd01d 100644 --- a/950K/text/rot_157.txt +++ b/950K/text/rot_157.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (25.12, -47.15, 73.32) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.69, -21.65, 41.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.54, 0.50) - Axis 2: (0.65, 0.13, 0.75) - Axis 3: (-0.34, -0.83, 0.44) + Axis 1: (-0.57, -0.82, 0.07) + Axis 2: (-0.65, 0.40, -0.65) + Axis 3: (-0.50, 0.42, 0.76) Rotation applied: x=8.3°, y=-19.7°, z=-125.6°. diff --git a/950K/text/rot_158.txt b/950K/text/rot_158.txt index e3e045019fa1a762e9d90e3e49a4e2182ecac566..f5f41ab32a8aa241676f93b83afbfea9e0d0921c 100644 --- a/950K/text/rot_158.txt +++ b/950K/text/rot_158.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-21.72, -22.37, 85.19) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-8.83, -6.99, 46.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.87, -0.27) - Axis 2: (0.46, -0.45, 0.76) - Axis 3: (0.79, -0.19, -0.59) + Axis 1: (-0.92, 0.35, 0.20) + Axis 2: (-0.05, -0.60, 0.80) + Axis 3: (0.40, 0.72, 0.56) Rotation applied: x=24.0°, y=-26.6°, z=154.5°. diff --git a/950K/text/rot_159.txt b/950K/text/rot_159.txt index 1ca6bc46c565502afceb9d54565e7751a8183cc3..5ee5e8f568ac0f8d75f31ccae0bea54a450eac24 100644 --- a/950K/text/rot_159.txt +++ b/950K/text/rot_159.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (78.86, -43.70, 10.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (41.99, -20.98, 10.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, 0.33, 0.94) - Axis 2: (0.97, 0.24, -0.07) - Axis 3: (-0.25, 0.91, -0.32) + Axis 1: (0.19, 0.93, -0.31) + Axis 2: (0.93, -0.27, -0.24) + Axis 3: (-0.31, -0.24, -0.92) Rotation applied: x=-52.6°, y=-26.5°, z=-87.2°. diff --git a/950K/text/rot_16.txt b/950K/text/rot_16.txt index e065bea88c549efa4ee555b9651ba534638b5867..96a73d5aac15e53573567b8ca2054f6963c46eaa 100644 --- a/950K/text/rot_16.txt +++ b/950K/text/rot_16.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-77.25, -32.58, 34.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-39.84, -22.16, 15.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, 0.86, 0.45) - Axis 2: (0.94, 0.09, 0.31) - Axis 3: (-0.23, -0.50, 0.83) + Axis 1: (-0.19, 0.40, -0.90) + Axis 2: (0.98, -0.00, -0.21) + Axis 3: (0.09, 0.92, 0.39) Rotation applied: x=141.4°, y=-55.0°, z=-89.9°. diff --git a/950K/text/rot_160.txt b/950K/text/rot_160.txt index 15b8093dc7f0f1d614f3ba4c4ad5af060122601e..bda1b37df5b9e933c8e4fd78a4879ac5ebcf195d 100644 --- a/950K/text/rot_160.txt +++ b/950K/text/rot_160.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-44.75, 52.62, 58.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-28.61, 25.87, 28.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.40, -0.37) - Axis 2: (0.43, -0.90, 0.03) - Axis 3: (-0.35, -0.14, 0.93) + Axis 1: (-0.12, -0.50, 0.86) + Axis 2: (-0.23, 0.85, 0.47) + Axis 3: (0.97, 0.14, 0.21) Rotation applied: x=108.8°, y=-59.2°, z=-133.9°. diff --git a/950K/text/rot_161.txt b/950K/text/rot_161.txt index 7b47c54a9803d05bb4a7e3cdcfdaf3c8fbb6ca75..26c9669658dcfd730b06586a5ef19482a0016131 100644 --- a/950K/text/rot_161.txt +++ b/950K/text/rot_161.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-62.39, 50.74, 41.98) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-30.00, 31.52, 20.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, 0.79, -0.35) - Axis 2: (0.08, -0.44, -0.89) - Axis 3: (0.86, -0.42, 0.29) + Axis 1: (-0.75, 0.18, -0.64) + Axis 2: (0.58, -0.29, -0.76) + Axis 3: (0.32, 0.94, -0.11) Rotation applied: x=57.1°, y=30.4°, z=151.1°. diff --git a/950K/text/rot_162.txt b/950K/text/rot_162.txt index f4211d12fb1db5b112605aa7c29a8358a5718bdb..b120a8cfa4899c55f8922a6891b0d886e8a03f75 100644 --- a/950K/text/rot_162.txt +++ b/950K/text/rot_162.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-30.12, -73.42, 43.96) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-14.44, -36.24, 28.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.21, 0.50, 0.84) - Axis 2: (-0.41, 0.83, -0.39) - Axis 3: (0.89, 0.27, -0.38) + Axis 1: (-0.98, 0.10, 0.16) + Axis 2: (-0.07, -0.98, 0.20) + Axis 3: (0.18, 0.19, 0.97) Rotation applied: x=-22.6°, y=-23.1°, z=-178.2°. diff --git a/950K/text/rot_163.txt b/950K/text/rot_163.txt index 34581a0a38c71137d1af2363d4daf62c60dbd96b..be716fbffa1ceb72ac82c5eb366604469624a0e0 100644 --- a/950K/text/rot_163.txt +++ b/950K/text/rot_163.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-15.97, 56.25, -69.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-7.57, 25.29, -40.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.80, 0.59) - Axis 2: (0.56, 0.53, -0.64) - Axis 3: (0.82, -0.27, 0.50) + Axis 1: (-0.99, 0.03, -0.17) + Axis 2: (-0.12, -0.83, 0.55) + Axis 3: (-0.12, 0.56, 0.82) Rotation applied: x=-179.0°, y=25.3°, z=176.7°. diff --git a/950K/text/rot_164.txt b/950K/text/rot_164.txt index 74cf15b255d8f361bfca3f7f7dcc737160859a07..680b476dc0668c64dc07f64c669ffd9ffa848782 100644 --- a/950K/text/rot_164.txt +++ b/950K/text/rot_164.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-22.01, 66.05, -58.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-15.48, 36.83, -26.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.34, 0.72) - Axis 2: (0.72, -0.15, 0.68) - Axis 3: (-0.34, -0.93, 0.15) + Axis 1: (-0.62, -0.77, -0.14) + Axis 2: (0.28, -0.39, 0.88) + Axis 3: (-0.73, 0.51, 0.46) Rotation applied: x=-96.6°, y=-4.5°, z=66.4°. diff --git a/950K/text/rot_165.txt b/950K/text/rot_165.txt index 93c8612b2a0c01d4153ce55cbc370ef1af2b6910..1394bd1e045e2c99294b65c65467f07da8b53e29 100644 --- a/950K/text/rot_165.txt +++ b/950K/text/rot_165.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-0.85, -72.88, 54.01) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (5.24, -39.05, 27.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.02, 0.12) - Axis 2: (-0.04, -0.99, -0.13) - Axis 3: (0.12, -0.13, 0.98) + Axis 1: (0.11, 0.30, 0.95) + Axis 2: (0.31, 0.89, -0.32) + Axis 3: (0.94, -0.33, -0.00) Rotation applied: x=111.0°, y=-75.1°, z=15.4°. diff --git a/950K/text/rot_166.txt b/950K/text/rot_166.txt index f9e6e157be6be2372fa891180d0215541a5f5377..4e25502b4abca294fc36b1503eaa1ba2f150a1e6 100644 --- a/950K/text/rot_166.txt +++ b/950K/text/rot_166.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (49.00, -29.82, 70.28) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.65, -10.67, 37.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, -0.91, -0.02) - Axis 2: (-0.90, 0.41, -0.12) - Axis 3: (-0.12, 0.03, 0.99) + Axis 1: (-0.50, 0.19, 0.84) + Axis 2: (-0.59, 0.64, -0.49) + Axis 3: (0.63, 0.75, 0.21) Rotation applied: x=54.6°, y=-70.2°, z=137.6°. diff --git a/950K/text/rot_167.txt b/950K/text/rot_167.txt index 1216205b8fbefca2fbe443b45b113e64def63384..d60ddcd4065cad56588fb5bcc003b05138bda3c4 100644 --- a/950K/text/rot_167.txt +++ b/950K/text/rot_167.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-61.98, -66.02, 5.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-28.88, -38.08, 5.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.50, -0.55) - Axis 2: (-0.20, -0.84, -0.51) - Axis 3: (0.71, 0.23, -0.66) + Axis 1: (-0.57, 0.16, 0.81) + Axis 2: (-0.68, -0.64, -0.35) + Axis 3: (-0.46, 0.75, -0.48) Rotation applied: x=-90.9°, y=-54.8°, z=-168.7°. diff --git a/950K/text/rot_168.txt b/950K/text/rot_168.txt index ecc2e255cf24605689c77cd507430aa236c0a5bf..16726a7216bf5dffdfa750deda42ada05f312247 100644 --- a/950K/text/rot_168.txt +++ b/950K/text/rot_168.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (15.18, 81.78, -36.21) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (6.18, 41.15, -24.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, 0.37, 0.84) - Axis 2: (0.74, 0.43, -0.52) - Axis 3: (0.56, -0.82, 0.11) + Axis 1: (-0.81, 0.57, 0.14) + Axis 2: (0.53, 0.82, -0.22) + Axis 3: (0.24, 0.10, 0.97) Rotation applied: x=160.3°, y=6.0°, z=138.0°. diff --git a/950K/text/rot_169.txt b/950K/text/rot_169.txt index cf5f7c6ad47f8752914022a46c1e47012086cd1d..af5dccaee42b49c6513c3fc9d20682e4a605f5b8 100644 --- a/950K/text/rot_169.txt +++ b/950K/text/rot_169.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-64.68, -62.53, 11.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-31.93, -34.18, 11.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.13, -0.92) - Axis 2: (-0.07, -0.99, -0.11) - Axis 3: (0.92, -0.02, -0.38) + Axis 1: (-0.81, 0.45, 0.37) + Axis 2: (0.55, 0.80, 0.24) + Axis 3: (0.19, -0.40, 0.90) Rotation applied: x=-54.1°, y=-30.5°, z=166.0°. diff --git a/950K/text/rot_17.txt b/950K/text/rot_17.txt index cc1306f3c2e2e4d0ffa4320dfae11f12af87a196..62057296d8dc604c7c266ac0c185717714b5995a 100644 --- a/950K/text/rot_17.txt +++ b/950K/text/rot_17.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (72.16, -50.16, 22.52) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (38.99, -27.53, 6.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, 0.10, 0.98) - Axis 2: (-0.19, 0.97, -0.13) - Axis 3: (0.97, 0.20, 0.13) + Axis 1: (-0.80, -0.60, -0.08) + Axis 2: (-0.49, 0.72, -0.49) + Axis 3: (-0.35, 0.35, 0.87) Rotation applied: x=118.8°, y=1.2°, z=22.5°. diff --git a/950K/text/rot_170.txt b/950K/text/rot_170.txt index fc7ceac63962cb1f036ea60ce509e0987558650e..4ad3ec96d4ee93b1e41d62eddf03b0466f329d65 100644 --- a/950K/text/rot_170.txt +++ b/950K/text/rot_170.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (32.65, 71.84, -44.75) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (16.87, 41.01, -18.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, 0.48, 0.88) - Axis 2: (-0.39, 0.81, -0.45) - Axis 3: (0.92, 0.35, -0.17) + Axis 1: (-1.00, 0.04, -0.02) + Axis 2: (0.04, 0.67, -0.74) + Axis 3: (0.01, 0.74, 0.67) Rotation applied: x=-80.4°, y=-2.1°, z=13.7°. diff --git a/950K/text/rot_171.txt b/950K/text/rot_171.txt index d30a7ce5d13a4fe0e4a45fdb06cf8f9479618795..7c7219b5cd3544a9430487cae81c5bba7a5dd063 100644 --- a/950K/text/rot_171.txt +++ b/950K/text/rot_171.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (31.55, 56.42, -63.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (17.14, 33.91, -29.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.66, 0.74) - Axis 2: (-0.39, 0.72, -0.58) - Axis 3: (0.91, 0.21, -0.35) + Axis 1: (-0.99, 0.13, 0.08) + Axis 2: (0.01, -0.48, 0.87) + Axis 3: (0.15, 0.87, 0.48) Rotation applied: x=-92.1°, y=7.3°, z=8.2°. diff --git a/950K/text/rot_172.txt b/950K/text/rot_172.txt index 5573e2da83936b02ea3435edc81689155fb8ceaa..10090d17bf203b5ec370fc5265acab4128ba1e76 100644 --- a/950K/text/rot_172.txt +++ b/950K/text/rot_172.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (88.93, 17.78, 2.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (47.86, 4.04, 3.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.95, -0.28) - Axis 2: (-0.66, -0.29, -0.70) - Axis 3: (0.75, -0.11, -0.66) + Axis 1: (-0.39, 0.20, 0.90) + Axis 2: (-0.82, -0.52, -0.24) + Axis 3: (-0.42, 0.83, -0.37) Rotation applied: x=2.9°, y=48.3°, z=-24.8°. diff --git a/950K/text/rot_173.txt b/950K/text/rot_173.txt index 3436ecdc2ca7aeffc03ba3cc60ea385c45a257b1..7d5a3ceb8781e8c5666ad8bb15ece1fb998044b9 100644 --- a/950K/text/rot_173.txt +++ b/950K/text/rot_173.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (72.88, -16.51, -51.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (34.95, -9.90, -31.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.64, 0.13, 0.75) - Axis 2: (-0.51, 0.81, 0.29) - Axis 3: (-0.57, -0.57, 0.59) + Axis 1: (-0.31, -0.86, 0.40) + Axis 2: (-0.87, 0.43, 0.23) + Axis 3: (0.37, 0.27, 0.89) Rotation applied: x=158.2°, y=37.4°, z=61.8°. diff --git a/950K/text/rot_174.txt b/950K/text/rot_174.txt index 3821d59d77ac880c9ad933f9d784f26a244fc58d..609513a2c122032de298c9e274013a7231729856 100644 --- a/950K/text/rot_174.txt +++ b/950K/text/rot_174.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-55.55, 61.45, 36.99) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-30.48, 34.44, 14.22) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.27, -0.94) - Axis 2: (-0.07, -0.96, -0.26) - Axis 3: (0.97, -0.01, -0.23) + Axis 1: (-0.90, -0.41, 0.11) + Axis 2: (-0.26, 0.74, 0.62) + Axis 3: (-0.34, 0.54, -0.77) Rotation applied: x=109.9°, y=-3.0°, z=-170.9°. diff --git a/950K/text/rot_175.txt b/950K/text/rot_175.txt index 02fd719cd91c1b1faf4ba9edfe78196e6147232e..6ba82700cf31740e28e5a63b41604b31a6f70654 100644 --- a/950K/text/rot_175.txt +++ b/950K/text/rot_175.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (25.78, -27.82, 82.41) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (19.11, -13.70, 42.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.24, 0.28) - Axis 2: (-0.34, 0.85, -0.40) - Axis 3: (0.14, 0.46, 0.88) + Axis 1: (-0.04, 0.78, 0.63) + Axis 2: (-0.05, 0.63, -0.78) + Axis 3: (1.00, 0.06, -0.01) Rotation applied: x=71.0°, y=-47.3°, z=74.5°. diff --git a/950K/text/rot_176.txt b/950K/text/rot_176.txt index ef683f6d310e367feaf656a9c4569f3f3628fdd7..1fc3fa3a59d135fcd480c66c5db94022a332cc63 100644 --- a/950K/text/rot_176.txt +++ b/950K/text/rot_176.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-90.04, 8.67, 6.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-47.87, -1.04, 4.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.01, -0.96, 0.29) - Axis 2: (0.79, 0.18, 0.59) - Axis 3: (-0.62, 0.23, 0.75) + Axis 1: (-0.22, 0.30, 0.93) + Axis 2: (0.92, -0.26, 0.30) + Axis 3: (0.33, 0.92, -0.22) Rotation applied: x=-119.0°, y=-62.4°, z=162.0°. diff --git a/950K/text/rot_177.txt b/950K/text/rot_177.txt index 8344e2991d19d24a87d9b9565948e6d2f87ca3a5..972716f3e931d32c45d01a6d291f76b7ff95ad28 100644 --- a/950K/text/rot_177.txt +++ b/950K/text/rot_177.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (58.73, -65.18, 23.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (35.03, -30.34, 13.05) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.64, -0.74, -0.20) - Axis 2: (-0.73, 0.51, 0.46) - Axis 3: (0.24, -0.44, 0.86) + Axis 1: (-0.11, -0.20, 0.97) + Axis 2: (-0.51, 0.85, 0.12) + Axis 3: (0.86, 0.48, 0.19) Rotation applied: x=-125.7°, y=-73.4°, z=-54.9°. diff --git a/950K/text/rot_178.txt b/950K/text/rot_178.txt index 650804e73dd5aea411469a993d11cc8f374864e2..ae8bc80e567d1cad5f3816319d7c42bf3c7e563f 100644 --- a/950K/text/rot_178.txt +++ b/950K/text/rot_178.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-60.83, -8.07, 66.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-27.82, -5.71, 38.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.78, -0.18, 0.60) - Axis 2: (-0.50, -0.75, 0.42) - Axis 3: (0.37, -0.63, -0.68) + Axis 1: (0.14, -0.90, -0.42) + Axis 2: (0.84, 0.33, -0.44) + Axis 3: (0.53, -0.29, 0.80) Rotation applied: x=-5.6°, y=-40.2°, z=102.3°. diff --git a/950K/text/rot_179.txt b/950K/text/rot_179.txt index 6102d755623c28f0681460638a05fea88931ebf2..0fef96b317e3b418f0d0901c0cbfa2405fc71147 100644 --- a/950K/text/rot_179.txt +++ b/950K/text/rot_179.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-68.12, 48.80, 34.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-39.64, 22.85, 14.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.61, 0.57, 0.56) - Axis 2: (-0.51, 0.81, -0.27) - Axis 3: (0.61, 0.12, -0.79) + Axis 1: (-0.32, -0.44, 0.84) + Axis 2: (-0.48, 0.84, 0.26) + Axis 3: (0.82, 0.32, 0.48) Rotation applied: x=137.0°, y=-48.6°, z=-147.8°. diff --git a/950K/text/rot_18.txt b/950K/text/rot_18.txt index 16983584ed607549065e95bad926c45e17989bbf..31dd07f3bc9961beb65e1fd6294e11e270ae0820 100644 --- a/950K/text/rot_18.txt +++ b/950K/text/rot_18.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (35.16, -76.36, 34.11) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (21.07, -41.32, 12.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.46, 0.10, 0.88) - Axis 2: (0.24, 0.97, 0.01) - Axis 3: (0.85, -0.22, 0.48) + Axis 1: (-0.86, -0.22, -0.45) + Axis 2: (-0.02, -0.88, 0.47) + Axis 3: (-0.50, 0.41, 0.76) Rotation applied: x=122.6°, y=-20.9°, z=-1.6°. diff --git a/950K/text/rot_180.txt b/950K/text/rot_180.txt index dfc262c3494e4e75492a1954d93ce401d905282d..19f73888d1d2de1ea565e9570a98ccd310e36dac 100644 --- a/950K/text/rot_180.txt +++ b/950K/text/rot_180.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (46.40, 58.46, -51.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (27.97, 31.93, -22.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.61, 0.11, 0.78) - Axis 2: (0.00, 0.99, -0.14) - Axis 3: (0.79, -0.09, -0.61) + Axis 1: (-0.70, 0.50, 0.50) + Axis 2: (-0.12, -0.78, 0.62) + Axis 3: (0.70, 0.37, 0.61) Rotation applied: x=-69.2°, y=27.6°, z=-18.0°. diff --git a/950K/text/rot_181.txt b/950K/text/rot_181.txt index 49a9ac33d0526737904465f18c616eaedc0d2c45..b8d7836c4635cf17dc88deda17e4e11f4bbcc5d2 100644 --- a/950K/text/rot_181.txt +++ b/950K/text/rot_181.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-17.81, 25.90, -85.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-14.99, 12.47, -44.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.16, 0.22) - Axis 2: (0.12, 0.46, 0.88) - Axis 3: (-0.24, 0.87, -0.42) + Axis 1: (0.15, -0.99, 0.01) + Axis 2: (-0.11, -0.01, 0.99) + Axis 3: (0.98, 0.15, 0.11) Rotation applied: x=-127.6°, y=11.7°, z=109.7°. diff --git a/950K/text/rot_182.txt b/950K/text/rot_182.txt index 759783396cfa3bd95828f73c34b3d01070d0f0fe..75fd49389a45c24133c01b29cb074fda3f86091d 100644 --- a/950K/text/rot_182.txt +++ b/950K/text/rot_182.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (18.32, -88.85, 0.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (6.01, -47.56, 4.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.08, 0.72) - Axis 2: (0.61, -0.61, 0.51) - Axis 3: (-0.40, -0.79, -0.46) + Axis 1: (-0.61, -0.45, -0.65) + Axis 2: (0.59, -0.81, 0.02) + Axis 3: (0.54, 0.37, -0.76) Rotation applied: x=-24.9°, y=27.7°, z=-132.5°. diff --git a/950K/text/rot_183.txt b/950K/text/rot_183.txt index f0dc4ffe80b89bd36babe31a2743db9804efcff7..609ab4ef5af886828bf842edae0b512fea2db852 100644 --- a/950K/text/rot_183.txt +++ b/950K/text/rot_183.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (5.11, 69.00, 58.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (7.63, 38.08, 28.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.29, 0.51) - Axis 2: (0.47, 0.18, 0.86) - Axis 3: (-0.34, 0.94, -0.01) + Axis 1: (-0.52, 0.77, -0.37) + Axis 2: (-0.01, -0.43, -0.90) + Axis 3: (0.85, 0.47, -0.23) Rotation applied: x=67.4°, y=14.2°, z=109.4°. diff --git a/950K/text/rot_184.txt b/950K/text/rot_184.txt index 0cc88a34e6b5017d776e21ea18407192aae6308f..539597f0a2775a033c1bbeb4bfe6297eddc9ddac 100644 --- a/950K/text/rot_184.txt +++ b/950K/text/rot_184.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-46.37, 36.90, 68.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-29.32, 19.01, 33.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.82, -0.16, -0.55) - Axis 2: (-0.33, 0.91, 0.23) - Axis 3: (0.47, 0.37, -0.80) + Axis 1: (0.26, 0.73, -0.63) + Axis 2: (0.20, -0.69, -0.70) + Axis 3: (0.94, -0.06, 0.33) Rotation applied: x=96.2°, y=-41.4°, z=-130.6°. diff --git a/950K/text/rot_185.txt b/950K/text/rot_185.txt index 371a6ecc0da054ea93796cd078df202260c68d24..293272c5db9c4ef3f0cf3bc809e3d676c4f1ad9f 100644 --- a/950K/text/rot_185.txt +++ b/950K/text/rot_185.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (46.26, 13.57, 76.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.35, 10.17, 37.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.56, 0.55) - Axis 2: (-0.79, 0.42, -0.45) - Axis 3: (-0.02, 0.71, 0.71) + Axis 1: (-0.37, 0.81, 0.46) + Axis 2: (-0.46, 0.27, -0.85) + Axis 3: (0.81, 0.52, -0.28) Rotation applied: x=84.2°, y=-31.7°, z=97.0°. diff --git a/950K/text/rot_186.txt b/950K/text/rot_186.txt index e3ff7627f431643c126cf5a5e409feabbb5d4de5..3d56ca5f27495bdd74ced7e80f93486e531546c4 100644 --- a/950K/text/rot_186.txt +++ b/950K/text/rot_186.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-23.66, 87.14, 8.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-14.33, 44.86, 9.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, 0.23, -0.94) - Axis 2: (0.84, -0.53, 0.09) - Axis 3: (-0.48, -0.82, -0.32) + Axis 1: (-0.80, -0.52, -0.31) + Axis 2: (-0.45, 0.85, -0.26) + Axis 3: (-0.40, 0.07, 0.91) Rotation applied: x=-53.9°, y=-26.7°, z=47.5°. diff --git a/950K/text/rot_187.txt b/950K/text/rot_187.txt index b07bc31cb673417c7a1c71344778bb20b87a4d5c..a40000908fc363139e9f6c314a3aea4d916aa6d0 100644 --- a/950K/text/rot_187.txt +++ b/950K/text/rot_187.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-15.41, -87.75, -17.09) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-4.78, -47.69, -4.52) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, -0.19, 0.82) - Axis 2: (-0.48, 0.73, 0.48) - Axis 3: (0.69, 0.65, -0.30) + Axis 1: (-0.84, -0.27, 0.46) + Axis 2: (0.04, 0.83, 0.56) + Axis 3: (-0.54, 0.49, -0.69) Rotation applied: x=-80.3°, y=-29.6°, z=-144.3°. diff --git a/950K/text/rot_188.txt b/950K/text/rot_188.txt index 4c9c469db54a0321db47c7ba765042baa34522eb..8b73412cfb915be7d10cf74771a43421369fc2b5 100644 --- a/950K/text/rot_188.txt +++ b/950K/text/rot_188.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (37.59, -33.44, 75.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (19.32, -22.97, 37.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.89, 0.45) - Axis 2: (0.34, 0.41, -0.85) - Axis 3: (0.94, -0.19, 0.28) + Axis 1: (-0.99, -0.02, 0.10) + Axis 2: (-0.10, 0.13, -0.99) + Axis 3: (-0.00, 0.99, 0.13) Rotation applied: x=64.8°, y=-2.4°, z=-12.5°. diff --git a/950K/text/rot_189.txt b/950K/text/rot_189.txt index 1ee2768c744fcc7cb7493c786bf566f3f938bec0..9d2711345b4d95bea64c02401ad782bfafb5eb03 100644 --- a/950K/text/rot_189.txt +++ b/950K/text/rot_189.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (25.70, 52.94, 69.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.49, 31.76, 34.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.60, -0.26) - Axis 2: (0.59, 0.80, 0.11) - Axis 3: (-0.28, 0.07, 0.96) + Axis 1: (-0.49, -0.29, 0.82) + Axis 2: (0.65, 0.52, 0.56) + Axis 3: (0.59, -0.81, 0.06) Rotation applied: x=88.3°, y=-61.1°, z=-177.6°. diff --git a/950K/text/rot_19.txt b/950K/text/rot_19.txt index b52d017c4f48a7d17626889644a0e679afdd3c88..6c797113d340fbd795b1d8ab7eff9b063cfba3f0 100644 --- a/950K/text/rot_19.txt +++ b/950K/text/rot_19.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-81.86, 20.02, -33.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-40.93, 10.54, -23.05) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, 0.08, 0.90) - Axis 2: (-0.47, 0.83, -0.29) - Axis 3: (0.77, 0.55, 0.31) + Axis 1: (-0.51, -0.85, -0.14) + Axis 2: (-0.85, 0.52, -0.08) + Axis 3: (-0.14, -0.08, 0.99) Rotation applied: x=149.8°, y=21.0°, z=-130.2°. diff --git a/950K/text/rot_190.txt b/950K/text/rot_190.txt index 48698e68817b67fb8521e0fedd46c3d1c8f6fd0d..b2286c56bfe1a9674e4c784dbd9004e50343befd 100644 --- a/950K/text/rot_190.txt +++ b/950K/text/rot_190.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-32.52, -7.99, 84.31) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.15, -0.47, 46.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.70, -0.25) - Axis 2: (0.24, -0.53, 0.82) - Axis 3: (0.70, -0.48, -0.52) + Axis 1: (-0.75, 0.65, 0.12) + Axis 2: (-0.29, -0.49, 0.82) + Axis 3: (0.59, 0.58, 0.56) Rotation applied: x=24.6°, y=-21.7°, z=134.4°. diff --git a/950K/text/rot_191.txt b/950K/text/rot_191.txt index 513acbc95dbaaa8fc093ff9816067d19a8c70ee2..016929ab4ed1a2bcc114cac448f715915013da19 100644 --- a/950K/text/rot_191.txt +++ b/950K/text/rot_191.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (36.11, -64.12, 53.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (19.02, -37.47, 23.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, 0.57, 0.82) - Axis 2: (0.35, 0.78, -0.53) - Axis 3: (0.94, -0.27, 0.22) + Axis 1: (-0.99, -0.10, 0.01) + Axis 2: (0.07, -0.58, 0.81) + Axis 3: (-0.08, 0.80, 0.59) Rotation applied: x=93.6°, y=-0.5°, z=-9.9°. diff --git a/950K/text/rot_192.txt b/950K/text/rot_192.txt index aecd2ca86016f34be125841c8c1c29c5ee7a4bd5..9c5eb1662712ed198cf7141ca2c7a21867ae2678 100644 --- a/950K/text/rot_192.txt +++ b/950K/text/rot_192.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-1.68, 36.03, -83.24) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-6.67, 18.94, -43.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.03, 0.10) - Axis 2: (0.10, 0.35, 0.93) - Axis 3: (0.01, -0.94, 0.35) + Axis 1: (0.05, 1.00, 0.08) + Axis 2: (0.23, 0.07, -0.97) + Axis 3: (0.97, -0.07, 0.23) Rotation applied: x=-135.4°, y=7.8°, z=96.5°. diff --git a/950K/text/rot_193.txt b/950K/text/rot_193.txt index f4bd690be7607ad8f58bf32b186d6e385be70814..93dcc2b65391f7617dce5479c5686c20ef843659 100644 --- a/950K/text/rot_193.txt +++ b/950K/text/rot_193.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (18.56, -27.42, 84.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (4.84, -12.07, 46.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, 0.37, 0.25) - Axis 2: (0.40, 0.41, 0.82) - Axis 3: (-0.20, -0.83, 0.52) + Axis 1: (-0.34, -0.93, 0.11) + Axis 2: (0.56, -0.10, 0.83) + Axis 3: (0.76, -0.34, -0.55) Rotation applied: x=25.0°, y=-21.6°, z=-114.7°. diff --git a/950K/text/rot_194.txt b/950K/text/rot_194.txt index 132e66b529c6ade19f3ab354756caa95f39855fd..1733761bf839b5595f408d2c4b6db1f2838c474e 100644 --- a/950K/text/rot_194.txt +++ b/950K/text/rot_194.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-20.45, 6.14, -88.17) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-5.38, 4.99, -47.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.24, 0.14) - Axis 2: (-0.27, 0.73, -0.63) - Axis 3: (-0.05, 0.64, 0.77) + Axis 1: (-0.14, 0.90, 0.42) + Axis 2: (-0.53, 0.29, -0.79) + Axis 3: (0.84, 0.33, -0.43) Rotation applied: x=-146.9°, y=39.5°, z=-73.6°. diff --git a/950K/text/rot_195.txt b/950K/text/rot_195.txt index efa59878d37d8ccbed31b3e88ce8b73bdb66414d..2a19d153920747180f04f599ff74cbd684e97f90 100644 --- a/950K/text/rot_195.txt +++ b/950K/text/rot_195.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (46.34, 53.79, 56.47) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (27.82, 23.89, 31.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.79, -0.16) - Axis 2: (0.01, -0.19, -0.98) - Axis 3: (0.80, 0.58, -0.10) + Axis 1: (-0.72, -0.46, 0.52) + Axis 2: (0.12, 0.66, 0.75) + Axis 3: (-0.68, 0.60, -0.42) Rotation applied: x=25.9°, y=16.4°, z=26.7°. diff --git a/950K/text/rot_196.txt b/950K/text/rot_196.txt index c8fb55e999a076be087fd1cc1a1bc3aafcbc983c..928df449c3f42cba6c7b55019137b8aa361397b7 100644 --- a/950K/text/rot_196.txt +++ b/950K/text/rot_196.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (86.38, 8.09, 26.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (44.96, 10.02, 13.99) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.17, -0.98, -0.04) - Axis 2: (0.88, 0.17, -0.45) - Axis 3: (0.45, 0.04, 0.89) + Axis 1: (0.04, -0.06, 1.00) + Axis 2: (0.99, -0.16, -0.04) + Axis 3: (0.16, 0.99, 0.05) Rotation applied: x=-158.7°, y=-74.5°, z=27.7°. diff --git a/950K/text/rot_197.txt b/950K/text/rot_197.txt index 03acf5cb4e8109e0a8213291555c83075eecabd1..3f55f6d1f5eca78ebd275cebb35cbc7b1dae7abf 100644 --- a/950K/text/rot_197.txt +++ b/950K/text/rot_197.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-60.07, -31.89, -60.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-34.49, -11.77, -31.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.41, 0.91, 0.02) - Axis 2: (0.91, 0.41, -0.04) - Axis 3: (0.05, -0.00, 1.00) + Axis 1: (-0.35, -0.16, 0.92) + Axis 2: (0.66, 0.65, 0.37) + Axis 3: (0.66, -0.74, 0.12) Rotation applied: x=-100.3°, y=77.4°, z=66.7°. diff --git a/950K/text/rot_198.txt b/950K/text/rot_198.txt index 641683b58598f4de6336f193ddc026a624b62f1c..71cd152fe643b735b4823d3aac0e6535b8b5831c 100644 --- a/950K/text/rot_198.txt +++ b/950K/text/rot_198.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-0.44, 30.50, -85.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (2.67, 20.78, -43.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.76, -0.34) - Axis 2: (0.55, -0.64, 0.53) - Axis 3: (0.62, -0.11, -0.78) + Axis 1: (-0.79, 0.39, 0.48) + Axis 2: (0.41, -0.26, 0.88) + Axis 3: (0.46, 0.89, 0.04) Rotation applied: x=-110.9°, y=37.2°, z=-10.2°. diff --git a/950K/text/rot_199.txt b/950K/text/rot_199.txt index 4022cd6320d46f3bd8356a3b693527bc3e1eed3c..7977450c8ae723b935a09799c2a4fc7b9d12201e 100644 --- a/950K/text/rot_199.txt +++ b/950K/text/rot_199.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (34.99, -23.95, -80.20) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (13.10, -13.54, -44.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, -0.08, -0.32) - Axis 2: (-0.23, 0.86, 0.46) - Axis 3: (0.23, 0.50, -0.83) + Axis 1: (-0.13, -0.82, 0.55) + Axis 2: (-0.60, 0.51, 0.62) + Axis 3: (0.79, 0.25, 0.56) Rotation applied: x=-162.2°, y=48.9°, z=84.4°. diff --git a/950K/text/rot_2.txt b/950K/text/rot_2.txt index 06dbe921fe40fae3f62eeb2e959074f0996a84f3..49063225d8ae4fadf54c9ebd2d76e2c2675e06bd 100644 --- a/950K/text/rot_2.txt +++ b/950K/text/rot_2.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (7.40, -8.63, -90.00) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (5.71, -10.00, -46.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.25, -0.95, 0.18) - Axis 2: (-0.74, -0.07, 0.67) - Axis 3: (0.63, 0.30, 0.72) + Axis 1: (-0.89, -0.28, -0.37) + Axis 2: (-0.30, -0.25, 0.92) + Axis 3: (-0.35, 0.93, 0.14) Rotation applied: x=-125.3°, y=32.8°, z=-150.2°. diff --git a/950K/text/rot_20.txt b/950K/text/rot_20.txt index 6d2fd468fe26bfb293c97b5247f409909a6c5fa6..00a70afd7a3f7ece50eb0dfc1c0e836d8f37c74f 100644 --- a/950K/text/rot_20.txt +++ b/950K/text/rot_20.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (42.91, -76.58, -22.91) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (17.86, -42.18, -14.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.23, -0.51) - Axis 2: (0.04, -0.93, 0.36) - Axis 3: (-0.56, 0.27, 0.78) + Axis 1: (-0.50, -0.16, 0.85) + Axis 2: (-0.53, 0.83, -0.16) + Axis 3: (0.68, 0.53, 0.50) Rotation applied: x=102.7°, y=63.6°, z=-13.4°. diff --git a/950K/text/rot_200.txt b/950K/text/rot_200.txt index a93909f4dfe693a02a2f7dcde42d700b3fa77e88..49ff80ec68e159df78069b52498560dc912f446f 100644 --- a/950K/text/rot_200.txt +++ b/950K/text/rot_200.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (28.72, 47.90, -71.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (18.86, 28.07, -34.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, -0.41, -0.62) - Axis 2: (0.19, -0.90, 0.38) - Axis 3: (0.72, -0.14, -0.68) + Axis 1: (-0.72, 0.52, 0.46) + Axis 2: (0.10, -0.58, 0.81) + Axis 3: (0.69, 0.63, 0.37) Rotation applied: x=-89.1°, y=30.3°, z=-17.9°. diff --git a/950K/text/rot_201.txt b/950K/text/rot_201.txt index 64335ef19268e03dcc5fb949441b44ebd572d702..c8117e916b62293f2eb8b09442947da3e11f7536 100644 --- a/950K/text/rot_201.txt +++ b/950K/text/rot_201.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-63.82, -64.47, -0.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-29.57, -37.97, -1.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.65, 0.11) - Axis 2: (0.52, 0.49, 0.70) - Axis 3: (0.41, 0.58, -0.70) + Axis 1: (-0.16, -0.31, 0.94) + Axis 2: (0.85, 0.43, 0.29) + Axis 3: (-0.50, 0.85, 0.19) Rotation applied: x=-163.2°, y=-54.5°, z=-109.7°. diff --git a/950K/text/rot_202.txt b/950K/text/rot_202.txt index d1d2bace5ad99d91710c9fc0c00965236fd0b268..849a8b5a55a4c9199a716b695e27c0aa30ac5aa6 100644 --- a/950K/text/rot_202.txt +++ b/950K/text/rot_202.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (8.25, -66.08, 61.61) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (10.11, -34.44, 32.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, -0.15, 0.06) - Axis 2: (-0.15, 0.99, 0.02) - Axis 3: (0.06, -0.01, 1.00) + Axis 1: (-0.03, 0.41, 0.91) + Axis 2: (0.17, 0.90, -0.40) + Axis 3: (0.99, -0.14, 0.09) Rotation applied: x=82.5°, y=-75.0°, z=53.8°. diff --git a/950K/text/rot_203.txt b/950K/text/rot_203.txt index 3812cf2ad13e492ddc3fdd7d8149e97159aa7774..06b0df29b7e90fe0db94c0515f49a5a3df9a8196 100644 --- a/950K/text/rot_203.txt +++ b/950K/text/rot_203.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (30.15, 54.37, 66.07) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (14.53, 33.27, 31.61) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.31, 0.76, -0.57) - Axis 2: (0.85, 0.49, 0.19) - Axis 3: (0.43, -0.42, -0.80) + Axis 1: (-0.74, 0.16, 0.65) + Axis 2: (0.66, 0.34, 0.67) + Axis 3: (0.12, -0.93, 0.36) Rotation applied: x=99.5°, y=-41.7°, z=147.2°. diff --git a/950K/text/rot_204.txt b/950K/text/rot_204.txt index 8df5b75f81b6161fff1ecbb3e355ed98c7a43fe0..3536c68d993143986cd2db2fad39bb26a61199fe 100644 --- a/950K/text/rot_204.txt +++ b/950K/text/rot_204.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-47.12, -23.14, -73.98) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-24.52, -6.74, -40.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.94, 0.31) - Axis 2: (0.96, -0.05, 0.29) - Axis 3: (-0.26, 0.33, 0.91) + Axis 1: (-0.64, 0.34, 0.69) + Axis 2: (0.76, 0.40, 0.51) + Axis 3: (0.10, -0.85, 0.51) Rotation applied: x=-165.5°, y=59.4°, z=-25.2°. diff --git a/950K/text/rot_205.txt b/950K/text/rot_205.txt index 99b21248a80012fbb291d5a1aaa5ed75c044b653..56aa8ba0cbafa44a7d0e56f786ffc7fdd7bb3a14 100644 --- a/950K/text/rot_205.txt +++ b/950K/text/rot_205.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-52.96, -73.47, -5.15) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-32.35, -35.39, -4.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.71, 0.62, -0.34) - Axis 2: (0.67, 0.45, -0.59) - Axis 3: (0.22, 0.65, 0.73) + Axis 1: (-0.10, 0.41, 0.91) + Axis 2: (0.42, 0.84, -0.33) + Axis 3: (0.90, -0.35, 0.26) Rotation applied: x=65.8°, y=60.7°, z=-109.3°. diff --git a/950K/text/rot_206.txt b/950K/text/rot_206.txt index 5b304627b9edc7bf9852c238d4a753daabb5ac73..9db03f1a568aad576b5f46ac0088005b9f034046 100644 --- a/950K/text/rot_206.txt +++ b/950K/text/rot_206.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-79.60, 39.86, -17.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-42.71, 21.94, -3.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.19, 0.98) - Axis 2: (0.96, 0.28, -0.01) - Axis 3: (-0.28, 0.94, -0.20) + Axis 1: (-0.16, -0.97, 0.20) + Axis 2: (0.92, -0.07, 0.39) + Axis 3: (-0.36, 0.25, 0.90) Rotation applied: x=-54.1°, y=4.0°, z=94.4°. diff --git a/950K/text/rot_207.txt b/950K/text/rot_207.txt index 5b301c414cfe73ed66bffd6ba60303b07c3f3c27..cecb40b9ae6edb5e6282b94d97e3ec1ef51e03ff 100644 --- a/950K/text/rot_207.txt +++ b/950K/text/rot_207.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (66.19, -5.17, -61.82) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (38.18, -5.60, -28.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.50, 0.55, -0.67) - Axis 2: (0.84, 0.51, -0.20) - Axis 3: (-0.23, 0.66, 0.71) + Axis 1: (0.16, 0.81, 0.57) + Axis 2: (0.64, 0.35, -0.68) + Axis 3: (0.75, -0.47, 0.47) Rotation applied: x=-77.0°, y=34.5°, z=-81.8°. diff --git a/950K/text/rot_208.txt b/950K/text/rot_208.txt index 881df4421df004ffad9766865e045d9ccb02e762..c1a24bc75d61e89afb4bc4c121166c88cbad6a69 100644 --- a/950K/text/rot_208.txt +++ b/950K/text/rot_208.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (55.34, 14.99, 70.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (24.62, 9.45, 40.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.20, 0.53) - Axis 2: (0.45, 0.80, 0.40) - Axis 3: (-0.34, 0.57, -0.75) + Axis 1: (0.13, -0.86, 0.49) + Axis 2: (0.79, 0.39, 0.47) + Axis 3: (0.60, -0.33, -0.73) Rotation applied: x=-1.1°, y=-45.1°, z=-78.8°. diff --git a/950K/text/rot_209.txt b/950K/text/rot_209.txt index 7825b9e52d0ac622a976942fbca7d6229c44408c..eef2fce95f756e42c388bb2af69c65c0faad35c6 100644 --- a/950K/text/rot_209.txt +++ b/950K/text/rot_209.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-84.64, 31.16, -9.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-46.25, 11.28, -7.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.93, -0.29) - Axis 2: (0.55, -0.38, 0.75) - Axis 3: (0.80, -0.02, -0.60) + Axis 1: (-0.49, -0.12, 0.86) + Axis 2: (0.71, -0.63, 0.31) + Axis 3: (-0.51, -0.76, -0.40) Rotation applied: x=-174.1°, y=-44.0°, z=-166.2°. diff --git a/950K/text/rot_21.txt b/950K/text/rot_21.txt index aaed7d3517e690a364077440c8317d1c1af9161b..ca327f2d46b5d747d4fc584990a5f76e5831721c 100644 --- a/950K/text/rot_21.txt +++ b/950K/text/rot_21.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (75.29, 49.40, 10.98) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (39.79, 24.59, 11.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.00, -0.33, 0.94) - Axis 2: (0.21, 0.92, 0.33) - Axis 3: (0.98, -0.20, -0.07) + Axis 1: (-0.79, 0.57, 0.23) + Axis 2: (0.57, 0.82, -0.06) + Axis 3: (0.22, -0.08, 0.97) Rotation applied: x=-34.7°, y=1.3°, z=-25.1°. diff --git a/950K/text/rot_210.txt b/950K/text/rot_210.txt index 72b28a3de029f3904982a88657c8d0449e2fe3f1..51811b2b00789dfe4e16ff65dc71f3eed32073d7 100644 --- a/950K/text/rot_210.txt +++ b/950K/text/rot_210.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (65.00, 1.19, -63.27) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (31.47, 4.88, -36.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.49, 0.77, -0.40) - Axis 2: (0.12, -0.39, -0.91) - Axis 3: (0.86, 0.50, -0.10) + Axis 1: (-0.74, -0.60, -0.31) + Axis 2: (-0.61, 0.39, 0.69) + Axis 3: (0.29, -0.70, 0.65) Rotation applied: x=-166.3°, y=-2.4°, z=41.2°. diff --git a/950K/text/rot_211.txt b/950K/text/rot_211.txt index c9e1d642e4c727f9a4d95ec65b61e7f0263e47b3..efb73b2c695a617f05892d4abe6d889c06f04587 100644 --- a/950K/text/rot_211.txt +++ b/950K/text/rot_211.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (20.84, -20.24, -85.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.97, -5.18, -46.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.13, 0.97, -0.19) - Axis 2: (-0.51, -0.23, -0.83) - Axis 3: (0.85, 0.01, -0.53) + Axis 1: (-0.99, -0.09, 0.12) + Axis 2: (0.06, 0.51, 0.86) + Axis 3: (-0.13, 0.85, -0.50) Rotation applied: x=-151.4°, y=21.5°, z=10.8°. diff --git a/950K/text/rot_212.txt b/950K/text/rot_212.txt index 374edf7d064409fe2f6e52e13a6e823502bed033..bf080642a7ee8ebe5ea9f465fbadb99b1d2c9d17 100644 --- a/950K/text/rot_212.txt +++ b/950K/text/rot_212.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (47.91, 44.30, 63.03) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (24.95, 18.72, 36.67) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.85, 0.53) - Axis 2: (-0.21, 0.52, 0.83) - Axis 3: (0.98, 0.09, 0.19) + Axis 1: (-0.97, 0.13, 0.19) + Axis 2: (0.22, 0.76, 0.61) + Axis 3: (0.06, -0.64, 0.77) Rotation applied: x=6.2°, y=-4.9°, z=-7.4°. diff --git a/950K/text/rot_213.txt b/950K/text/rot_213.txt index 9138ff65614ce5d8ba70a3168ee7b8ab3e424c15..b12297cd91fc26bb513087c11a65b99e1b2af2ed 100644 --- a/950K/text/rot_213.txt +++ b/950K/text/rot_213.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (72.90, 40.80, -35.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (41.37, 20.41, -13.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, -0.27, 0.84) - Axis 2: (0.41, 0.91, 0.06) - Axis 3: (0.78, -0.32, -0.55) + Axis 1: (0.51, -0.67, -0.53) + Axis 2: (-0.51, -0.74, 0.44) + Axis 3: (0.69, -0.04, 0.72) Rotation applied: x=-55.8°, y=26.0°, z=-36.0°. diff --git a/950K/text/rot_214.txt b/950K/text/rot_214.txt index 11795e84716141f37aaa6f8e62cefd3e52c734e4..8af914d6a1e69ca93ce0a34a2805115aad9ac6bd 100644 --- a/950K/text/rot_214.txt +++ b/950K/text/rot_214.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (31.67, -24.57, 81.38) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (21.06, -9.21, 42.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.71, 0.13) - Axis 2: (-0.70, 0.63, -0.34) - Axis 3: (-0.16, 0.33, 0.93) + Axis 1: (-0.46, 0.55, 0.70) + Axis 2: (-0.31, 0.64, -0.70) + Axis 3: (0.84, 0.54, 0.12) Rotation applied: x=61.7°, y=-55.1°, z=111.5°. diff --git a/950K/text/rot_215.txt b/950K/text/rot_215.txt index e2fae39876fc231328e6bd75fc853c0e51b6f9e0..cd72280ed755b0cb984694539668ec1154adac42 100644 --- a/950K/text/rot_215.txt +++ b/950K/text/rot_215.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-75.37, 8.82, 49.71) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-42.16, 0.32, 23.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.79, -0.50) - Axis 2: (-0.88, 0.46, -0.11) - Axis 3: (-0.32, -0.41, 0.86) + Axis 1: (0.10, -0.55, 0.83) + Axis 2: (0.77, -0.49, -0.41) + Axis 3: (0.63, 0.68, 0.37) Rotation applied: x=121.2°, y=-52.5°, z=-106.1°. diff --git a/950K/text/rot_216.txt b/950K/text/rot_216.txt index 2b8621fd4a363c49eb32d585306f4d0d10056ad7..1e74169314159f6e13bc31ddd24eb80f3c7f56f2 100644 --- a/950K/text/rot_216.txt +++ b/950K/text/rot_216.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (45.93, -75.02, 22.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (20.04, -40.96, 15.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.23, 0.58) - Axis 2: (-0.63, 0.27, -0.73) - Axis 3: (-0.01, 0.94, 0.35) + Axis 1: (-0.24, -0.73, -0.64) + Axis 2: (0.80, -0.53, 0.30) + Axis 3: (0.55, 0.44, -0.71) Rotation applied: x=-7.2°, y=24.7°, z=-103.7°. diff --git a/950K/text/rot_217.txt b/950K/text/rot_217.txt index c97b607ea0f8883fda9c1a9bc2ec4eb3c7b3c76e..163d8fc6bca4e6e92c0e74106abcb16446627b01 100644 --- a/950K/text/rot_217.txt +++ b/950K/text/rot_217.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (61.14, 47.78, -47.00) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.67, 25.21, -29.33) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.03, -0.73) - Axis 2: (0.71, -0.21, -0.67) - Axis 3: (0.17, 0.98, -0.12) + Axis 1: (0.14, -0.97, -0.19) + Axis 2: (0.90, 0.20, -0.38) + Axis 3: (0.41, -0.12, 0.90) Rotation applied: x=170.7°, y=4.2°, z=93.7°. diff --git a/950K/text/rot_218.txt b/950K/text/rot_218.txt index cc6a4b1779de72a728295b3c01029c218dfc7df9..5fed217fb597e7096bdc8fa6bf3dcd0e3ce674d3 100644 --- a/950K/text/rot_218.txt +++ b/950K/text/rot_218.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (3.86, -13.97, 89.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-1.08, -12.20, 46.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.48, 0.86, 0.18) - Axis 2: (0.60, -0.18, -0.78) - Axis 3: (0.64, -0.48, 0.60) + Axis 1: (-0.84, 0.50, -0.21) + Axis 2: (-0.10, 0.24, 0.97) + Axis 3: (0.53, 0.83, -0.15) Rotation applied: x=52.2°, y=-23.6°, z=-42.0°. diff --git a/950K/text/rot_219.txt b/950K/text/rot_219.txt index 6c09e7c72938ac31fb67d84adadfaeff826e50d8..63e13227149b8b94eb4b04b5b33e823a13482e8c 100644 --- a/950K/text/rot_219.txt +++ b/950K/text/rot_219.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-2.25, -68.43, 59.51) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-3.40, -39.52, 27.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, 0.56, 0.76) - Axis 2: (0.69, 0.41, -0.60) - Axis 3: (0.65, -0.72, 0.26) + Axis 1: (-0.89, 0.46, 0.01) + Axis 2: (-0.23, -0.45, 0.86) + Axis 3: (0.40, 0.76, 0.50) Rotation applied: x=88.1°, y=-2.0°, z=-43.0°. diff --git a/950K/text/rot_22.txt b/950K/text/rot_22.txt index 0910ac0dafd19389822686ff3156172c3ef210a4..0056f65d16308a3ca3a4ea4d40ce29cae2bbc63e 100644 --- a/950K/text/rot_22.txt +++ b/950K/text/rot_22.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (21.69, 19.35, -85.93) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.07, 15.44, -44.69) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.91, 0.18) - Axis 2: (-0.47, -0.01, -0.88) - Axis 3: (0.80, 0.41, -0.44) + Axis 1: (-0.93, -0.36, 0.02) + Axis 2: (-0.03, 0.15, 0.99) + Axis 3: (-0.36, 0.92, -0.15) Rotation applied: x=-129.8°, y=12.8°, z=31.7°. diff --git a/950K/text/rot_220.txt b/950K/text/rot_220.txt index e33c53b81a1d30b15890b1d04cfc6e1659f821a8..903986972c93d20e8ebddf00121cecf8d65f540f 100644 --- a/950K/text/rot_220.txt +++ b/950K/text/rot_220.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-65.50, 22.00, -58.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-37.12, 6.53, -29.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.86, 0.26) - Axis 2: (0.20, 0.19, 0.96) - Axis 3: (0.88, -0.47, -0.09) + Axis 1: (-0.70, 0.53, 0.48) + Axis 2: (0.38, -0.30, 0.88) + Axis 3: (0.61, 0.79, 0.01) Rotation applied: x=-128.4°, y=-18.1°, z=155.6°. diff --git a/950K/text/rot_221.txt b/950K/text/rot_221.txt index 50ab9fa99386dc9d7ec761d844c07f3ddbe40e2d..aaa16cc35c3e082377876ed9266d08bf2d385def 100644 --- a/950K/text/rot_221.txt +++ b/950K/text/rot_221.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-62.26, -55.43, -35.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-30.95, -33.49, -15.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, 0.68, -0.66) - Axis 2: (-0.01, -0.70, -0.72) - Axis 3: (0.95, 0.22, -0.23) + Axis 1: (-0.86, 0.11, 0.50) + Axis 2: (0.49, 0.46, 0.74) + Axis 3: (0.15, -0.88, 0.45) Rotation applied: x=-99.4°, y=-27.0°, z=-169.9°. diff --git a/950K/text/rot_222.txt b/950K/text/rot_222.txt index ee9cb1d28894460d3eb85f5a24f01a4bba75edee..ce1fc035a2a0ada88d35d76664cc54a2aca5feae 100644 --- a/950K/text/rot_222.txt +++ b/950K/text/rot_222.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (41.10, -14.13, 79.63) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (25.77, -3.65, 40.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, -0.71, 0.28) - Axis 2: (-0.76, 0.56, -0.33) - Axis 3: (-0.07, 0.42, 0.90) + Axis 1: (-0.40, 0.61, 0.68) + Axis 2: (-0.41, 0.55, -0.73) + Axis 3: (0.82, 0.58, -0.03) Rotation applied: x=74.6°, y=-50.8°, z=103.5°. diff --git a/950K/text/rot_223.txt b/950K/text/rot_223.txt index fcacac08c432d6b0a90457786a0aecd7a6bfc9d0..af401f9089c0d86afc9c24edd37069bdb08c9aef 100644 --- a/950K/text/rot_223.txt +++ b/950K/text/rot_223.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-37.38, 69.62, -44.56) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-23.72, 37.16, -19.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.07, 0.77) - Axis 2: (0.76, -0.12, 0.63) - Axis 3: (-0.14, -0.99, -0.02) + Axis 1: (-0.47, -0.84, -0.27) + Axis 2: (0.39, -0.47, 0.79) + Axis 3: (0.79, -0.26, -0.55) Rotation applied: x=-91.7°, y=-14.1°, z=77.3°. diff --git a/950K/text/rot_224.txt b/950K/text/rot_224.txt index 41b698ef98a53a2c6c60e01b422a31fc0e23ce22..440d6475b881b9842f9bb5eb649115b468d5003c 100644 --- a/950K/text/rot_224.txt +++ b/950K/text/rot_224.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (17.64, 73.49, -50.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (5.55, 41.78, -23.26) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, 0.49, 0.62) - Axis 2: (-0.43, 0.46, -0.78) - Axis 3: (0.67, 0.74, 0.07) + Axis 1: (-0.80, -0.46, -0.38) + Axis 2: (-0.10, -0.53, 0.85) + Axis 3: (-0.59, 0.71, 0.37) Rotation applied: x=-104.1°, y=-17.6°, z=46.1°. diff --git a/950K/text/rot_225.txt b/950K/text/rot_225.txt index b2f539ba168d87e00f641d4740e25dcd4ef12149..53ad9fa352e04f8609697a0075ba8d134c0f7126 100644 --- a/950K/text/rot_225.txt +++ b/950K/text/rot_225.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-41.03, 53.51, 60.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-26.52, 25.19, 31.31) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.59, -0.11) - Axis 2: (-0.59, 0.80, -0.04) - Axis 3: (-0.11, -0.04, 0.99) + Axis 1: (0.17, -0.37, 0.92) + Axis 2: (-0.29, 0.87, 0.40) + Axis 3: (0.94, 0.33, -0.04) Rotation applied: x=91.7°, y=-73.4°, z=-107.3°. diff --git a/950K/text/rot_226.txt b/950K/text/rot_226.txt index 6ddc62b4cbab027b861c9a9270a821442db6abe2..f89f444aa8969184061f804eacea0f9eb7dd782d 100644 --- a/950K/text/rot_226.txt +++ b/950K/text/rot_226.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (47.58, 69.91, -32.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.01, 37.16, -12.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.03, -0.86) - Axis 2: (0.05, -1.00, -0.07) - Axis 3: (0.86, 0.08, -0.51) + Axis 1: (-0.78, 0.36, 0.51) + Axis 2: (-0.13, -0.89, 0.43) + Axis 3: (0.61, 0.27, 0.75) Rotation applied: x=-54.8°, y=23.9°, z=-8.4°. diff --git a/950K/text/rot_227.txt b/950K/text/rot_227.txt index 907f729a4ee472645d7879452fbd759f8c67cba0..1dc4a9e5675a2c14dce292b29c1b953ce37beba9 100644 --- a/950K/text/rot_227.txt +++ b/950K/text/rot_227.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (60.63, 35.29, 57.52) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.13, 18.11, 34.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.17, 0.72) - Axis 2: (0.18, 0.90, 0.38) - Axis 3: (0.71, -0.39, 0.58) + Axis 1: (-0.58, 0.74, -0.35) + Axis 2: (0.66, 0.67, 0.33) + Axis 3: (-0.48, 0.04, 0.88) Rotation applied: x=-14.9°, y=-35.2°, z=-45.8°. diff --git a/950K/text/rot_228.txt b/950K/text/rot_228.txt index 4c22241d22c2ac3f86bf1231839f090da26ab2c9..913b0bf69156150331191afcd58c5b815055f2bc 100644 --- a/950K/text/rot_228.txt +++ b/950K/text/rot_228.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-42.64, -76.12, 24.86) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-22.94, -38.07, 18.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.11, 0.43, 0.90) - Axis 2: (-0.26, 0.86, -0.44) - Axis 3: (0.96, 0.28, -0.02) + Axis 1: (-0.98, 0.10, -0.19) + Axis 2: (0.12, 0.99, -0.09) + Axis 3: (0.18, -0.11, -0.98) Rotation applied: x=-26.3°, y=-2.2°, z=-177.4°. diff --git a/950K/text/rot_229.txt b/950K/text/rot_229.txt index 88d63f04aa288c11a68272ebaf477f10e541f406..1fd8ade5103f741999b2dea102ba906beaca3563 100644 --- a/950K/text/rot_229.txt +++ b/950K/text/rot_229.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (7.35, -84.70, 31.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (3.99, -42.59, 22.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.05, 0.41, 0.91) - Axis 2: (0.75, -0.59, 0.30) - Axis 3: (0.66, 0.70, -0.28) + Axis 1: (-0.92, -0.38, 0.10) + Axis 2: (-0.39, 0.92, -0.07) + Axis 3: (0.07, 0.10, 0.99) Rotation applied: x=-30.5°, y=-18.6°, z=-147.8°. diff --git a/950K/text/rot_23.txt b/950K/text/rot_23.txt index dfa1d8476c0f37eebde7fd613c0813400e583b86..f5ef6ef5bda4674509a2597a35632228598f54fb 100644 --- a/950K/text/rot_23.txt +++ b/950K/text/rot_23.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-74.80, -37.51, 35.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-36.39, -21.46, 23.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.56, -0.21, 0.80) - Axis 2: (0.39, 0.92, -0.03) - Axis 3: (0.73, -0.34, -0.60) + Axis 1: (-0.50, 0.70, 0.51) + Axis 2: (0.81, 0.58, -0.00) + Axis 3: (0.30, -0.41, 0.86) Rotation applied: x=-40.1°, y=-42.2°, z=138.9°. diff --git a/950K/text/rot_230.txt b/950K/text/rot_230.txt index aa27e0bb0e83624b3a71a092e6cff581b8165969..d05013a562485731ade6b228bc3085f1972fe82f 100644 --- a/950K/text/rot_230.txt +++ b/950K/text/rot_230.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (46.26, 70.01, 34.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (26.54, 38.03, 12.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.29, -0.19, 0.94) - Axis 2: (-0.93, -0.16, -0.32) - Axis 3: (-0.21, 0.97, 0.13) + Axis 1: (-0.59, 0.81, -0.00) + Axis 2: (-0.62, -0.46, -0.63) + Axis 3: (0.51, 0.37, -0.77) Rotation applied: x=107.8°, y=3.3°, z=110.8°. diff --git a/950K/text/rot_231.txt b/950K/text/rot_231.txt index 1bac1ed634d65aa9beb846d9efb581674b033e62..ec8d18732d8829a20d670253a701cb0eedc8e3ca 100644 --- a/950K/text/rot_231.txt +++ b/950K/text/rot_231.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (29.18, 12.07, 85.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (19.76, 2.73, 43.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.58, 0.25) - Axis 2: (-0.09, -0.49, 0.87) - Axis 3: (0.63, 0.65, 0.43) + Axis 1: (0.59, 0.81, 0.02) + Axis 2: (0.08, -0.03, -1.00) + Axis 3: (0.80, -0.59, 0.08) Rotation applied: x=54.3°, y=-12.2°, z=42.1°. diff --git a/950K/text/rot_232.txt b/950K/text/rot_232.txt index 8cee130569926e9decf79c008a75767ca21c50cd..71c88854b7f937af713381398c0991de8b685750 100644 --- a/950K/text/rot_232.txt +++ b/950K/text/rot_232.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-7.73, 64.60, -63.22) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (0.68, 32.04, -35.93) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.43, 0.44) - Axis 2: (-0.40, -0.90, 0.16) - Axis 3: (0.47, -0.05, 0.88) + Axis 1: (0.61, 0.33, 0.72) + Axis 2: (-0.10, 0.93, -0.34) + Axis 3: (0.79, -0.14, -0.60) Rotation applied: x=172.8°, y=61.6°, z=-157.0°. diff --git a/950K/text/rot_233.txt b/950K/text/rot_233.txt index 30977d73e2b4080ce887e1a4663ac33323bca63e..0428a06d807c88647d000d3742348cac19030314 100644 --- a/950K/text/rot_233.txt +++ b/950K/text/rot_233.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (69.83, -38.52, 43.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (33.12, -22.71, 26.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.44, 0.58) - Axis 2: (0.55, 0.21, 0.81) - Axis 3: (-0.48, 0.87, 0.10) + Axis 1: (-0.21, 0.87, 0.44) + Axis 2: (0.89, -0.02, 0.46) + Axis 3: (0.41, 0.49, -0.77) Rotation applied: x=-0.5°, y=10.8°, z=-74.2°. diff --git a/950K/text/rot_234.txt b/950K/text/rot_234.txt index 17fb15cfb546242cd094547e415e64b1dc8cfcbe..9b766f044a26386c71ebcfdeda34778d055491db 100644 --- a/950K/text/rot_234.txt +++ b/950K/text/rot_234.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (63.61, 54.78, 34.41) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (37.49, 26.34, 14.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.43, 0.65) - Axis 2: (0.69, -0.07, 0.72) - Axis 3: (-0.35, -0.90, 0.26) + Axis 1: (-0.01, -0.85, 0.53) + Axis 2: (0.53, 0.44, 0.73) + Axis 3: (0.85, -0.28, -0.44) Rotation applied: x=80.1°, y=28.4°, z=71.6°. diff --git a/950K/text/rot_235.txt b/950K/text/rot_235.txt index 06c8f232edf9f696c1c850f0be05d96f54e2a16f..bbe817ae18d31283d7313e69418aa0e4bd8be8ae 100644 --- a/950K/text/rot_235.txt +++ b/950K/text/rot_235.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-2.92, -70.93, -56.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-7.31, -37.44, -29.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, 0.08, 0.06) - Axis 2: (-0.07, -0.99, 0.10) - Axis 3: (0.06, 0.09, 0.99) + Axis 1: (0.01, -0.34, 0.94) + Axis 2: (-0.24, 0.91, 0.33) + Axis 3: (0.97, 0.23, 0.07) Rotation applied: x=-83.6°, y=77.8°, z=144.5°. diff --git a/950K/text/rot_236.txt b/950K/text/rot_236.txt index cd1dec9336ac6911725e3d61e70fa4323fcbd33b..bfeca38db98b226854a4c25b7a3535b835aa77f0 100644 --- a/950K/text/rot_236.txt +++ b/950K/text/rot_236.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-11.12, -64.77, 62.54) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-7.90, -37.70, 28.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.28, 0.59, 0.76) - Axis 2: (0.76, 0.34, -0.55) - Axis 3: (0.58, -0.73, 0.35) + Axis 1: (-0.86, 0.50, -0.10) + Axis 2: (-0.33, -0.39, 0.86) + Axis 3: (0.40, 0.77, 0.50) Rotation applied: x=89.5°, y=-7.8°, z=-46.0°. diff --git a/950K/text/rot_237.txt b/950K/text/rot_237.txt index 92b3c11662bc35535fdc314676b882f66e1c2397..8b55fb70e628c2bb5977ad82517855d394937886 100644 --- a/950K/text/rot_237.txt +++ b/950K/text/rot_237.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-74.72, -34.73, 37.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-41.48, -12.96, 20.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, -0.94, -0.04) - Axis 2: (-0.33, -0.16, 0.93) - Axis 3: (0.88, 0.30, 0.36) + Axis 1: (-0.65, -0.23, -0.72) + Axis 2: (-0.52, -0.56, 0.64) + Axis 3: (-0.55, 0.79, 0.25) Rotation applied: x=30.5°, y=32.3°, z=-170.0°. diff --git a/950K/text/rot_238.txt b/950K/text/rot_238.txt index 756f3f6dd4b88de44ac7a3926e9692ed7f01e464..6a75a773af2589e24aaa436c4f836d2448f1af1a 100644 --- a/950K/text/rot_238.txt +++ b/950K/text/rot_238.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (33.36, -45.54, -71.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (16.86, -28.97, -34.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, -0.83, 0.52) - Axis 2: (0.89, -0.38, -0.26) - Axis 3: (0.41, 0.41, 0.82) + Axis 1: (-0.75, -0.19, -0.64) + Axis 2: (-0.67, 0.22, 0.71) + Axis 3: (-0.00, -0.96, 0.29) Rotation applied: x=-86.9°, y=42.5°, z=-145.1°. diff --git a/950K/text/rot_239.txt b/950K/text/rot_239.txt index a4c2fd2c956f0b1a6dd8ebfebf790d122e4b08a2..e7f099101a68e5446560c756448c34ef474a5f8e 100644 --- a/950K/text/rot_239.txt +++ b/950K/text/rot_239.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (86.98, -19.04, -17.39) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (45.94, -13.63, -4.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, -0.65, 0.75) - Axis 2: (0.89, 0.31, 0.34) - Axis 3: (-0.46, 0.69, 0.56) + Axis 1: (-0.04, 0.74, 0.67) + Axis 2: (0.96, 0.21, -0.18) + Axis 3: (-0.27, 0.64, -0.72) Rotation applied: x=-37.4°, y=31.4°, z=-72.4°. diff --git a/950K/text/rot_24.txt b/950K/text/rot_24.txt index 49d984a4db77a4d62834aa3486d985d97dbf325e..870600f911a852630caa94174c5c3e03056fd635 100644 --- a/950K/text/rot_24.txt +++ b/950K/text/rot_24.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-34.39, 17.05, 82.20) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.01, 7.71, 45.71) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, 0.17, -0.35) - Axis 2: (0.38, 0.55, -0.75) - Axis 3: (-0.06, 0.82, 0.57) + Axis 1: (0.09, 0.98, 0.19) + Axis 2: (0.66, 0.08, -0.75) + Axis 3: (0.75, -0.19, 0.63) Rotation applied: x=18.4°, y=-26.3°, z=81.6°. diff --git a/950K/text/rot_240.txt b/950K/text/rot_240.txt index 9db190c744ba3d76115d3104381efb1466f8007d..f3badd1d482ffc0a9a791694ccb78328c36811b1 100644 --- a/950K/text/rot_240.txt +++ b/950K/text/rot_240.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-59.53, -3.82, 68.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-34.13, -6.35, 33.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.79, -0.47) - Axis 2: (-0.92, 0.36, 0.17) - Axis 3: (-0.03, -0.50, 0.86) + Axis 1: (0.37, -0.59, 0.71) + Axis 2: (-0.67, 0.36, 0.65) + Axis 3: (0.64, 0.72, 0.26) Rotation applied: x=96.4°, y=-48.0°, z=-80.8°. diff --git a/950K/text/rot_241.txt b/950K/text/rot_241.txt index 67917ae42628c42467776e8e6ad7e695d13e37ba..52284e7992c827d537f71cd699500281e07c4456 100644 --- a/950K/text/rot_241.txt +++ b/950K/text/rot_241.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-81.51, -39.01, 7.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-45.48, -15.51, 2.91) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, -0.88, 0.29) - Axis 2: (-0.70, -0.07, 0.71) - Axis 3: (0.61, 0.47, 0.64) + Axis 1: (0.24, 0.41, 0.88) + Axis 2: (0.72, 0.53, -0.45) + Axis 3: (0.65, -0.74, 0.17) Rotation applied: x=56.4°, y=53.3°, z=-145.9°. diff --git a/950K/text/rot_242.txt b/950K/text/rot_242.txt index 82fe1aeb6033d152b3f01b3cf969b553fe36f5c7..5b183db44be1fea6f126ffa94949eef38c3877c2 100644 --- a/950K/text/rot_242.txt +++ b/950K/text/rot_242.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (19.26, -31.41, 82.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (15.40, -14.15, 43.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, -0.49, 0.09) - Axis 2: (-0.48, 0.79, -0.37) - Axis 3: (-0.11, 0.37, 0.92) + Axis 1: (-0.33, 0.66, 0.68) + Axis 2: (-0.08, 0.69, -0.72) + Axis 3: (0.94, 0.29, 0.17) Rotation applied: x=56.5°, y=-54.1°, z=100.0°. diff --git a/950K/text/rot_243.txt b/950K/text/rot_243.txt index d25479c584144ef757854831aa06f591981d4040..784f7d9021ef4fd2e27ef0659568d97243c911e3 100644 --- a/950K/text/rot_243.txt +++ b/950K/text/rot_243.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (63.59, -46.67, -44.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (29.99, -24.98, -28.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.63, -0.02, 0.78) - Axis 2: (-0.19, 0.97, 0.18) - Axis 3: (0.76, 0.26, -0.60) + Axis 1: (-0.61, -0.65, 0.45) + Axis 2: (-0.67, 0.73, 0.14) + Axis 3: (0.42, 0.22, 0.88) Rotation applied: x=150.6°, y=40.1°, z=36.2°. diff --git a/950K/text/rot_244.txt b/950K/text/rot_244.txt index 90d1587ad30e63c47921e8a92378e88c08db8259..8e5fab039f38315c2a7b5685e527a8d93e2d5834 100644 --- a/950K/text/rot_244.txt +++ b/950K/text/rot_244.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-79.83, 4.31, -42.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-42.45, 7.89, -21.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.02, 0.98, 0.20) - Axis 2: (0.96, 0.04, -0.27) - Axis 3: (-0.27, 0.20, -0.94) + Axis 1: (-0.17, -0.17, 0.97) + Axis 2: (0.94, 0.27, 0.21) + Axis 3: (-0.30, 0.95, 0.12) Rotation applied: x=-40.0°, y=71.0°, z=101.3°. diff --git a/950K/text/rot_245.txt b/950K/text/rot_245.txt index dee048ba0e7fc67967db4d63cdd86145f74fba9a..a87a6c4ddaed1cd4c266bad50868a998eb07b6d0 100644 --- a/950K/text/rot_245.txt +++ b/950K/text/rot_245.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (22.90, 51.04, -71.41) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (6.47, 27.66, -38.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, 0.15, -0.13) - Axis 2: (-0.11, 0.15, 0.98) - Axis 3: (0.16, 0.98, -0.13) + Axis 1: (0.12, 0.94, 0.31) + Axis 2: (0.48, 0.22, -0.85) + Axis 3: (0.87, -0.25, 0.42) Rotation applied: x=-150.1°, y=-3.5°, z=89.1°. diff --git a/950K/text/rot_246.txt b/950K/text/rot_246.txt index fb00d0f0e4e5f5b8c58a9ea0c660985767af026f..cad0a89fd129efb4b3dd1cc731531279072b3d46 100644 --- a/950K/text/rot_246.txt +++ b/950K/text/rot_246.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (14.26, 86.76, 22.34) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (3.44, 45.33, 15.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.67, 0.15, -0.73) - Axis 2: (0.43, -0.88, 0.22) - Axis 3: (-0.61, -0.46, -0.65) + Axis 1: (-0.75, -0.04, -0.66) + Axis 2: (-0.09, -0.98, 0.17) + Axis 3: (-0.66, 0.19, 0.73) Rotation applied: x=-59.3°, y=-49.8°, z=22.5°. diff --git a/950K/text/rot_247.txt b/950K/text/rot_247.txt index 73bb045c1840836906f1cb849eeb450d04029122..42ca3b0298a5bb9cca84ae59df283304a476e20b 100644 --- a/950K/text/rot_247.txt +++ b/950K/text/rot_247.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-61.41, 66.77, -0.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-29.47, 37.81, -4.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.51, 0.37, -0.78) - Axis 2: (0.07, -0.92, -0.40) - Axis 3: (0.86, -0.15, 0.49) + Axis 1: (-0.76, -0.27, -0.60) + Axis 2: (-0.57, 0.72, 0.40) + Axis 3: (-0.32, -0.64, 0.70) Rotation applied: x=105.5°, y=40.6°, z=179.8°. diff --git a/950K/text/rot_248.txt b/950K/text/rot_248.txt index 53dbb3c4e7fd6ad78a4473dca3cf5bc1b964131e..d32d2af699d204da67ab8b150d0f36c6127ae5d2 100644 --- a/950K/text/rot_248.txt +++ b/950K/text/rot_248.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (77.69, 0.02, -46.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (43.34, -3.40, -20.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, -0.64, 0.69) - Axis 2: (0.86, 0.50, 0.04) - Axis 3: (-0.37, 0.58, 0.72) + Axis 1: (0.04, 0.73, 0.68) + Axis 2: (0.78, 0.41, -0.48) + Axis 3: (-0.63, 0.55, -0.55) Rotation applied: x=-60.3°, y=38.7°, z=-73.0°. diff --git a/950K/text/rot_249.txt b/950K/text/rot_249.txt index b456ea39825eff587aff4e71cb5d30e7433b6b06..5f8d95efb77a3d2e711e408c6e33d67eb814847e 100644 --- a/950K/text/rot_249.txt +++ b/950K/text/rot_249.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (56.18, -45.90, -54.47) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (25.24, -27.64, -30.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, -0.52, -0.28) - Axis 2: (-0.53, 0.85, -0.06) - Axis 3: (-0.27, -0.10, 0.96) + Axis 1: (-0.04, -0.46, 0.89) + Axis 2: (0.82, -0.51, -0.24) + Axis 3: (0.56, 0.72, 0.40) Rotation applied: x=167.6°, y=77.8°, z=74.6°. diff --git a/950K/text/rot_25.txt b/950K/text/rot_25.txt index bc34168f72408e31990a6d95a36bd08c704e397e..d69eda1e88ba98cd1a50ca5e5d3df24095e0d53a 100644 --- a/950K/text/rot_25.txt +++ b/950K/text/rot_25.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (45.58, -20.74, -75.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (21.33, -6.63, -42.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.79, -0.41) - Axis 2: (-0.18, -0.53, -0.83) - Axis 3: (0.87, 0.29, -0.38) + Axis 1: (-0.88, -0.48, -0.01) + Axis 2: (-0.34, 0.60, 0.73) + Axis 3: (-0.34, 0.64, -0.69) Rotation applied: x=-165.5°, y=14.8°, z=30.6°. diff --git a/950K/text/rot_250.txt b/950K/text/rot_250.txt index d11262481fb2880bfd4e8ed36067a4cb0d44b9a3..599005af8ad0d57fb558c7610c1c975d7796be19 100644 --- a/950K/text/rot_250.txt +++ b/950K/text/rot_250.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (58.94, -24.28, 64.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (26.65, -14.24, 37.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.80, 0.29, -0.53) - Axis 2: (0.39, 0.43, 0.82) - Axis 3: (0.46, -0.86, 0.23) + Axis 1: (-0.27, 0.95, 0.15) + Axis 2: (-0.78, -0.12, -0.62) + Axis 3: (0.57, 0.29, -0.77) Rotation applied: x=6.3°, y=-6.9°, z=-74.0°. diff --git a/950K/text/rot_251.txt b/950K/text/rot_251.txt index 3e6cae4a1343e8bd9a7a184c518a2888767219bf..d662b7855fde289a341bce5659028d71fdd8141f 100644 --- a/950K/text/rot_251.txt +++ b/950K/text/rot_251.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (61.38, -61.74, -25.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (32.53, -30.15, -18.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.04, -0.49, 0.87) - Axis 2: (0.02, 0.87, 0.49) - Axis 3: (1.00, -0.03, 0.02) + Axis 1: (-0.91, -0.33, -0.25) + Axis 2: (-0.37, 0.92, 0.13) + Axis 3: (-0.19, -0.21, 0.96) Rotation applied: x=156.2°, y=-0.8°, z=11.8°. diff --git a/950K/text/rot_252.txt b/950K/text/rot_252.txt index 5f1b3805531dc1e333bc9782968c49bbdc947e0a..0ba1811e96917014ebfb246ab84ec257de7d915c 100644 --- a/950K/text/rot_252.txt +++ b/950K/text/rot_252.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (15.46, 80.04, 39.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (5.12, 40.45, 25.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.38, 0.79) - Axis 2: (-0.50, 0.86, 0.10) - Axis 3: (0.72, 0.35, 0.60) + Axis 1: (-0.88, 0.05, -0.48) + Axis 2: (0.01, 1.00, 0.07) + Axis 3: (0.48, 0.05, -0.87) Rotation applied: x=-34.9°, y=-41.2°, z=8.9°. diff --git a/950K/text/rot_253.txt b/950K/text/rot_253.txt index c1c59e83d8d9d78abdae62c244214a9d596d69f6..b5f480b773727e843a22cad496cd4fc4149ac645 100644 --- a/950K/text/rot_253.txt +++ b/950K/text/rot_253.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (35.06, -39.13, 73.95) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (19.58, -15.40, 41.20) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.11, 0.93, 0.36) - Axis 2: (0.92, -0.23, 0.32) - Axis 3: (0.38, 0.30, -0.88) + Axis 1: (-0.74, -0.19, 0.65) + Axis 2: (0.60, -0.62, 0.51) + Axis 3: (-0.31, -0.76, -0.57) Rotation applied: x=10.1°, y=-55.9°, z=-167.1°. diff --git a/950K/text/rot_254.txt b/950K/text/rot_254.txt index a4f9a5ba3225f2239f2729daf903beea5b654950..d8ba777dfee9b224510c06947d1cf846b9be928e 100644 --- a/950K/text/rot_254.txt +++ b/950K/text/rot_254.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (25.12, -60.67, 62.60) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (8.05, -31.50, 35.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.07, 0.35) - Axis 2: (0.36, 0.04, 0.93) - Axis 3: (-0.06, -1.00, 0.06) + Axis 1: (-0.19, -0.92, -0.35) + Axis 2: (0.59, -0.39, 0.71) + Axis 3: (0.79, 0.08, -0.61) Rotation applied: x=16.1°, y=5.0°, z=-104.1°. diff --git a/950K/text/rot_255.txt b/950K/text/rot_255.txt index bd5fd087b6da4d6841059dcf43308c74bf47612c..ddbf2d1aaacf68c121603097dfecc8d371cd9f21 100644 --- a/950K/text/rot_255.txt +++ b/950K/text/rot_255.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-27.29, -64.65, -57.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-10.64, -37.77, -27.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.62, -0.61, 0.49) - Axis 2: (-0.33, 0.37, 0.87) - Axis 3: (0.72, 0.70, -0.03) + Axis 1: (-0.80, -0.46, 0.39) + Axis 2: (0.21, 0.40, 0.89) + Axis 3: (-0.57, 0.79, -0.22) Rotation applied: x=-113.4°, y=-15.6°, z=-135.3°. diff --git a/950K/text/rot_256.txt b/950K/text/rot_256.txt index 9c84b61d6da8d411d6d9ef7029e8d6813541af95..ee85b21658e5d6a37074d02584c28952ad420b03 100644 --- a/950K/text/rot_256.txt +++ b/950K/text/rot_256.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (30.09, -56.48, 64.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (18.53, -32.92, 29.84) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.49, -0.47, -0.73) - Axis 2: (-0.29, -0.88, 0.37) - Axis 3: (0.82, -0.03, 0.57) + Axis 1: (-0.86, -0.36, -0.37) + Axis 2: (-0.08, -0.61, 0.79) + Axis 3: (-0.51, 0.70, 0.50) Rotation applied: x=96.3°, y=-22.7°, z=5.9°. diff --git a/950K/text/rot_257.txt b/950K/text/rot_257.txt index 1cea1ed777a940a6510aeaab312cf298dbfd2997..fa3cad9ac6e0b51ede10d101de425d5bd2e300d8 100644 --- a/950K/text/rot_257.txt +++ b/950K/text/rot_257.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (50.81, -35.72, -66.12) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.76, -22.81, -31.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.26, 0.70, -0.67) - Axis 2: (0.95, 0.07, -0.29) - Axis 3: (0.16, 0.71, 0.69) + Axis 1: (-0.55, -0.66, -0.51) + Axis 2: (-0.67, -0.01, 0.74) + Axis 3: (0.49, -0.75, 0.44) Rotation applied: x=-82.4°, y=31.7°, z=-111.7°. diff --git a/950K/text/rot_258.txt b/950K/text/rot_258.txt index f9f457e3dbecd633ce9615ede0d3ca6cb72ba640..58d9f4ae14d70c90c714c5bc0c4b0ad8ff49c666 100644 --- a/950K/text/rot_258.txt +++ b/950K/text/rot_258.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-41.87, 28.18, -75.39) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-25.74, 17.95, -36.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.56, 0.60) - Axis 2: (0.82, 0.27, 0.51) - Axis 3: (-0.13, -0.78, 0.61) + Axis 1: (-0.47, -0.81, 0.35) + Axis 2: (0.46, 0.11, 0.88) + Axis 3: (0.75, -0.58, -0.32) Rotation applied: x=-95.9°, y=24.6°, z=76.0°. diff --git a/950K/text/rot_259.txt b/950K/text/rot_259.txt index dd01f1fb4264763f9c8584d555611b2933713d90..8cc0e217caac16b7886637e47daa3442d78fb85a 100644 --- a/950K/text/rot_259.txt +++ b/950K/text/rot_259.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (41.40, 45.00, 67.02) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (25.62, 19.38, 35.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.75, -0.01) - Axis 2: (0.03, 0.02, -1.00) - Axis 3: (0.75, 0.66, 0.03) + Axis 1: (-0.67, -0.62, 0.40) + Axis 2: (0.06, 0.50, 0.87) + Axis 3: (-0.74, 0.61, -0.30) Rotation applied: x=36.2°, y=10.0°, z=34.3°. diff --git a/950K/text/rot_26.txt b/950K/text/rot_26.txt index 417a5c4575cd6cdc9a4663e99d91ae693f593c78..41e79f85c85f75cfd994e4a6e0b8b77169f71804 100644 --- a/950K/text/rot_26.txt +++ b/950K/text/rot_26.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-31.97, -74.80, 40.16) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-14.99, -42.59, 16.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, 0.50, 0.77) - Axis 2: (-0.83, -0.55, -0.07) - Axis 3: (-0.39, 0.66, -0.64) + Axis 1: (-0.70, 0.35, -0.62) + Axis 2: (0.69, 0.57, -0.45) + Axis 3: (-0.20, 0.74, 0.64) Rotation applied: x=123.3°, y=-32.6°, z=-44.9°. diff --git a/950K/text/rot_260.txt b/950K/text/rot_260.txt index 38e7ab3009f9c97a1aa3fcd9d3b7c6ac793c791b..9c29fba3d9022007c9f743ae456e2fcbbcfda706 100644 --- a/950K/text/rot_260.txt +++ b/950K/text/rot_260.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (40.08, 52.57, -62.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (16.35, 30.95, -33.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.56, 0.03) - Axis 2: (0.00, -0.06, 1.00) - Axis 3: (0.56, 0.83, 0.05) + Axis 1: (0.52, 0.71, 0.47) + Axis 2: (0.49, 0.20, -0.85) + Axis 3: (0.69, -0.68, 0.25) Rotation applied: x=-142.1°, y=-14.8°, z=62.7°. diff --git a/950K/text/rot_261.txt b/950K/text/rot_261.txt index 235da3a6fe9d522509322714bab47d41231660c7..096388b054b10d93fd4449748ee53d1d2b2ae0d6 100644 --- a/950K/text/rot_261.txt +++ b/950K/text/rot_261.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-49.78, 71.41, 25.56) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-23.58, 37.62, 18.61) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.54, 0.01, -0.84) - Axis 2: (0.84, -0.14, -0.53) - Axis 3: (0.12, 0.99, -0.07) + Axis 1: (-0.46, -0.84, 0.30) + Axis 2: (-0.84, 0.52, 0.15) + Axis 3: (0.28, 0.19, 0.94) Rotation applied: x=-21.8°, y=3.9°, z=69.0°. diff --git a/950K/text/rot_262.txt b/950K/text/rot_262.txt index 11a504dcdc28162909eb6778214b96d5a860db0f..a3f86fd7636286cee28eb14eb825ae4803886f66 100644 --- a/950K/text/rot_262.txt +++ b/950K/text/rot_262.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (56.71, -35.33, -61.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (33.82, -14.59, -31.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, 0.68, 0.32) - Axis 2: (0.25, 0.20, -0.95) - Axis 3: (0.71, -0.71, 0.04) + Axis 1: (0.52, -0.74, 0.43) + Axis 2: (-0.28, 0.33, 0.90) + Axis 3: (0.81, 0.59, 0.03) Rotation applied: x=-125.1°, y=-15.5°, z=-41.8°. diff --git a/950K/text/rot_263.txt b/950K/text/rot_263.txt index a9fe69ff9085e2242bed9379a8254da3148370bb..3e9f923983f887d8c99dad1da51beb506a3e1c69 100644 --- a/950K/text/rot_263.txt +++ b/950K/text/rot_263.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-17.12, 52.12, 72.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-4.60, 25.02, 40.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.41, -0.41) - Axis 2: (0.49, 0.11, -0.86) - Axis 3: (0.31, 0.90, 0.29) + Axis 1: (0.48, 0.87, -0.11) + Axis 2: (0.56, -0.40, -0.72) + Axis 3: (0.67, -0.28, 0.68) Rotation applied: x=14.2°, y=-9.1°, z=59.3°. diff --git a/950K/text/rot_264.txt b/950K/text/rot_264.txt index 20b1b54c0e504cc0e4a44c1f2fe41f2ad18d4564..9cdfb2c16647d5ea43cff7466e1dee5c3b6a27c9 100644 --- a/950K/text/rot_264.txt +++ b/950K/text/rot_264.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (69.71, 7.44, 57.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (34.40, -0.19, 33.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.42, -0.76, 0.50) - Axis 2: (0.17, 0.48, 0.86) - Axis 3: (0.89, -0.45, 0.07) + Axis 1: (-0.74, 0.59, 0.32) + Axis 2: (0.64, 0.48, 0.60) + Axis 3: (-0.20, -0.65, 0.73) Rotation applied: x=6.9°, y=2.6°, z=-38.7°. diff --git a/950K/text/rot_265.txt b/950K/text/rot_265.txt index 8575b546deefa831b4823efcfdbb9f2b1719ae9e..ac3c763b98dfa632b3312747debb64d8c0eb9fb4 100644 --- a/950K/text/rot_265.txt +++ b/950K/text/rot_265.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-69.93, -52.86, -23.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-40.51, -24.03, -9.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.59, -0.72, -0.36) - Axis 2: (0.57, 0.69, -0.46) - Axis 3: (-0.58, -0.06, -0.81) + Axis 1: (0.27, -0.22, 0.94) + Axis 2: (0.52, 0.85, 0.05) + Axis 3: (0.81, -0.48, -0.35) Rotation applied: x=-21.5°, y=56.8°, z=162.0°. diff --git a/950K/text/rot_266.txt b/950K/text/rot_266.txt index 020b6744a4674ba1c2394f38065fb040bbcf6dfc..83a8bc4e30b4b021fa725a82f16027d0e2c8be1a 100644 --- a/950K/text/rot_266.txt +++ b/950K/text/rot_266.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (9.26, -89.82, 8.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (8.47, -46.51, 9.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, -0.20, -0.80) - Axis 2: (-0.67, 0.69, 0.29) - Axis 3: (-0.49, -0.70, 0.52) + Axis 1: (-0.74, -0.34, 0.58) + Axis 2: (-0.19, 0.93, 0.31) + Axis 3: (-0.65, 0.12, -0.75) Rotation applied: x=-66.3°, y=-41.5°, z=-136.6°. diff --git a/950K/text/rot_267.txt b/950K/text/rot_267.txt index 74c7999658042da076abb7f3137dc9064d4f54fc..5b407e8ba9905b2bcaea089fa0612c20de88786c 100644 --- a/950K/text/rot_267.txt +++ b/950K/text/rot_267.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (49.58, 23.53, -72.23) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (21.44, 14.77, -40.50) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.45, -0.34) - Axis 2: (-0.17, 0.38, 0.91) - Axis 3: (0.54, 0.81, -0.24) + Axis 1: (0.43, 0.89, 0.18) + Axis 2: (0.63, -0.15, -0.76) + Axis 3: (0.65, -0.44, 0.62) Rotation applied: x=-161.8°, y=5.1°, z=67.3°. diff --git a/950K/text/rot_268.txt b/950K/text/rot_268.txt index 04c4b870f6f641c6a430ee6726c2f17bdc788fa7..7368bba39c9f5b4bd9a162f6c8c2e2c9ed043d71 100644 --- a/950K/text/rot_268.txt +++ b/950K/text/rot_268.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-54.34, -63.78, -34.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-31.18, -34.24, -13.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.44, 0.02, -0.90) - Axis 2: (-0.01, -1.00, -0.03) - Axis 3: (0.90, -0.02, 0.44) + Axis 1: (-0.80, 0.45, -0.41) + Axis 2: (0.22, 0.84, 0.49) + Axis 3: (0.56, 0.30, -0.77) Rotation applied: x=-59.3°, y=18.3°, z=166.6°. diff --git a/950K/text/rot_269.txt b/950K/text/rot_269.txt index ba4282157ebf3a9aa14273de7dad92e6ab67f36d..cf8034b70c5e1e441ecc818390694cec151e3a13 100644 --- a/950K/text/rot_269.txt +++ b/950K/text/rot_269.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-44.98, -58.03, -53.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-22.50, -34.87, -24.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.18, -0.69, 0.70) - Axis 2: (-0.24, 0.66, 0.71) - Axis 3: (0.95, 0.30, 0.05) + Axis 1: (-0.97, 0.02, 0.25) + Axis 2: (-0.23, -0.46, -0.86) + Axis 3: (-0.09, 0.89, -0.45) Rotation applied: x=-98.1°, y=-10.7°, z=-165.7°. diff --git a/950K/text/rot_27.txt b/950K/text/rot_27.txt index b862425ad963e99acde1b0eb478d75f924996fb2..98642d04fe130f7aecf1a6cd98cef5e627a41d68 100644 --- a/950K/text/rot_27.txt +++ b/950K/text/rot_27.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-85.19, 16.29, -26.60) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-46.52, 9.02, -8.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.13, 0.97) - Axis 2: (0.83, 0.54, 0.11) - Axis 3: (-0.51, 0.83, -0.22) + Axis 1: (-0.10, 0.98, -0.17) + Axis 2: (0.85, 0.17, 0.50) + Axis 3: (0.52, -0.09, -0.85) Rotation applied: x=-61.1°, y=4.0°, z=110.6°. diff --git a/950K/text/rot_270.txt b/950K/text/rot_270.txt index 27d236c68292e1956c33b32ee25084edc2824821..a8f87f792cdbd15fab3e4296400ea14c1eefe640 100644 --- a/950K/text/rot_270.txt +++ b/950K/text/rot_270.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (17.18, -56.22, -69.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.22, -25.11, -40.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.82, 0.56) - Axis 2: (0.54, 0.44, 0.72) - Axis 3: (0.84, -0.36, -0.41) + Axis 1: (-0.99, 0.15, 0.05) + Axis 2: (0.15, 0.79, 0.59) + Axis 3: (-0.05, -0.59, 0.80) Rotation applied: x=-176.2°, y=18.6°, z=-9.6°. diff --git a/950K/text/rot_271.txt b/950K/text/rot_271.txt index 0caa44e183296a705d65b497d1ea2f94ada232c9..652d21debc79f1f3a5e21b4b21e7cf02655db181 100644 --- a/950K/text/rot_271.txt +++ b/950K/text/rot_271.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-8.05, -29.16, -85.53) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-9.60, -17.23, -43.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.24, 0.24) - Axis 2: (-0.11, 0.87, 0.47) - Axis 3: (-0.32, 0.42, -0.85) + Axis 1: (0.32, -0.76, 0.57) + Axis 2: (-0.27, 0.50, 0.82) + Axis 3: (0.91, 0.42, 0.04) Rotation applied: x=-115.0°, y=44.2°, z=129.2°. diff --git a/950K/text/rot_272.txt b/950K/text/rot_272.txt index ee14cc7e6804ef34377d7791468c23a2aa58db09..aa5d0cef9cc8e3755958ffda1500b98e8c217be6 100644 --- a/950K/text/rot_272.txt +++ b/950K/text/rot_272.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (36.00, -45.99, 69.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (23.74, -20.98, 36.25) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.63, 0.06) - Axis 2: (-0.64, 0.76, -0.10) - Axis 3: (-0.02, 0.12, 0.99) + Axis 1: (-0.30, 0.42, 0.85) + Axis 2: (-0.29, 0.82, -0.50) + Axis 3: (0.91, 0.40, 0.12) Rotation applied: x=68.5°, y=-69.3°, z=98.1°. diff --git a/950K/text/rot_273.txt b/950K/text/rot_273.txt index 4615de24a240818008f98c53b049f8b422909bf2..5bbf05cce4caa39c8fa84371e650022b3390e3ed 100644 --- a/950K/text/rot_273.txt +++ b/950K/text/rot_273.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-1.17, 87.77, 22.91) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-4.16, 47.35, 7.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, 0.12, -0.74) - Axis 2: (-0.48, -0.83, 0.30) - Axis 3: (-0.58, 0.55, 0.60) + Axis 1: (-0.71, 0.14, 0.68) + Axis 2: (0.40, 0.89, 0.23) + Axis 3: (-0.57, 0.44, -0.69) Rotation applied: x=139.1°, y=-33.5°, z=152.7°. diff --git a/950K/text/rot_274.txt b/950K/text/rot_274.txt index b2fa901637aa9a421a1388ce319c97be8814a7e8..5900d3feec198723b54a761410686206a07f7497 100644 --- a/950K/text/rot_274.txt +++ b/950K/text/rot_274.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-52.67, 68.07, 28.67) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-23.94, 39.69, 13.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.66, 0.61, -0.44) - Axis 2: (0.03, -0.60, -0.80) - Axis 3: (0.75, -0.52, 0.41) + Axis 1: (-0.68, 0.20, -0.71) + Axis 2: (-0.54, 0.52, 0.66) + Axis 3: (-0.50, -0.83, 0.25) Rotation applied: x=65.1°, y=38.2°, z=144.6°. diff --git a/950K/text/rot_275.txt b/950K/text/rot_275.txt index a87771358da22d2ab08346669e44db281082c3e6..6e40fff08f401d9965c2f2e45c79d80f95b85b7e 100644 --- a/950K/text/rot_275.txt +++ b/950K/text/rot_275.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (80.95, -39.29, -11.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (45.23, -15.56, -5.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.39, 0.90, 0.17) - Axis 2: (0.63, -0.13, -0.76) - Axis 3: (0.67, -0.41, 0.62) + Axis 1: (0.32, -0.33, 0.89) + Axis 2: (-0.68, 0.57, 0.46) + Axis 3: (0.66, 0.75, 0.04) Rotation applied: x=-135.1°, y=-51.4°, z=-24.6°. diff --git a/950K/text/rot_276.txt b/950K/text/rot_276.txt index 1fd854df3c8220c001e3505a486ee5c18de29f99..802c12d5502cb146aa6c3931ebd818c9f8168c28 100644 --- a/950K/text/rot_276.txt +++ b/950K/text/rot_276.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-16.55, -88.26, -12.92) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-9.21, -47.24, -1.09) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.05, 0.99) - Axis 2: (-0.54, 0.84, -0.03) - Axis 3: (0.83, 0.54, 0.14) + Axis 1: (-0.98, -0.12, -0.16) + Axis 2: (-0.17, 0.92, 0.36) + Axis 3: (-0.10, -0.38, 0.92) Rotation applied: x=-52.4°, y=1.3°, z=-159.3°. diff --git a/950K/text/rot_277.txt b/950K/text/rot_277.txt index 3760f002acc48d3d63be4365e468a2fcbc2d9a0c..ac719dc4d5919fc141e19de90323cecf4c373df0 100644 --- a/950K/text/rot_277.txt +++ b/950K/text/rot_277.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-38.52, 63.05, 52.64) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-25.14, 32.88, 24.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, -0.15, -0.54) - Axis 2: (0.14, -0.99, 0.05) - Axis 3: (-0.54, -0.04, 0.84) + Axis 1: (0.41, 0.45, -0.79) + Axis 2: (0.07, -0.88, -0.47) + Axis 3: (0.91, -0.14, 0.39) Rotation applied: x=116.8°, y=-49.4°, z=-157.0°. diff --git a/950K/text/rot_278.txt b/950K/text/rot_278.txt index dc045ea2536ec29eda3720de16cf539cf75551eb..d9b9a12f9b7c50755b6a7ca63fbc8bb08ab8870c 100644 --- a/950K/text/rot_278.txt +++ b/950K/text/rot_278.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-72.68, -40.31, -36.38) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-38.81, -24.55, -14.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.50, 0.86) - Axis 2: (0.18, 0.85, 0.50) - Axis 3: (0.98, -0.19, -0.02) + Axis 1: (-0.81, 0.54, 0.22) + Axis 2: (0.52, 0.49, 0.71) + Axis 3: (-0.28, -0.69, 0.67) Rotation applied: x=-82.4°, y=-13.4°, z=162.3°. diff --git a/950K/text/rot_279.txt b/950K/text/rot_279.txt index 82726bec6affbb066f29db444ea99d63de70aa5b..b881d6aa4ab14f77859553ce4bc39f718312687f 100644 --- a/950K/text/rot_279.txt +++ b/950K/text/rot_279.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (9.13, 37.41, -82.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (2.12, 15.17, -45.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.53, 0.78, 0.34) - Axis 2: (0.64, -0.09, -0.77) - Axis 3: (0.56, -0.62, 0.55) + Axis 1: (-0.77, 0.62, -0.16) + Axis 2: (0.49, 0.42, -0.76) + Axis 3: (0.40, 0.67, 0.63) Rotation applied: x=-161.1°, y=24.6°, z=144.8°. diff --git a/950K/text/rot_28.txt b/950K/text/rot_28.txt index adda888ae56f4e8f23a2c3ac89246e6ffd92fda1..f66130f3370b1c3b1d482927b184ca565efca7c9 100644 --- a/950K/text/rot_28.txt +++ b/950K/text/rot_28.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-0.06, -83.41, -35.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-5.35, -44.83, -16.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.07, 0.33) - Axis 2: (0.19, -0.92, 0.33) - Axis 3: (0.28, 0.38, 0.88) + Axis 1: (0.31, -0.06, 0.95) + Axis 2: (-0.36, 0.92, 0.17) + Axis 3: (0.88, 0.39, -0.27) Rotation applied: x=-34.1°, y=62.3°, z=-156.6°. diff --git a/950K/text/rot_280.txt b/950K/text/rot_280.txt index 7eaff19a63d2ef70c54726ad000bbec2976eaa6f..2c1e6df132fc13c6b9c9b22e9e3d6ffef5517d21 100644 --- a/950K/text/rot_280.txt +++ b/950K/text/rot_280.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-54.93, 63.64, -34.10) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-26.18, 37.56, -14.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.66, -0.51) - Axis 2: (-0.83, 0.47, 0.30) - Axis 3: (-0.04, -0.59, 0.81) + Axis 1: (-0.38, -0.32, 0.87) + Axis 2: (0.88, -0.42, 0.23) + Axis 3: (-0.29, -0.85, -0.44) Rotation applied: x=-40.4°, y=51.5°, z=63.7°. diff --git a/950K/text/rot_281.txt b/950K/text/rot_281.txt index 49401f5ec31fe662871ccc89dab0e50001600542..0d385edfbb16131105defa49c5d75460d47e785f 100644 --- a/950K/text/rot_281.txt +++ b/950K/text/rot_281.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (19.33, -53.48, 70.68) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (5.38, -31.24, 36.23) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.53, -0.26) - Axis 2: (-0.28, -0.05, 0.96) - Axis 3: (-0.52, 0.85, -0.11) + Axis 1: (-0.61, 0.73, 0.31) + Axis 2: (-0.23, 0.21, -0.95) + Axis 3: (0.76, 0.65, -0.05) Rotation applied: x=52.2°, y=7.2°, z=-62.2°. diff --git a/950K/text/rot_282.txt b/950K/text/rot_282.txt index d8bb610931fff846b3c7610b9c12268490ece8b3..0d65c535d75a17a308cbb28d361502c81076de76 100644 --- a/950K/text/rot_282.txt +++ b/950K/text/rot_282.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-74.64, 45.76, -23.75) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-39.32, 26.78, -7.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.09, 0.47, 0.88) - Axis 2: (0.98, 0.10, -0.15) - Axis 3: (-0.16, 0.88, -0.46) + Axis 1: (-0.27, -0.82, 0.50) + Axis 2: (-0.94, 0.11, -0.34) + Axis 3: (-0.22, 0.56, 0.80) Rotation applied: x=-48.8°, y=21.5°, z=86.5°. diff --git a/950K/text/rot_283.txt b/950K/text/rot_283.txt index e2624c99f30a78c798da370a586748021470c71d..08ef2cd7f77162bcec45c97de1eda9a7c99fd87f 100644 --- a/950K/text/rot_283.txt +++ b/950K/text/rot_283.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (65.99, 44.11, 43.93) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (31.31, 23.83, 27.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, 0.02, 0.78) - Axis 2: (0.24, 0.96, 0.17) - Axis 3: (0.75, -0.29, 0.60) + Axis 1: (-0.59, 0.67, -0.45) + Axis 2: (0.70, 0.70, 0.12) + Axis 3: (-0.40, 0.25, 0.88) Rotation applied: x=-30.2°, y=-40.0°, z=-38.2°. diff --git a/950K/text/rot_284.txt b/950K/text/rot_284.txt index a3304f40f7c50b51b926ae32419dfbd48dbb666e..7dc32c5daafa2d86572505bf9e53a917c511ee4f 100644 --- a/950K/text/rot_284.txt +++ b/950K/text/rot_284.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-51.43, -14.70, -73.27) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-31.74, -5.85, -35.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.75, 0.40, 0.53) - Axis 2: (0.61, 0.73, 0.32) - Axis 3: (0.26, -0.56, 0.79) + Axis 1: (-0.04, -0.81, 0.59) + Axis 2: (0.38, 0.53, 0.76) + Axis 3: (0.93, -0.25, -0.28) Rotation applied: x=-90.0°, y=39.4°, z=106.6°. diff --git a/950K/text/rot_285.txt b/950K/text/rot_285.txt index 0ce501acb69ae11ebb26298e5196ff9b1f67369e..f4223667ee8b507be561e0d93b1a25db63894a5b 100644 --- a/950K/text/rot_285.txt +++ b/950K/text/rot_285.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (54.25, 46.02, -56.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (29.49, 19.42, -32.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, 0.85, 0.53) - Axis 2: (0.99, 0.14, -0.10) - Axis 3: (-0.15, 0.51, -0.85) + Axis 1: (-0.56, 0.42, -0.71) + Axis 2: (0.76, 0.60, -0.25) + Axis 3: (-0.32, 0.68, 0.66) Rotation applied: x=160.1°, y=60.1°, z=133.2°. diff --git a/950K/text/rot_286.txt b/950K/text/rot_286.txt index 3d711d892fe5874c30c08f43f9210b668660f685..bb3c55b371cf8795ce443468b80a437dbcaddec5 100644 --- a/950K/text/rot_286.txt +++ b/950K/text/rot_286.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (79.78, 5.87, 42.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (39.28, 3.97, 27.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.08, 0.84) - Axis 2: (0.60, 0.74, 0.30) - Axis 3: (0.60, -0.67, 0.44) + Axis 1: (-0.30, 0.92, -0.25) + Axis 2: (0.93, 0.34, 0.16) + Axis 3: (-0.23, 0.19, 0.95) Rotation applied: x=-26.1°, y=-28.2°, z=-63.5°. diff --git a/950K/text/rot_287.txt b/950K/text/rot_287.txt index e8b3b7ec6a489e230435301f081a10c3c65e0f5a..c4d7740aa8fd0dc7123fbb0f47794c189517f6b3 100644 --- a/950K/text/rot_287.txt +++ b/950K/text/rot_287.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (44.27, 9.55, -78.61) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (19.25, 1.91, -44.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, -0.49, -0.42) - Axis 2: (-0.64, 0.55, 0.53) - Axis 3: (0.03, -0.68, 0.74) + Axis 1: (0.29, -0.86, 0.43) + Axis 2: (0.79, -0.04, -0.61) + Axis 3: (-0.54, -0.52, -0.66) Rotation applied: x=-168.9°, y=41.1°, z=110.0°. diff --git a/950K/text/rot_288.txt b/950K/text/rot_288.txt index dd63dadb672cc99ed334a715f7cc0c2bfd4ba224..45c289bc6d80c798699f53d8318591ae0b0fe7ac 100644 --- a/950K/text/rot_288.txt +++ b/950K/text/rot_288.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-30.60, -78.37, 33.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-20.03, -41.60, 13.63) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.61, -0.03, -0.79) - Axis 2: (-0.76, -0.28, 0.59) - Axis 3: (0.24, -0.96, -0.15) + Axis 1: (0.55, -0.75, -0.37) + Axis 2: (-0.35, -0.61, 0.71) + Axis 3: (0.76, 0.26, 0.60) Rotation applied: x=91.6°, y=21.2°, z=-70.5°. diff --git a/950K/text/rot_289.txt b/950K/text/rot_289.txt index 897a2b7e6e0350e0aa4939da3db73868cca283c6..d30e0ddc946502606a1e0201bbb04406cc3d448c 100644 --- a/950K/text/rot_289.txt +++ b/950K/text/rot_289.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (45.90, 4.10, 78.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (29.16, 1.61, 38.27) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.83, 0.03, 0.56) - Axis 2: (0.40, -0.66, 0.63) - Axis 3: (0.39, 0.75, 0.53) + Axis 1: (-0.17, -0.96, -0.22) + Axis 2: (0.23, -0.26, 0.94) + Axis 3: (0.96, -0.11, -0.26) Rotation applied: x=77.3°, y=-18.7°, z=64.9°. diff --git a/950K/text/rot_29.txt b/950K/text/rot_29.txt index 0e25a527e3cd38a8e345ae9ace7fa991501e642d..7cc2b2e66de287c3b41e4018821876777c489d27 100644 --- a/950K/text/rot_29.txt +++ b/950K/text/rot_29.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (74.48, -35.44, -37.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (37.27, -17.21, -25.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, -0.33, 0.87) - Axis 2: (-0.24, 0.87, 0.43) - Axis 3: (0.90, 0.37, -0.23) + Axis 1: (-0.72, -0.70, 0.01) + Axis 2: (-0.68, 0.71, 0.18) + Axis 3: (0.13, -0.12, 0.98) Rotation applied: x=156.8°, y=14.3°, z=36.4°. diff --git a/950K/text/rot_290.txt b/950K/text/rot_290.txt index c9bf6c192c70b4458a8b4ea0f0f4e90f24a94497..88a47080a97d638164139192db63e9da7adf3029 100644 --- a/950K/text/rot_290.txt +++ b/950K/text/rot_290.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (20.10, 57.27, 67.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (8.18, 26.54, 39.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.37, 0.69, -0.61) - Axis 2: (0.49, -0.71, -0.51) - Axis 3: (0.79, 0.11, 0.60) + Axis 1: (-0.93, 0.19, -0.32) + Axis 2: (0.02, 0.88, 0.47) + Axis 3: (0.37, 0.43, -0.82) Rotation applied: x=-3.8°, y=-33.9°, z=-8.6°. diff --git a/950K/text/rot_291.txt b/950K/text/rot_291.txt index c878b307a415fb601bd22e27c611c90ca002570d..4147b6c1a4f7a0ba7be986f4a250f7822a837450 100644 --- a/950K/text/rot_291.txt +++ b/950K/text/rot_291.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (61.60, 66.23, 6.95) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (29.24, 38.25, 0.22) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, 0.55, -0.55) - Axis 2: (0.77, 0.33, -0.55) - Axis 3: (0.13, 0.77, 0.63) + Axis 1: (-0.20, 0.54, 0.82) + Axis 2: (0.91, 0.40, -0.04) + Axis 3: (-0.35, 0.74, -0.58) Rotation applied: x=160.6°, y=-41.1°, z=98.6°. diff --git a/950K/text/rot_292.txt b/950K/text/rot_292.txt index 4a2925fe91e82486c9064c81b1b5fcf731fbd0f6..8375495c33da445857b234bffb286c93bbf2c4ae 100644 --- a/950K/text/rot_292.txt +++ b/950K/text/rot_292.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (25.08, 8.68, 86.75) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (8.22, 2.20, 47.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.47, 0.23) - Axis 2: (-0.17, 0.66, 0.73) - Axis 3: (-0.50, 0.59, -0.64) + Axis 1: (-0.54, 0.80, -0.26) + Axis 2: (-0.33, -0.48, -0.81) + Axis 3: (0.78, 0.35, -0.53) Rotation applied: x=26.7°, y=-30.0°, z=-61.7°. diff --git a/950K/text/rot_293.txt b/950K/text/rot_293.txt index 915ce74a84f43c10f879333b3fecb745ae74379d..c29a9a94845446918eab0f609a15304db0c44f07 100644 --- a/950K/text/rot_293.txt +++ b/950K/text/rot_293.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (57.72, 6.08, 69.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (26.10, 4.98, 40.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.24, 0.55) - Axis 2: (-0.53, -0.73, -0.44) - Axis 3: (-0.30, 0.64, -0.71) + Axis 1: (0.06, -0.89, 0.44) + Axis 2: (0.83, 0.29, 0.47) + Axis 3: (-0.55, 0.34, 0.76) Rotation applied: x=-2.0°, y=-41.9°, z=-83.4°. diff --git a/950K/text/rot_294.txt b/950K/text/rot_294.txt index f97534d5ae2dcd254d271f0f2589c0cbb4c0a72e..a992e987b0fb51e2cdfdb01d2dbc8ea5845cb33c 100644 --- a/950K/text/rot_294.txt +++ b/950K/text/rot_294.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-77.53, 7.86, 46.45) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-38.94, 9.07, 26.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.36, 0.88, 0.32) - Axis 2: (0.31, 0.22, -0.93) - Axis 3: (0.88, -0.43, 0.19) + Axis 1: (-0.67, 0.47, -0.58) + Axis 2: (0.73, 0.30, -0.61) + Axis 3: (0.11, 0.83, 0.54) Rotation applied: x=14.7°, y=19.6°, z=142.7°. diff --git a/950K/text/rot_295.txt b/950K/text/rot_295.txt index 92409bb0c5a1ca10cba7f32ec20c513ba6bb57cc..5f246d3468b56601ea9ddb6f53925e4befd470e7 100644 --- a/950K/text/rot_295.txt +++ b/950K/text/rot_295.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (10.78, -4.44, 89.97) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (10.87, 0.17, 46.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.49, 0.14) - Axis 2: (-0.46, 0.62, -0.64) - Axis 3: (-0.23, 0.61, 0.76) + Axis 1: (-0.42, 0.81, 0.41) + Axis 2: (-0.02, 0.45, -0.90) + Axis 3: (0.91, 0.38, 0.17) Rotation applied: x=53.3°, y=-35.9°, z=104.8°. diff --git a/950K/text/rot_296.txt b/950K/text/rot_296.txt index 584f2853500a216cd438248a65ed77f09a7ce6df..95a4465e6d2efd37d9155d35d742cf36ee547d71 100644 --- a/950K/text/rot_296.txt +++ b/950K/text/rot_296.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-77.23, 25.94, -39.90) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-40.49, 9.00, -24.44) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.06, 0.85, 0.52) - Axis 2: (-0.25, 0.49, -0.84) - Axis 3: (0.97, 0.17, -0.18) + Axis 1: (-0.77, -0.35, 0.53) + Axis 2: (-0.62, 0.63, -0.47) + Axis 3: (0.17, 0.69, 0.70) Rotation applied: x=-177.8°, y=-16.6°, z=-157.0°. diff --git a/950K/text/rot_297.txt b/950K/text/rot_297.txt index 698f48f5736506690e639420ab2b41a24f5265cc..74ddb7ca39d77ea157f7575417b98d27bdabd306 100644 --- a/950K/text/rot_297.txt +++ b/950K/text/rot_297.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (21.21, 47.49, -74.33) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (16.76, 24.83, -37.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.12, -0.27) - Axis 2: (0.18, 0.96, -0.21) - Axis 3: (0.24, -0.25, -0.94) + Axis 1: (-0.12, 0.64, 0.76) + Axis 2: (-0.06, 0.76, -0.64) + Axis 3: (0.99, 0.12, 0.05) Rotation applied: x=-98.7°, y=56.5°, z=-55.6°. diff --git a/950K/text/rot_298.txt b/950K/text/rot_298.txt index 7e23ad29a9a30deb4beaf7e5b616fb677ad8f04d..6e26f0ca583099fc9c496a5fa73a5c680f126ca0 100644 --- a/950K/text/rot_298.txt +++ b/950K/text/rot_298.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-48.89, 5.29, -76.24) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-29.07, -1.59, -38.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.57, 0.72, -0.40) - Axis 2: (-0.01, -0.48, -0.88) - Axis 3: (0.82, -0.51, 0.26) + Axis 1: (-0.72, 0.68, 0.13) + Axis 2: (0.15, -0.03, 0.99) + Axis 3: (0.68, 0.73, -0.08) Rotation applied: x=-118.6°, y=1.6°, z=149.7°. diff --git a/950K/text/rot_299.txt b/950K/text/rot_299.txt index 6c498b2bcb13d318cf022bf60179cdc085e4c67e..9135e521e5f873495c06bfb982c118f21febefd9 100644 --- a/950K/text/rot_299.txt +++ b/950K/text/rot_299.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (44.50, -70.19, -36.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (26.14, -37.88, -14.12) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.39, 0.14, -0.91) - Axis 2: (0.90, -0.15, -0.40) - Axis 3: (0.19, 0.98, 0.07) + Axis 1: (-0.57, -0.82, 0.09) + Axis 2: (-0.57, 0.47, 0.68) + Axis 3: (-0.59, 0.33, -0.73) Rotation applied: x=-76.8°, y=-7.1°, z=-109.0°. diff --git a/950K/text/rot_3.txt b/950K/text/rot_3.txt index 4de867b0169e8a52154b48b8b0919042b4a98792..b060ce8855a6f8775acbee200baa92b164beef1b 100644 --- a/950K/text/rot_3.txt +++ b/950K/text/rot_3.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (49.18, 72.20, 24.46) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.25, 38.24, 7.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.32, -0.02, 0.95) - Axis 2: (-0.93, -0.16, -0.32) - Axis 3: (-0.16, 0.99, -0.03) + Axis 1: (-0.55, 0.82, -0.15) + Axis 2: (-0.63, -0.52, -0.57) + Axis 3: (0.55, 0.22, -0.81) Rotation applied: x=109.4°, y=12.2°, z=108.0°. diff --git a/950K/text/rot_30.txt b/950K/text/rot_30.txt index 567efbf8aa901805c2dcccc47e417c58f37d374a..c53282548a7ab24d3767e5af5277a5efc622c3ae 100644 --- a/950K/text/rot_30.txt +++ b/950K/text/rot_30.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-62.84, -57.31, 31.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-28.95, -33.91, 18.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.76, 0.57, -0.30) - Axis 2: (0.47, 0.81, 0.35) - Axis 3: (0.44, 0.12, -0.89) + Axis 1: (-0.21, 0.25, 0.95) + Axis 2: (-0.83, -0.56, -0.04) + Axis 3: (-0.52, 0.79, -0.32) Rotation applied: x=-93.2°, y=-76.2°, z=-173.8°. diff --git a/950K/text/rot_300.txt b/950K/text/rot_300.txt index ec34f332ba462c22d16331db6fd095ef183109c4..5073a008ede028ce4901225fb62944ece707f133 100644 --- a/950K/text/rot_300.txt +++ b/950K/text/rot_300.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (70.98, -32.34, 46.32) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (34.48, -16.35, 29.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, 0.08, 0.81) - Axis 2: (-0.77, -0.39, -0.50) - Axis 3: (-0.28, 0.92, -0.29) + Axis 1: (-0.07, -1.00, 0.03) + Axis 2: (0.96, -0.05, 0.28) + Axis 3: (-0.28, 0.05, 0.96) Rotation applied: x=-17.2°, y=-16.3°, z=-87.5°. diff --git a/950K/text/rot_301.txt b/950K/text/rot_301.txt index 167bd36f92c57b2455b035341239ad7bcdfd4c93..98c1c2f90880ff813187fedb35c2f2782ebcc85d 100644 --- a/950K/text/rot_301.txt +++ b/950K/text/rot_301.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-50.70, -55.83, 50.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-21.99, -32.47, 27.92) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.45, -0.25) - Axis 2: (0.43, 0.89, 0.13) - Axis 3: (0.28, 0.00, -0.96) + Axis 1: (-0.09, 0.39, 0.92) + Axis 2: (0.76, 0.62, -0.19) + Axis 3: (-0.64, 0.68, -0.35) Rotation applied: x=-23.3°, y=-81.7°, z=122.5°. diff --git a/950K/text/rot_302.txt b/950K/text/rot_302.txt index 3a8ae8691df059f43eaf060dc5f4ed9c5b797254..8b43b585101529d7d3552e8c571abb4672de77e6 100644 --- a/950K/text/rot_302.txt +++ b/950K/text/rot_302.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-29.20, 61.62, 59.83) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-19.23, 34.39, 27.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, 0.25, -0.69) - Axis 2: (-0.17, -0.97, -0.18) - Axis 3: (0.71, 0.00, -0.71) + Axis 1: (-0.70, -0.42, 0.58) + Axis 2: (0.09, 0.75, 0.66) + Axis 3: (-0.71, 0.51, -0.49) Rotation applied: x=105.1°, y=-34.4°, z=-168.2°. diff --git a/950K/text/rot_303.txt b/950K/text/rot_303.txt index 318e012bda31b8cdc2596407793128db0098f66e..af4ad83757e8e36845b371f34b7a41218c281851 100644 --- a/950K/text/rot_303.txt +++ b/950K/text/rot_303.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (9.34, -70.98, -55.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (10.62, -36.46, -29.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.98, -0.17, -0.05) - Axis 2: (-0.07, 0.13, 0.99) - Axis 3: (-0.16, 0.98, -0.14) + Axis 1: (-0.10, 0.83, -0.55) + Axis 2: (-0.19, -0.56, -0.81) + Axis 3: (0.98, -0.03, -0.22) Rotation applied: x=-141.8°, y=-20.3°, z=-73.5°. diff --git a/950K/text/rot_304.txt b/950K/text/rot_304.txt index 05c046a35d522c9b13721e4ef319c1d02296f213..1754d33bc29d1d44812915da06a42e8d1488fe82 100644 --- a/950K/text/rot_304.txt +++ b/950K/text/rot_304.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-19.66, -77.22, -43.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-14.45, -37.94, -25.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.54, -0.54) - Axis 2: (0.68, 0.72, -0.10) - Axis 3: (-0.34, 0.43, 0.84) + Axis 1: (-0.61, 0.09, 0.79) + Axis 2: (0.24, 0.97, 0.08) + Axis 3: (0.76, -0.23, 0.61) Rotation applied: x=138.1°, y=64.3°, z=-27.6°. diff --git a/950K/text/rot_305.txt b/950K/text/rot_305.txt index f65986c95ca930107cd4f17c7c88c29cc9f03faa..11df5bb025cb1915d0f98685290d253bcebc8d7b 100644 --- a/950K/text/rot_305.txt +++ b/950K/text/rot_305.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (70.16, 11.85, -56.28) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (40.57, 4.35, -25.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.56, 0.39, -0.72) - Axis 2: (-0.69, -0.71, 0.15) - Axis 3: (0.46, -0.58, -0.67) + Axis 1: (-0.11, 0.82, 0.56) + Axis 2: (0.59, 0.51, -0.63) + Axis 3: (0.80, -0.26, 0.54) Rotation applied: x=-72.0°, y=32.2°, z=-64.0°. diff --git a/950K/text/rot_306.txt b/950K/text/rot_306.txt index abc5bf34150516f48ae876fac18001c688c1afc9..8ab4fb337eec42aa3bd706c29c78482135c757a0 100644 --- a/950K/text/rot_306.txt +++ b/950K/text/rot_306.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-57.22, -0.70, 70.39) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-32.48, 4.59, 35.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, 0.82, -0.40) - Axis 2: (0.03, -0.43, -0.90) - Axis 3: (0.91, 0.38, -0.15) + Axis 1: (-0.80, -0.54, -0.25) + Axis 2: (-0.26, -0.05, 0.96) + Axis 3: (-0.53, 0.84, -0.10) Rotation applied: x=61.0°, y=5.3°, z=-159.3°. diff --git a/950K/text/rot_307.txt b/950K/text/rot_307.txt index 8af758437ab1531de4ffb5431554a6e41caedc8c..8abda2f10d44419e437a26bec29c7f661601fd4b 100644 --- a/950K/text/rot_307.txt +++ b/950K/text/rot_307.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-35.75, 71.28, 43.25) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.66, 38.78, 25.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, -0.20, -0.31) - Axis 2: (-0.34, 0.18, 0.92) - Axis 3: (0.13, -0.96, 0.24) + Axis 1: (-0.01, -0.79, 0.62) + Axis 2: (-0.65, 0.47, 0.59) + Axis 3: (0.76, 0.39, 0.52) Rotation applied: x=14.9°, y=22.4°, z=86.1°. diff --git a/950K/text/rot_308.txt b/950K/text/rot_308.txt index d16a07ac4bfc3c1281b4808e597a5f407f678395..b129f1b352692e74fdc54cc20afe3f9a3e0b99ee 100644 --- a/950K/text/rot_308.txt +++ b/950K/text/rot_308.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-54.24, 40.11, -60.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-25.43, 25.97, -31.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.62, -0.78, -0.06) - Axis 2: (-0.79, 0.62, 0.04) - Axis 3: (-0.01, -0.07, 1.00) + Axis 1: (-0.33, 0.21, 0.92) + Axis 2: (0.87, -0.30, 0.39) + Axis 3: (-0.36, -0.93, 0.09) Rotation applied: x=-95.0°, y=75.6°, z=9.3°. diff --git a/950K/text/rot_309.txt b/950K/text/rot_309.txt index 6c5b072857e148b0cab9e07ba4e677d13c62113a..b8617fc25d2e52df6d7153c3f447ec0ed785a433 100644 --- a/950K/text/rot_309.txt +++ b/950K/text/rot_309.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-75.85, 3.17, -49.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-40.87, -3.95, -25.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, -0.95, 0.26) - Axis 2: (0.25, 0.22, 0.94) - Axis 3: (0.96, -0.19, -0.21) + Axis 1: (-0.76, 0.29, 0.59) + Axis 2: (0.55, -0.20, 0.81) + Axis 3: (-0.35, -0.94, 0.01) Rotation applied: x=-128.7°, y=-25.4°, z=172.6°. diff --git a/950K/text/rot_31.txt b/950K/text/rot_31.txt index 47ef8459a4710fbfac9cddae621372b6012ce069..935ef6dbc44aa8fc504d150c0d64c1fd897437ac 100644 --- a/950K/text/rot_31.txt +++ b/950K/text/rot_31.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (14.38, 37.01, -81.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (10.01, 24.10, -40.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.74, -0.49) - Axis 2: (0.46, -0.67, 0.58) - Axis 3: (0.75, -0.04, -0.66) + Axis 1: (-0.87, 0.34, 0.36) + Axis 2: (0.25, -0.32, 0.91) + Axis 3: (0.42, 0.89, 0.19) Rotation applied: x=-104.1°, y=27.4°, z=-5.5°. diff --git a/950K/text/rot_310.txt b/950K/text/rot_310.txt index c2c21346fdf17bf14fb1b85c408a71f5ebaa8500..569d91c86cdc01d8afbb4d4d52f4fbae5b53343e 100644 --- a/950K/text/rot_310.txt +++ b/950K/text/rot_310.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-51.01, -72.11, 20.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-31.19, -34.48, 12.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.73, -0.65, -0.20) - Axis 2: (-0.22, -0.51, 0.83) - Axis 3: (-0.65, -0.56, -0.52) + Axis 1: (0.48, 0.30, 0.83) + Axis 2: (0.21, 0.87, -0.44) + Axis 3: (0.85, -0.38, -0.35) Rotation applied: x=15.9°, y=40.2°, z=-151.8°. diff --git a/950K/text/rot_311.txt b/950K/text/rot_311.txt index d0a10c81858665d6171372da1709b451cda841eb..20bc9a8059bb4bce633793f85c3b665c6f19a6c9 100644 --- a/950K/text/rot_311.txt +++ b/950K/text/rot_311.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (74.44, -4.82, 51.63) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (42.47, -3.14, 22.46) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.04, 0.86) - Axis 2: (-0.57, 0.73, -0.37) - Axis 3: (0.64, 0.68, 0.36) + Axis 1: (-0.33, -0.93, -0.18) + Axis 2: (0.57, -0.35, 0.74) + Axis 3: (0.75, -0.14, -0.65) Rotation applied: x=101.4°, y=-9.4°, z=54.7°. diff --git a/950K/text/rot_312.txt b/950K/text/rot_312.txt index 72432ac8d7abd609be010c60919a8d9a9f8c76e7..9f2f7a09edee2f158021197f84a2685404fe8c29 100644 --- a/950K/text/rot_312.txt +++ b/950K/text/rot_312.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (14.56, -81.63, -36.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.97, -40.49, -24.06) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, -0.49, 0.75) - Axis 2: (0.47, 0.59, 0.66) - Axis 3: (0.76, -0.65, 0.03) + Axis 1: (-0.88, 0.34, -0.32) + Axis 2: (0.25, 0.92, 0.31) + Axis 3: (0.40, 0.19, -0.90) Rotation applied: x=167.6°, y=-3.9°, z=-26.7°. diff --git a/950K/text/rot_313.txt b/950K/text/rot_313.txt index 996c6f59cdede105ad4f18eb2e30ed586c810cb3..e3c51ad9c762047ca37671ca93712abc986be5fa 100644 --- a/950K/text/rot_313.txt +++ b/950K/text/rot_313.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (62.13, 9.86, -65.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (29.21, 8.82, -37.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.63, -0.67, 0.40) - Axis 2: (-0.16, 0.40, 0.90) - Axis 3: (0.76, 0.63, -0.14) + Axis 1: (-0.63, -0.73, -0.27) + Axis 2: (-0.65, 0.31, 0.70) + Axis 3: (0.42, -0.61, 0.67) Rotation applied: x=-166.3°, y=0.1°, z=50.9°. diff --git a/950K/text/rot_314.txt b/950K/text/rot_314.txt index ffb31ee181b27b9dc54844c8574dcd71974507a9..f41b4feadd3ca65e10958e8eae9886436c53ea17 100644 --- a/950K/text/rot_314.txt +++ b/950K/text/rot_314.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (5.68, -89.66, -12.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-1.86, -47.10, -9.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.80, 0.10, -0.59) - Axis 2: (-0.41, -0.81, 0.42) - Axis 3: (-0.44, 0.58, 0.69) + Axis 1: (-0.58, 0.18, 0.79) + Axis 2: (-0.09, 0.96, -0.28) + Axis 3: (0.81, 0.23, 0.54) Rotation applied: x=98.8°, y=56.1°, z=-43.2°. diff --git a/950K/text/rot_315.txt b/950K/text/rot_315.txt index b0fb80f7981e2ce9a711934fe6deee08c67526fc..b4db2d93c89b35d4c03e3da31b6525714a469623 100644 --- a/950K/text/rot_315.txt +++ b/950K/text/rot_315.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (2.81, -72.72, -54.16) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (6.28, -40.12, -25.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.29, -0.54) - Axis 2: (-0.48, 0.25, 0.84) - Axis 3: (0.38, 0.92, -0.06) + Axis 1: (0.57, 0.72, -0.40) + Axis 2: (0.00, -0.49, -0.87) + Axis 3: (0.82, -0.49, 0.28) Rotation applied: x=-110.1°, y=-17.1°, z=-112.9°. diff --git a/950K/text/rot_316.txt b/950K/text/rot_316.txt index aafe785d747f3b7422b1a956b8d3984b1af64aa2..60e22db211339a800090fc517d9b6a87601a82ee 100644 --- a/950K/text/rot_316.txt +++ b/950K/text/rot_316.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-68.71, -50.87, -30.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-32.46, -30.94, -17.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.69, -0.70, -0.18) - Axis 2: (0.42, 0.18, 0.89) - Axis 3: (-0.59, -0.69, 0.42) + Axis 1: (-0.37, -0.53, 0.76) + Axis 2: (-0.82, -0.20, -0.53) + Axis 3: (-0.43, 0.82, 0.36) Rotation applied: x=-160.3°, y=-34.6°, z=-119.4°. diff --git a/950K/text/rot_317.txt b/950K/text/rot_317.txt index f66685fcdfb72f7337ecfa27a6b9053db0bed757..05107fcb01a227cca2c2a0642802148669737c4e 100644 --- a/950K/text/rot_317.txt +++ b/950K/text/rot_317.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (55.44, 46.20, 54.98) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (26.82, 21.75, 33.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.41, 0.53, -0.75) - Axis 2: (0.06, -0.83, -0.55) - Axis 3: (0.91, -0.18, 0.37) + Axis 1: (-0.86, 0.51, -0.09) + Axis 2: (0.44, 0.82, 0.38) + Axis 3: (-0.26, -0.28, 0.92) Rotation applied: x=-11.3°, y=-20.0°, z=-25.6°. diff --git a/950K/text/rot_318.txt b/950K/text/rot_318.txt index 07e80cd5eb7c1ef61023b5d2d16b7d5eeb85adab..d843ebe497b69341a22a73869e074a82ce1b0600 100644 --- a/950K/text/rot_318.txt +++ b/950K/text/rot_318.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-7.28, 85.01, -30.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-2.71, 42.94, -21.60) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.14, 0.39, 0.91) - Axis 2: (0.63, 0.74, -0.22) - Axis 3: (0.76, -0.55, 0.35) + Axis 1: (-0.96, 0.19, -0.20) + Axis 2: (0.20, 0.98, -0.03) + Axis 3: (0.19, -0.07, -0.98) Rotation applied: x=146.0°, y=23.9°, z=158.6°. diff --git a/950K/text/rot_319.txt b/950K/text/rot_319.txt index 1d92eef19908bd061a9039657b8fba776bc5f4c4..a7f1dc4ead59827a769296c2995551861b4ab5fd 100644 --- a/950K/text/rot_319.txt +++ b/950K/text/rot_319.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-35.97, -71.55, -42.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-22.40, -34.17, -25.47) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.52, 0.66, -0.53) - Axis 2: (0.82, 0.56, -0.11) - Axis 3: (-0.23, 0.49, 0.84) + Axis 1: (-0.57, 0.22, 0.79) + Axis 2: (0.44, 0.90, 0.07) + Axis 3: (0.70, -0.39, 0.61) Rotation applied: x=136.8°, y=64.4°, z=-41.1°. diff --git a/950K/text/rot_32.txt b/950K/text/rot_32.txt index 4c0ac8a6707ccca6450d56153232bae97d358cc9..85bfde36913f9c0dbf74c3f1708942aeea4f7437 100644 --- a/950K/text/rot_32.txt +++ b/950K/text/rot_32.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-30.47, 57.70, -63.03) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-21.48, 28.76, -32.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.28, 0.28) - Axis 2: (0.28, 0.06, 0.96) - Axis 3: (-0.28, 0.96, 0.02) + Axis 1: (-0.12, 0.90, 0.42) + Axis 2: (-0.05, 0.42, -0.91) + Axis 3: (0.99, 0.13, 0.01) Rotation applied: x=-127.1°, y=-14.3°, z=110.1°. diff --git a/950K/text/rot_320.txt b/950K/text/rot_320.txt index 9cd01a4924032fcda15662e147937040aadb8ff5..41d79410c671cb147b9682ad1b510e4f392c70b0 100644 --- a/950K/text/rot_320.txt +++ b/950K/text/rot_320.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (36.68, -29.50, 77.55) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (21.50, -20.13, 38.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, -0.74, -0.55) - Axis 2: (-0.25, -0.66, 0.71) - Axis 3: (0.88, 0.15, 0.45) + Axis 1: (-0.90, -0.43, -0.12) + Axis 2: (0.00, -0.27, 0.96) + Axis 3: (-0.45, 0.86, 0.24) Rotation applied: x=74.1°, y=-13.0°, z=11.1°. diff --git a/950K/text/rot_321.txt b/950K/text/rot_321.txt index a997a2101005c984a648db948326ab7c6082fb90..797e177bbcd4acb857f1492322f78f4ac9060682 100644 --- a/950K/text/rot_321.txt +++ b/950K/text/rot_321.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-21.60, 43.43, 76.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-7.73, 19.49, 43.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, 0.57, -0.44) - Axis 2: (0.62, 0.16, -0.77) - Axis 3: (0.37, 0.80, 0.47) + Axis 1: (-0.58, -0.81, -0.09) + Axis 2: (0.61, -0.37, -0.70) + Axis 3: (-0.53, 0.46, -0.71) Rotation applied: x=12.3°, y=-20.6°, z=52.6°. diff --git a/950K/text/rot_322.txt b/950K/text/rot_322.txt index f56ee5a63e202c737e3bb542e3678a3f2767f6fd..7673034782db6c4cef5a0473ee41eba138ff4cf7 100644 --- a/950K/text/rot_322.txt +++ b/950K/text/rot_322.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-60.54, 61.41, 28.19) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-30.01, 36.05, 10.83) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, 0.57, -0.75) - Axis 2: (-0.01, -0.79, -0.61) - Axis 3: (0.95, -0.21, 0.25) + Axis 1: (-0.87, -0.16, -0.47) + Axis 2: (-0.47, 0.58, 0.67) + Axis 3: (-0.16, -0.80, 0.58) Rotation applied: x=90.0°, y=27.4°, z=173.0°. diff --git a/950K/text/rot_323.txt b/950K/text/rot_323.txt index f6c1cfa80782761ff44d4823e3126666e35fd381..9a656c564b22d88c3afe6b2bac20d719a15338d8 100644 --- a/950K/text/rot_323.txt +++ b/950K/text/rot_323.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (73.25, -10.77, 52.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (38.89, 0.05, 28.37) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, -0.99, -0.14) - Axis 2: (0.99, 0.06, -0.13) - Axis 3: (0.14, -0.14, 0.98) + Axis 1: (-0.30, -0.17, 0.94) + Axis 2: (0.91, -0.33, 0.23) + Axis 3: (-0.27, -0.93, -0.25) Rotation applied: x=21.9°, y=-85.5°, z=-162.5°. diff --git a/950K/text/rot_324.txt b/950K/text/rot_324.txt index 0567204daaafb55d2b5cde67c1e814d23b96cad0..eead61ac68b91f10245ae20dc46e83fa0399f1fb 100644 --- a/950K/text/rot_324.txt +++ b/950K/text/rot_324.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-1.45, -90.71, -0.13) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (5.02, -47.88, -0.03) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-1.00, -0.05, -0.07) - Axis 2: (-0.08, 0.72, 0.69) - Axis 3: (-0.02, -0.69, 0.72) + Axis 1: (-0.07, -0.32, 0.94) + Axis 2: (0.26, 0.91, 0.33) + Axis 3: (0.96, -0.27, -0.02) Rotation applied: x=-146.2°, y=-58.1°, z=-80.2°. diff --git a/950K/text/rot_325.txt b/950K/text/rot_325.txt index 23a261915775c0ef370f4ccf5a56dde6923bc7c4..ac8db33aebedebe5883306e144303ef1c5adae2d 100644 --- a/950K/text/rot_325.txt +++ b/950K/text/rot_325.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-66.51, -24.77, -56.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-38.25, -8.60, -27.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.82, 0.31) - Axis 2: (0.85, 0.53, -0.07) - Axis 3: (0.22, -0.23, 0.95) + Axis 1: (-0.17, -0.41, 0.89) + Axis 2: (0.66, 0.63, 0.41) + Axis 3: (0.73, -0.66, -0.17) Rotation applied: x=-68.3°, y=63.8°, z=103.7°. diff --git a/950K/text/rot_326.txt b/950K/text/rot_326.txt index 9f5527af7b72a440643a921ef004ba48de7c5ebe..799d2a03255fe0b61c5d4d50adda960f66c589bf 100644 --- a/950K/text/rot_326.txt +++ b/950K/text/rot_326.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-14.04, 18.28, 87.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-4.41, 14.56, 45.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.87, 0.17) - Axis 2: (0.52, -0.11, 0.85) - Axis 3: (0.72, -0.49, -0.50) + Axis 1: (-0.88, 0.47, 0.09) + Axis 2: (0.00, -0.19, 0.98) + Axis 3: (0.48, 0.86, 0.16) Rotation applied: x=50.4°, y=-16.9°, z=140.9°. diff --git a/950K/text/rot_327.txt b/950K/text/rot_327.txt index 593e37606efbe9e2a0740d78deb9471b0d4d6e73..207f02cec2a637b0b9fd4ac5088b1af7414cd07c 100644 --- a/950K/text/rot_327.txt +++ b/950K/text/rot_327.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-3.99, -0.55, 90.63) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-6.62, 3.32, 47.57) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.57, -0.10) - Axis 2: (0.33, 0.59, 0.74) - Axis 3: (0.48, 0.57, -0.67) + Axis 1: (-0.56, -0.78, 0.29) + Axis 2: (0.36, 0.09, 0.93) + Axis 3: (0.75, -0.62, -0.23) Rotation applied: x=48.2°, y=-29.2°, z=-136.4°. diff --git a/950K/text/rot_328.txt b/950K/text/rot_328.txt index f598a93f6fd4b12a616ae8ba1a59f3eed657834b..d8874dc80fe3151d161e60cb988ff932a5217126 100644 --- a/950K/text/rot_328.txt +++ b/950K/text/rot_328.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-36.45, 74.49, 36.79) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.96, 40.93, 21.16) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.27, -0.22) - Axis 2: (-0.30, 0.28, 0.91) - Axis 3: (-0.18, 0.92, -0.34) + Axis 1: (0.06, -0.71, 0.70) + Axis 2: (-0.64, 0.52, 0.57) + Axis 3: (0.77, 0.48, 0.42) Rotation applied: x=18.5°, y=29.3°, z=90.1°. diff --git a/950K/text/rot_329.txt b/950K/text/rot_329.txt index a838ef3525aa63caf756b54199cbe33cc9d9cfee..838c8d6609ca2b42aea4220f2d6f9e8ff5a06c25 100644 --- a/950K/text/rot_329.txt +++ b/950K/text/rot_329.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (75.42, 44.89, -22.95) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (42.68, 18.67, -12.14) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.90, 0.05) - Axis 2: (0.80, 0.36, 0.48) - Axis 3: (-0.42, -0.26, 0.87) + Axis 1: (-0.03, -0.09, 1.00) + Axis 2: (0.70, 0.71, 0.09) + Axis 3: (0.71, -0.70, -0.05) Rotation applied: x=25.4°, y=72.4°, z=12.2°. diff --git a/950K/text/rot_33.txt b/950K/text/rot_33.txt index 5ec2084773d3a30e3871e09ef8023bfa7343eb75..716d3e37fb7612869891176966ab8c65031678ba 100644 --- a/950K/text/rot_33.txt +++ b/950K/text/rot_33.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (90.38, -5.36, 5.73) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (48.11, 1.36, -0.94) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.02, -0.77, 0.64) - Axis 2: (0.73, -0.45, -0.52) - Axis 3: (0.69, 0.45, 0.57) + Axis 1: (-0.31, -0.59, -0.75) + Axis 2: (-0.89, 0.46, 0.01) + Axis 3: (-0.34, -0.67, 0.66) Rotation applied: x=156.2°, y=-35.3°, z=50.3°. diff --git a/950K/text/rot_330.txt b/950K/text/rot_330.txt index 2c2305a58c892c006f28f2f22729b7dd3ebba616..37490b71d0a640f422d9fcf57aedd2bdd8fb7305 100644 --- a/950K/text/rot_330.txt +++ b/950K/text/rot_330.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-80.72, -3.76, -41.23) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-43.11, -7.50, -20.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.07, -0.93, 0.37) - Axis 2: (0.34, 0.32, 0.88) - Axis 3: (0.94, -0.19, -0.29) + Axis 1: (-0.70, 0.33, 0.64) + Axis 2: (0.64, -0.10, 0.76) + Axis 3: (-0.31, -0.94, 0.14) Rotation applied: x=-121.4°, y=-30.7°, z=171.0°. diff --git a/950K/text/rot_331.txt b/950K/text/rot_331.txt index 76c3d3be5b4c8e87de91b225f9434bee85a85e36..fcffe3e6a25b3aca7f758a77068fb72f11ac745e 100644 --- a/950K/text/rot_331.txt +++ b/950K/text/rot_331.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (61.49, 15.51, 64.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.73, 11.80, 36.79) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, 0.56, 0.44) - Axis 2: (0.69, 0.70, 0.19) - Axis 3: (0.20, -0.43, 0.88) + Axis 1: (-0.10, -0.70, 0.71) + Axis 2: (0.90, 0.25, 0.37) + Axis 3: (-0.43, 0.67, 0.61) Rotation applied: x=-4.8°, y=-60.5°, z=-93.4°. diff --git a/950K/text/rot_332.txt b/950K/text/rot_332.txt index 2f50f004a024713972a2a24f1b1eae83eeb0b518..676b640c018a28c48106bbbf7d93b3fb118b3b64 100644 --- a/950K/text/rot_332.txt +++ b/950K/text/rot_332.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (34.05, 83.77, -7.35) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (12.58, 46.29, -4.11) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.95, 0.32, 0.03) - Axis 2: (-0.19, -0.63, 0.75) - Axis 3: (0.26, 0.70, 0.66) + Axis 1: (0.17, 0.36, 0.92) + Axis 2: (0.58, 0.72, -0.39) + Axis 3: (0.80, -0.59, 0.09) Rotation applied: x=-149.1°, y=-53.1°, z=81.1°. diff --git a/950K/text/rot_333.txt b/950K/text/rot_333.txt index 5bec9e59679f7fe07db4e1b695dfe5fadc8dc303..27bc3115df8733f80646c54039c27b05ccefbcbb 100644 --- a/950K/text/rot_333.txt +++ b/950K/text/rot_333.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (38.51, 33.68, -74.92) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (25.41, 15.66, -37.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.44, -0.31) - Axis 2: (0.51, 0.82, -0.23) - Axis 3: (-0.16, 0.36, 0.92) + Axis 1: (0.09, 0.67, 0.74) + Axis 2: (0.23, 0.71, -0.67) + Axis 3: (0.97, -0.23, 0.09) Rotation applied: x=-97.3°, y=53.7°, z=-75.1°. diff --git a/950K/text/rot_334.txt b/950K/text/rot_334.txt index 73ad96f4161a1e715acafb12584f8d48ec29cd03..b0325ad3c9f0a66466a5a202c34d46b431497fd6 100644 --- a/950K/text/rot_334.txt +++ b/950K/text/rot_334.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-68.50, -16.71, 57.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-37.99, -3.38, 29.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.31, -0.93, 0.21) - Axis 2: (-0.18, 0.16, 0.97) - Axis 3: (0.93, 0.34, 0.12) + Axis 1: (-0.76, -0.40, -0.52) + Axis 2: (-0.42, -0.31, 0.85) + Axis 3: (-0.50, 0.87, 0.07) Rotation applied: x=48.0°, y=19.8°, z=-164.6°. diff --git a/950K/text/rot_335.txt b/950K/text/rot_335.txt index 100db88b60dc07d1818fa419819a9eb94d9f4ea7..ce7d3cbd1f8b94869e1fb4180884b662435b09c3 100644 --- a/950K/text/rot_335.txt +++ b/950K/text/rot_335.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-20.32, -76.24, 44.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-15.81, -40.39, 20.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, -0.02, -0.54) - Axis 2: (-0.52, -0.23, 0.82) - Axis 3: (0.14, -0.97, -0.19) + Axis 1: (0.37, -0.78, -0.51) + Axis 2: (-0.12, -0.58, 0.81) + Axis 3: (0.92, 0.24, 0.31) Rotation applied: x=70.8°, y=24.5°, z=-81.0°. diff --git a/950K/text/rot_336.txt b/950K/text/rot_336.txt index 9e9b7642ea0775b61e0a0d5fdfad9dff89df402a..fb2f6d5fbfa0a887883f406a086d14cf498377c6 100644 --- a/950K/text/rot_336.txt +++ b/950K/text/rot_336.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (61.28, -27.81, -60.84) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.69, -18.85, -33.75) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.69, -0.66, -0.29) - Axis 2: (-0.70, 0.71, 0.04) - Axis 3: (-0.18, -0.23, 0.96) + Axis 1: (0.12, -0.53, 0.84) + Axis 2: (0.90, -0.30, -0.32) + Axis 3: (0.42, 0.80, 0.44) Rotation applied: x=-179.3°, y=73.0°, z=100.0°. diff --git a/950K/text/rot_337.txt b/950K/text/rot_337.txt index 958b1a84c74597d7a13a1e2faaf971fe2b884ee0..86862606e00ec59a88498c384791f4ca4dea908a 100644 --- a/950K/text/rot_337.txt +++ b/950K/text/rot_337.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-13.77, -89.37, -7.36) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-1.66, -47.84, -5.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.99, 0.07, 0.15) - Axis 2: (0.16, 0.64, 0.75) - Axis 3: (0.04, -0.76, 0.65) + Axis 1: (0.09, -0.41, 0.91) + Axis 2: (0.45, 0.83, 0.34) + Axis 3: (0.89, -0.38, -0.26) Rotation applied: x=-164.5°, y=-49.6°, z=-72.6°. diff --git a/950K/text/rot_338.txt b/950K/text/rot_338.txt index 41cb53407b0d684eb86bb42e5bb1bf1f2725c55d..d4b485e00c2947e61eea1b415fce4fcf63dd82eb 100644 --- a/950K/text/rot_338.txt +++ b/950K/text/rot_338.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (27.06, -85.83, 11.42) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (14.69, -45.84, 0.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.12, 0.03, 0.99) - Axis 2: (0.44, 0.90, 0.03) - Axis 3: (0.89, -0.44, 0.12) + Axis 1: (-0.99, 0.01, -0.14) + Axis 2: (-0.06, -0.94, 0.35) + Axis 3: (-0.12, 0.35, 0.93) Rotation applied: x=127.8°, y=0.2°, z=-14.0°. diff --git a/950K/text/rot_339.txt b/950K/text/rot_339.txt index 393f7bc3641e46860850fc172c8ad98f4099ceed..f068949e17d18b25cbd6f7f503d1e19bf7f128c3 100644 --- a/950K/text/rot_339.txt +++ b/950K/text/rot_339.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-69.15, 57.10, -13.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-40.01, 25.59, -7.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.81, -0.04) - Axis 2: (0.47, -0.37, 0.80) - Axis 3: (0.66, -0.44, -0.60) + Axis 1: (-0.38, 0.26, 0.89) + Axis 2: (-0.48, 0.76, -0.43) + Axis 3: (0.79, 0.59, 0.17) Rotation applied: x=-153.5°, y=-48.1°, z=157.6°. diff --git a/950K/text/rot_34.txt b/950K/text/rot_34.txt index 82fe043ce2181173f64f110de7f3daef65db658c..1c5c6f16ba8ff98ae81a475755c4958c1d242ac1 100644 --- a/950K/text/rot_34.txt +++ b/950K/text/rot_34.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (63.96, 60.17, -22.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (30.21, 33.87, -16.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.67, 0.37, -0.64) - Axis 2: (0.71, 0.06, -0.70) - Axis 3: (0.22, 0.93, 0.31) + Axis 1: (-0.09, 0.80, 0.59) + Axis 2: (0.92, 0.30, -0.27) + Axis 3: (-0.39, 0.51, -0.76) Rotation applied: x=169.7°, y=-21.1°, z=90.9°. diff --git a/950K/text/rot_340.txt b/950K/text/rot_340.txt index 742ba129a1530b003bb270a0dd8ebd254b5cc906..282d4b08d8e17a52c8bbe187b5984353c7e7dd43 100644 --- a/950K/text/rot_340.txt +++ b/950K/text/rot_340.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-11.21, 81.99, -37.16) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-0.48, 44.59, -18.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.16, -0.22) - Axis 2: (0.23, -0.92, -0.33) - Axis 3: (-0.14, -0.37, 0.92) + Axis 1: (-0.21, 0.06, 0.98) + Axis 2: (-0.45, 0.88, -0.15) + Axis 3: (0.87, 0.47, 0.16) Rotation applied: x=-29.8°, y=68.8°, z=32.2°. diff --git a/950K/text/rot_341.txt b/950K/text/rot_341.txt index 9ae9bf453d44ca2182b51e1a9dfce06099373faa..de17d7e85f5e7bcb9b302cc11edb448804326708 100644 --- a/950K/text/rot_341.txt +++ b/950K/text/rot_341.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-70.94, -9.63, -55.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-37.36, -10.78, -28.38) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.01, -0.97, 0.26) - Axis 2: (0.13, 0.26, 0.96) - Axis 3: (0.99, -0.02, -0.13) + Axis 1: (-0.84, 0.15, 0.52) + Axis 2: (0.51, -0.11, 0.85) + Axis 3: (-0.18, -0.98, -0.01) Rotation applied: x=-129.1°, y=-20.7°, z=-177.1°. diff --git a/950K/text/rot_342.txt b/950K/text/rot_342.txt index a78d5b12e6275b3e6a9a71929b96ea9bfdf7d558..e4efec3b77039de9aa097436cbd265428c99d6b0 100644 --- a/950K/text/rot_342.txt +++ b/950K/text/rot_342.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-3.39, 28.30, 86.12) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (2.98, 11.86, 46.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, 0.49, -0.13) - Axis 2: (-0.34, -0.37, 0.86) - Axis 3: (0.38, 0.79, 0.49) + Axis 1: (0.47, 0.88, 0.07) + Axis 2: (0.42, -0.16, -0.89) + Axis 3: (0.77, -0.45, 0.45) Rotation applied: x=32.2°, y=-18.2°, z=55.0°. diff --git a/950K/text/rot_343.txt b/950K/text/rot_343.txt index 0feabf51cf1f471a6227027a5b7d574f06d0c221..5ef759e8295a26bf048cf8c980a370aa07c85a3e 100644 --- a/950K/text/rot_343.txt +++ b/950K/text/rot_343.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (70.08, 28.96, -49.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (38.72, 9.80, -26.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, 0.97, 0.13) - Axis 2: (0.97, 0.20, 0.17) - Axis 3: (-0.14, -0.16, 0.98) + Axis 1: (0.29, -0.08, 0.95) + Axis 2: (-0.81, -0.55, 0.20) + Axis 3: (-0.51, 0.83, 0.23) Rotation applied: x=-150.3°, y=87.8°, z=-174.7°. diff --git a/950K/text/rot_344.txt b/950K/text/rot_344.txt index b240a90aee051269886053b8577025f21265af4e..e6fbd21137aca4314bf8d820fd62378671aea049 100644 --- a/950K/text/rot_344.txt +++ b/950K/text/rot_344.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-48.43, 49.63, 58.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-28.74, 21.52, 32.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.85, 0.22) - Axis 2: (-0.87, 0.49, -0.02) - Axis 3: (0.09, 0.20, 0.97) + Axis 1: (0.46, -0.01, 0.89) + Axis 2: (-0.55, 0.78, 0.30) + Axis 3: (0.69, 0.63, -0.36) Rotation applied: x=7.9°, y=-78.2°, z=-1.6°. diff --git a/950K/text/rot_345.txt b/950K/text/rot_345.txt index 8b3a7c41977d6aa8816709f8cb6893bd9ff519dd..b0141df028743df87ec32abe79ed0a5d9862945b 100644 --- a/950K/text/rot_345.txt +++ b/950K/text/rot_345.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-75.05, 22.49, -45.73) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-42.59, 8.07, -20.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, -0.62, 0.62) - Axis 2: (0.51, 0.37, 0.78) - Axis 3: (0.71, -0.69, -0.13) + Axis 1: (-0.42, 0.79, 0.44) + Axis 2: (-0.56, 0.16, -0.81) + Axis 3: (0.72, 0.59, -0.38) Rotation applied: x=-104.1°, y=-21.4°, z=134.2°. diff --git a/950K/text/rot_346.txt b/950K/text/rot_346.txt index 4aa95c7c78893820183ec93ebb1fa9b9877471d2..7544731e69aa9b32736b8915f526e9f116586930 100644 --- a/950K/text/rot_346.txt +++ b/950K/text/rot_346.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-66.19, 19.75, 58.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-35.45, 15.63, 28.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.10, -0.86, 0.50) - Axis 2: (-0.07, 0.49, 0.87) - Axis 3: (0.99, 0.12, 0.01) + Axis 1: (-0.87, -0.33, -0.37) + Axis 2: (-0.42, 0.09, 0.90) + Axis 3: (0.27, -0.94, 0.22) Rotation applied: x=66.7°, y=14.4°, z=-173.7°. diff --git a/950K/text/rot_347.txt b/950K/text/rot_347.txt index b9235262c6b7c79a6486151a1fbb693c95bd2d93..f06346bb20665f0a3fd6dadd6106f35f734826e6 100644 --- a/950K/text/rot_347.txt +++ b/950K/text/rot_347.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-25.55, 58.08, 64.84) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-8.01, 32.48, 34.62) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.94, -0.33, 0.01) - Axis 2: (0.01, 0.01, 1.00) - Axis 3: (-0.33, 0.94, -0.01) + Axis 1: (0.32, -0.84, 0.43) + Axis 2: (-0.43, 0.28, 0.86) + Axis 3: (0.84, 0.46, 0.28) Rotation applied: x=36.8°, y=12.2°, z=102.0°. diff --git a/950K/text/rot_348.txt b/950K/text/rot_348.txt index 2dc149252446ab8d52ba9c049dc8cb70d722d8c6..e88e1ca32bde4e71b49a0ce9da56988e635b93be 100644 --- a/950K/text/rot_348.txt +++ b/950K/text/rot_348.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (58.47, -50.46, -47.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (26.63, -30.45, -26.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.78, -0.60, -0.20) - Axis 2: (-0.57, 0.80, -0.18) - Axis 3: (-0.27, 0.03, 0.96) + Axis 1: (-0.01, -0.33, 0.94) + Axis 2: (0.85, -0.50, -0.16) + Axis 3: (0.53, 0.80, 0.28) Rotation applied: x=143.2°, y=85.6°, z=53.3°. diff --git a/950K/text/rot_349.txt b/950K/text/rot_349.txt index 6618c155196e9003d2da7b3ab43a18a18141a947..c05fd45860f33d665fb46ade21f9742ffe9c1181 100644 --- a/950K/text/rot_349.txt +++ b/950K/text/rot_349.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (25.65, 60.30, -62.73) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (15.63, 35.20, -28.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.52, -0.76) - Axis 2: (0.38, -0.85, 0.38) - Axis 3: (0.84, 0.13, -0.53) + Axis 1: (-0.91, 0.25, 0.34) + Axis 2: (0.12, -0.61, 0.79) + Axis 3: (0.40, 0.75, 0.52) Rotation applied: x=-83.2°, y=20.4°, z=1.2°. diff --git a/950K/text/rot_35.txt b/950K/text/rot_35.txt index 24374d51e32e5b255c821c65f3cf82340327c1a4..87acbf6fc3df77d57e3f73b4f991d93aeabedb1c 100644 --- a/950K/text/rot_35.txt +++ b/950K/text/rot_35.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-36.04, 83.23, 2.09) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-22.13, 42.37, 5.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, -0.29, 0.83) - Axis 2: (0.84, -0.43, 0.33) - Axis 3: (-0.26, -0.86, -0.45) + Axis 1: (-0.60, -0.60, -0.53) + Axis 2: (0.47, -0.80, 0.37) + Axis 3: (-0.65, -0.02, 0.76) Rotation applied: x=-68.8°, y=-37.2°, z=62.7°. diff --git a/950K/text/rot_350.txt b/950K/text/rot_350.txt index 26c1d17fccdc1d72bb40e16554d7c230a30e0015..c80aec647e66b4f492ed92f2d8675a4c69d17425 100644 --- a/950K/text/rot_350.txt +++ b/950K/text/rot_350.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-2.25, -43.12, 79.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-2.67, -27.62, 39.34) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, 0.83, 0.53) - Axis 2: (0.71, 0.25, -0.66) - Axis 3: (0.68, -0.50, 0.54) + Axis 1: (-0.92, 0.33, -0.21) + Axis 2: (-0.27, -0.14, 0.95) + Axis 3: (0.28, 0.93, 0.22) Rotation applied: x=74.8°, y=-18.8°, z=-34.4°. diff --git a/950K/text/rot_351.txt b/950K/text/rot_351.txt index e0d55a639f0560622825310c7213cdce430e7351..47a56e3ba99baa07493702a209e5eeb8ba417e9f 100644 --- a/950K/text/rot_351.txt +++ b/950K/text/rot_351.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-50.93, 72.87, -18.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-22.47, 41.84, -7.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, -0.54, -0.23) - Axis 2: (-0.57, 0.63, 0.53) - Axis 3: (0.14, -0.56, 0.82) + Axis 1: (-0.10, -0.23, 0.97) + Axis 2: (0.81, -0.58, -0.05) + Axis 3: (0.58, 0.78, 0.24) Rotation applied: x=-6.4°, y=60.7°, z=80.9°. diff --git a/950K/text/rot_352.txt b/950K/text/rot_352.txt index a1e3af893348689d37564e69dd885c2375cc5205..d575590b174617ac6755386f4d52437021f4b9c1 100644 --- a/950K/text/rot_352.txt +++ b/950K/text/rot_352.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-18.04, -13.41, 87.89) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-3.89, -6.46, 47.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.18, -0.16) - Axis 2: (0.04, -0.78, 0.63) - Axis 3: (-0.24, 0.61, 0.76) + Axis 1: (0.25, -0.88, -0.41) + Axis 2: (-0.38, -0.48, 0.79) + Axis 3: (0.89, 0.04, 0.45) Rotation applied: x=31.6°, y=-38.9°, z=98.6°. diff --git a/950K/text/rot_353.txt b/950K/text/rot_353.txt index fdacc777ed4091d59d3ceed0e430ec634016333b..d437c4743d7b467d69fdb08f3ed5129ccdb148dd 100644 --- a/950K/text/rot_353.txt +++ b/950K/text/rot_353.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (48.29, 46.47, 61.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (20.63, 25.45, 35.28) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, 0.08, 0.52) - Axis 2: (0.20, 0.96, 0.18) - Axis 3: (-0.48, 0.25, -0.84) + Axis 1: (-0.37, 0.64, -0.67) + Axis 2: (-0.64, -0.70, -0.32) + Axis 3: (0.67, -0.31, -0.67) Rotation applied: x=-12.6°, y=-57.3°, z=-53.1°. diff --git a/950K/text/rot_354.txt b/950K/text/rot_354.txt index bdff82fde4dd3261c6962eb17d08d3c7989740ee..4bcdcec6e2e7527aa9e96ea107f26f7c03f7d19e 100644 --- a/950K/text/rot_354.txt +++ b/950K/text/rot_354.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-51.15, -70.05, -26.60) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-30.34, -33.29, -17.00) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, 0.66, -0.55) - Axis 2: (0.86, 0.42, -0.30) - Axis 3: (-0.03, 0.62, 0.78) + Axis 1: (-0.40, 0.40, 0.82) + Axis 2: (0.56, 0.82, -0.12) + Axis 3: (0.73, -0.41, 0.55) Rotation applied: x=111.3°, y=62.6°, z=-72.1°. diff --git a/950K/text/rot_355.txt b/950K/text/rot_355.txt index c344abdc9ef6d739f9232e6b68d823c84e8fb346..409b504145f7afe559cf096bf98aa8fa3e93c34b 100644 --- a/950K/text/rot_355.txt +++ b/950K/text/rot_355.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-71.53, 40.14, -38.76) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-34.77, 21.53, -25.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.02, 0.85) - Axis 2: (-0.28, 0.94, -0.20) - Axis 3: (0.80, 0.34, 0.49) + Axis 1: (-0.62, -0.71, -0.35) + Axis 2: (-0.73, 0.68, -0.09) + Axis 3: (-0.29, -0.20, 0.93) Rotation applied: x=148.1°, y=32.9°, z=-141.4°. diff --git a/950K/text/rot_356.txt b/950K/text/rot_356.txt index 6736ef71567069f3417e39d5e8fac045b515ab5f..13685b467e9ce7ed3746ef7fceda56d0aa2a24fc 100644 --- a/950K/text/rot_356.txt +++ b/950K/text/rot_356.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-72.65, -8.75, -53.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-37.92, 0.99, -29.64) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.15, -0.96, 0.25) - Axis 2: (-0.98, 0.18, 0.08) - Axis 3: (0.13, 0.23, 0.96) + Axis 1: (-0.30, 0.31, 0.90) + Axis 2: (-0.94, -0.26, -0.23) + Axis 3: (-0.16, 0.92, -0.36) Rotation applied: x=169.3°, y=80.0°, z=-56.1°. diff --git a/950K/text/rot_357.txt b/950K/text/rot_357.txt index 1bc87c48d6e0df37e15d06f8f08c0ec18ddee396..21a7eb326455ee2d3eb717d2251046cf9dda4e26 100644 --- a/950K/text/rot_357.txt +++ b/950K/text/rot_357.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (64.23, 11.02, 63.11) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (33.64, 11.53, 32.45) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.12, -0.98, 0.14) - Axis 2: (-0.99, -0.13, -0.00) - Axis 3: (-0.02, 0.14, 0.99) + Axis 1: (-0.44, 0.05, 0.90) + Axis 2: (0.88, -0.16, 0.44) + Axis 3: (-0.17, -0.99, -0.03) Rotation applied: x=89.1°, y=-70.9°, z=136.0°. diff --git a/950K/text/rot_358.txt b/950K/text/rot_358.txt index 4053717ce53c92f31baac05d56c2f4ce4ab678bd..57df00c7d7d7ec994667609e3fb13dfc74cde62a 100644 --- a/950K/text/rot_358.txt +++ b/950K/text/rot_358.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (3.63, 67.71, 60.27) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (7.41, 34.31, 32.95) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, 0.24, -0.12) - Axis 2: (-0.10, 0.09, 0.99) - Axis 3: (0.25, 0.97, -0.06) + Axis 1: (0.25, 0.84, -0.48) + Axis 2: (0.30, -0.54, -0.79) + Axis 3: (0.92, -0.05, 0.39) Rotation applied: x=28.9°, y=14.1°, z=66.8°. diff --git a/950K/text/rot_359.txt b/950K/text/rot_359.txt index 9b8c70c65989901b1cdc72c007f16953862043bb..6b275075b0d0d8413a5ffb080977bab3477726b1 100644 --- a/950K/text/rot_359.txt +++ b/950K/text/rot_359.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-63.82, 50.30, -40.33) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-37.73, 23.19, -18.87) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.66, -0.57, 0.49) - Axis 2: (0.55, 0.07, 0.83) - Axis 3: (-0.51, 0.82, 0.27) + Axis 1: (-0.21, 0.78, 0.59) + Axis 2: (-0.46, 0.45, -0.77) + Axis 3: (0.87, 0.43, -0.26) Rotation applied: x=-112.7°, y=-29.2°, z=121.9°. diff --git a/950K/text/rot_36.txt b/950K/text/rot_36.txt index b74f0746fdfb6c38d05ec952f0e3ca58479835d5..380fb0446c719a7d5cf8d4c045c61b41210f5a4b 100644 --- a/950K/text/rot_36.txt +++ b/950K/text/rot_36.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-70.10, 49.62, 29.22) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-34.83, 25.94, 20.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.02, -0.90) - Axis 2: (-0.88, -0.19, 0.43) - Axis 3: (0.16, -0.98, -0.10) + Axis 1: (-0.22, -0.97, 0.11) + Axis 2: (-0.96, 0.24, 0.12) + Axis 3: (0.14, 0.08, 0.99) Rotation applied: x=-25.7°, y=-6.8°, z=85.4°. diff --git a/950K/text/rot_360.txt b/950K/text/rot_360.txt index 2dd79442f54a896de367309d32e8175b2a3a967f..22274da74e8b41526bf4921a8d1a25bc3c8ffee6 100644 --- a/950K/text/rot_360.txt +++ b/950K/text/rot_360.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (66.15, 60.54, -13.74) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (36.96, 30.79, -1.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, 0.28, -0.89) - Axis 2: (-0.16, -0.96, -0.24) - Axis 3: (0.92, -0.06, -0.38) + Axis 1: (-0.76, 0.46, 0.46) + Axis 2: (-0.39, -0.89, 0.24) + Axis 3: (0.52, 0.00, 0.85) Rotation applied: x=-43.0°, y=18.0°, z=-17.4°. diff --git a/950K/text/rot_361.txt b/950K/text/rot_361.txt index e8ceb27a94b7043d509ffe719ffd6ffc1c6d5cf4..a9c220845ec1998a235e01aaf1502a38c2be1f97 100644 --- a/950K/text/rot_361.txt +++ b/950K/text/rot_361.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-30.04, -17.12, -83.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-11.19, -6.36, -46.39) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.85, -0.41, 0.32) - Axis 2: (-0.51, 0.50, -0.70) - Axis 3: (-0.13, 0.76, 0.64) + Axis 1: (-0.32, 0.91, 0.27) + Axis 2: (-0.66, -0.01, -0.75) + Axis 3: (0.68, 0.42, -0.60) Rotation applied: x=-159.8°, y=31.3°, z=-67.0°. diff --git a/950K/text/rot_362.txt b/950K/text/rot_362.txt index ab690d92a33419e64e93f5ba27c15e82a70f25b2..d1c3a95d346b1b94ef5ec04c0da9f5cf516bc350 100644 --- a/950K/text/rot_362.txt +++ b/950K/text/rot_362.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (47.69, -30.12, 71.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (27.79, -19.70, 34.02) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.47, 0.60, 0.65) - Axis 2: (0.07, 0.76, -0.64) - Axis 3: (0.88, 0.26, 0.40) + Axis 1: (-0.82, -0.57, -0.10) + Axis 2: (0.13, -0.36, 0.93) + Axis 3: (-0.56, 0.74, 0.37) Rotation applied: x=81.3°, y=-10.3°, z=19.6°. diff --git a/950K/text/rot_363.txt b/950K/text/rot_363.txt index 88ee3a0018e8908da0fe33f2e7e7efb968b7e5fa..6c7caed2339e70483b4bb33e544dbaa0e2d02bb7 100644 --- a/950K/text/rot_363.txt +++ b/950K/text/rot_363.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-68.79, -26.89, -52.67) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-40.00, -11.76, -24.07) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.59, 0.49, 0.64) - Axis 2: (-0.64, -0.77, -0.01) - Axis 3: (-0.49, 0.41, -0.77) + Axis 1: (0.15, -0.69, 0.70) + Axis 2: (0.55, 0.65, 0.52) + Axis 3: (0.82, -0.30, -0.48) Rotation applied: x=-65.2°, y=41.8°, z=123.8°. diff --git a/950K/text/rot_364.txt b/950K/text/rot_364.txt index fedc0368e25323d9c291c4b106e75db980ef7d06..354da462f62e44f2b3f3e954d68cff04b4301b0b 100644 --- a/950K/text/rot_364.txt +++ b/950K/text/rot_364.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (27.52, -76.37, -40.49) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.00, -41.95, -21.85) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.21, -0.12) - Axis 2: (0.17, -0.94, 0.29) - Axis 3: (-0.17, 0.26, 0.95) + Axis 1: (-0.10, -0.17, 0.98) + Axis 2: (-0.53, 0.84, 0.10) + Axis 3: (0.84, 0.51, 0.18) Rotation applied: x=32.9°, y=85.2°, z=-83.1°. diff --git a/950K/text/rot_365.txt b/950K/text/rot_365.txt index 1f51d5a1b57b18c813e7c4185e83281777dbd762..e38950d61fe0d024a86d0e5bb5ab8c80fd1737d8 100644 --- a/950K/text/rot_365.txt +++ b/950K/text/rot_365.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-77.65, -46.40, -6.92) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-38.35, -29.07, -1.29) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.74, -0.47) - Axis 2: (-0.39, -0.66, -0.65) - Axis 3: (0.79, 0.13, -0.60) + Axis 1: (-0.56, 0.18, 0.81) + Axis 2: (-0.80, -0.37, -0.47) + Axis 3: (-0.21, 0.91, -0.35) Rotation applied: x=-105.7°, y=-50.8°, z=-172.7°. diff --git a/950K/text/rot_37.txt b/950K/text/rot_37.txt index 1961587175fb1f756d23aa698a939d5149b33cfe..971e607fdd6a9f0d99f1949c7c6a2c8bcb5311f4 100644 --- a/950K/text/rot_37.txt +++ b/950K/text/rot_37.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (18.82, 2.13, -88.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (7.40, -4.05, -47.40) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.50, 0.86, 0.06) - Axis 2: (-0.71, 0.37, 0.59) - Axis 3: (-0.49, 0.34, -0.80) + Axis 1: (-0.74, 0.49, -0.47) + Axis 2: (0.58, 0.10, -0.81) + Axis 3: (0.35, 0.87, 0.36) Rotation applied: x=-140.7°, y=41.9°, z=156.1°. diff --git a/950K/text/rot_38.txt b/950K/text/rot_38.txt index c7c14d544a46da55e9110a86f2ac746acff8a533..92553965bb0f3b03e6001f2ccb241d89473c4e06 100644 --- a/950K/text/rot_38.txt +++ b/950K/text/rot_38.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (49.68, 74.82, -12.78) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (26.46, 40.21, -1.01) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.07, 0.05, 1.00) - Axis 2: (-0.18, 0.98, -0.04) - Axis 3: (0.98, 0.18, -0.07) + Axis 1: (-0.96, 0.26, 0.07) + Axis 2: (-0.22, -0.90, 0.39) + Axis 3: (0.17, 0.36, 0.92) Rotation applied: x=-55.1°, y=-3.3°, z=-1.4°. diff --git a/950K/text/rot_39.txt b/950K/text/rot_39.txt index bfb144f058861d99661b13a4c22e01a388811712..80c92a785e5a7d1a8a6440197c24cddea755edb1 100644 --- a/950K/text/rot_39.txt +++ b/950K/text/rot_39.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-0.96, -88.53, -19.77) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (2.93, -47.69, -5.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, -0.13, 0.83) - Axis 2: (-0.60, 0.63, 0.49) - Axis 3: (0.59, 0.76, -0.27) + Axis 1: (-0.80, -0.42, 0.43) + Axis 2: (-0.10, 0.81, 0.58) + Axis 3: (-0.59, 0.42, -0.69) Rotation applied: x=-80.7°, y=-27.5°, z=-135.0°. diff --git a/950K/text/rot_4.txt b/950K/text/rot_4.txt index 6b1c46ca26997fee0af7cc6fc63e1710523e9c5c..251cc32fa7ed4ddf357085762e757efb0554eb00 100644 --- a/950K/text/rot_4.txt +++ b/950K/text/rot_4.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-60.77, -27.31, -61.57) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-29.84, -19.74, -32.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.38, 0.92, -0.13) - Axis 2: (-0.01, -0.14, -0.99) - Axis 3: (0.93, 0.37, -0.06) + Axis 1: (-0.84, -0.26, 0.47) + Axis 2: (-0.50, 0.03, -0.87) + Axis 3: (-0.21, 0.97, 0.15) Rotation applied: x=-136.6°, y=-16.0°, z=-152.3°. diff --git a/950K/text/rot_40.txt b/950K/text/rot_40.txt index 9c3c2e0d6306b34cf0eda77f72da8ba4315df8fd..29c132bf8e9d6dd026599ee80a2f97e8bbfa40da 100644 --- a/950K/text/rot_40.txt +++ b/950K/text/rot_40.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-28.97, -70.06, 49.82) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.87, -40.53, 21.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.32, -0.58, -0.75) - Axis 2: (0.84, 0.54, -0.06) - Axis 3: (0.44, -0.61, 0.66) + Axis 1: (-0.75, 0.31, -0.58) + Axis 2: (0.65, 0.51, -0.56) + Axis 3: (-0.13, 0.80, 0.59) Rotation applied: x=114.3°, y=-32.4°, z=-41.0°. diff --git a/950K/text/rot_41.txt b/950K/text/rot_41.txt index 3cd462968d8242f65075a89ddb00940d4fb8049a..3b513efe6ef32d10ea8c18958fd920c3a974dd75 100644 --- a/950K/text/rot_41.txt +++ b/950K/text/rot_41.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-12.76, -19.36, 87.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-11.66, -7.20, 46.15) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.87, 0.48, -0.09) - Axis 2: (0.17, 0.46, 0.87) - Axis 3: (0.46, 0.75, -0.49) + Axis 1: (-0.47, -0.88, 0.07) + Axis 2: (0.25, -0.06, 0.97) + Axis 3: (0.85, -0.47, -0.24) Rotation applied: x=45.1°, y=-16.5°, z=-127.7°. diff --git a/950K/text/rot_42.txt b/950K/text/rot_42.txt index 512e52144cb00f0440cc2537df3f710849c8723c..88dd0fac69a71732dce253205c53fedae1f232d4 100644 --- a/950K/text/rot_42.txt +++ b/950K/text/rot_42.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-36.97, -82.84, -0.64) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-24.70, -41.32, 0.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, 0.46, 0.09) - Axis 2: (-0.28, -0.67, 0.69) - Axis 3: (0.38, 0.58, 0.72) + Axis 1: (0.20, 0.25, 0.95) + Axis 2: (0.10, 0.96, -0.28) + Axis 3: (0.97, -0.15, -0.17) Rotation applied: x=17.9°, y=55.9°, z=-138.1°. diff --git a/950K/text/rot_43.txt b/950K/text/rot_43.txt index 4b431134d318d8db13ff2204723d7f146e429802..c93cfac834a261719aca3b34578892fbbbc09683 100644 --- a/950K/text/rot_43.txt +++ b/950K/text/rot_43.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (0.65, -40.78, 81.04) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-1.46, -16.58, 45.18) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.86, 0.36) - Axis 2: (-0.63, 0.05, -0.77) - Axis 3: (0.68, 0.52, -0.52) + Axis 1: (-0.88, -0.46, 0.13) + Axis 2: (-0.39, 0.53, -0.75) + Axis 3: (-0.27, 0.71, 0.65) Rotation applied: x=17.7°, y=-23.2°, z=-155.3°. diff --git a/950K/text/rot_44.txt b/950K/text/rot_44.txt index f871ce4d2ba0cc6085fff504a0f231f4aa13518f..e4334163418bb7b14448e7a3cf53312f7900e092 100644 --- a/950K/text/rot_44.txt +++ b/950K/text/rot_44.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-38.95, 42.90, -69.80) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-23.76, 25.67, -33.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.54, 0.69) - Axis 2: (0.85, 0.10, 0.52) - Axis 3: (-0.21, -0.83, 0.51) + Axis 1: (-0.57, -0.79, 0.25) + Axis 2: (0.48, -0.07, 0.87) + Axis 3: (-0.67, 0.61, 0.42) Rotation applied: x=-92.3°, y=17.6°, z=70.3°. diff --git a/950K/text/rot_45.txt b/950K/text/rot_45.txt index 7b463761b2572e46b6df5e385a3b4ae8ea3bba93..838ed91311c98b589f3e1a14898ecb285e581ddd 100644 --- a/950K/text/rot_45.txt +++ b/950K/text/rot_45.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (17.28, -79.64, -39.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (7.46, -44.72, -16.19) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.35, -0.42, 0.83) - Axis 2: (-0.76, 0.65, 0.01) - Axis 3: (0.55, 0.63, 0.55) + Axis 1: (-0.81, -0.28, -0.51) + Axis 2: (-0.55, 0.67, 0.50) + Axis 3: (-0.20, -0.69, 0.70) Rotation applied: x=-59.8°, y=25.5°, z=-143.8°. diff --git a/950K/text/rot_46.txt b/950K/text/rot_46.txt index 29cd4b3550dd4229b42a5ec46e95edae3ca7273a..5a4800f40200edbb677673796d55bbd4be3874e7 100644 --- a/950K/text/rot_46.txt +++ b/950K/text/rot_46.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (7.92, -88.69, 17.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.30, -46.79, 6.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.91, -0.06, 0.42) - Axis 2: (0.17, 0.85, 0.50) - Axis 3: (-0.39, 0.53, -0.76) + Axis 1: (0.41, -0.11, 0.91) + Axis 2: (0.29, 0.96, -0.01) + Axis 3: (0.87, -0.27, -0.42) Rotation applied: x=160.5°, y=-51.8°, z=-32.2°. diff --git a/950K/text/rot_47.txt b/950K/text/rot_47.txt index 5696e066e38853b63c51015649d9208938627cc9..759134db59afa589007a8ee1a4128b745111b3ab 100644 --- a/950K/text/rot_47.txt +++ b/950K/text/rot_47.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (24.84, -64.42, -58.84) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (12.15, -37.98, -26.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.24, -0.66, 0.72) - Axis 2: (0.84, -0.51, -0.19) - Axis 3: (0.49, 0.55, 0.67) + Axis 1: (-0.80, -0.27, -0.54) + Axis 2: (-0.60, 0.45, 0.67) + Axis 3: (-0.06, -0.85, 0.52) Rotation applied: x=-74.7°, y=31.6°, z=-143.0°. diff --git a/950K/text/rot_48.txt b/950K/text/rot_48.txt index e8968b92f13818f37d297dec5f7788fb63011654..2ed1e92c2edfffa13cbc3015a96d168f9708638e 100644 --- a/950K/text/rot_48.txt +++ b/950K/text/rot_48.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (25.64, -86.87, 5.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (7.96, -47.39, 2.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.22, -0.03) - Axis 2: (0.13, -0.67, 0.73) - Axis 3: (-0.18, 0.71, 0.68) + Axis 1: (-0.13, 0.35, 0.93) + Axis 2: (-0.50, 0.78, -0.37) + Axis 3: (0.85, 0.51, -0.08) Rotation applied: x=30.5°, y=54.5°, z=-87.1°. diff --git a/950K/text/rot_49.txt b/950K/text/rot_49.txt index 86d268c73352848f7f8828583a64370f0da2c662..28ace8781b60858bf5be08ca3cc4fd84f9c706f8 100644 --- a/950K/text/rot_49.txt +++ b/950K/text/rot_49.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-11.70, -46.61, 76.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-11.47, -26.07, 38.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.88, -0.28, -0.38) - Axis 2: (-0.43, 0.17, 0.88) - Axis 3: (0.18, -0.94, 0.27) + Axis 1: (-0.37, 0.92, 0.12) + Axis 2: (0.01, 0.14, -0.99) + Axis 3: (0.93, 0.36, 0.06) Rotation applied: x=60.5°, y=-2.1°, z=-81.0°. diff --git a/950K/text/rot_5.txt b/950K/text/rot_5.txt index 94be2d2cf8ecc0c26821c589056004ceb2161a66..5a11a8959f248fc2a30c6ebc263ab50f224f4a1d 100644 --- a/950K/text/rot_5.txt +++ b/950K/text/rot_5.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-43.62, 42.63, 67.15) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-25.55, 17.49, 36.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.36, -0.90, 0.25) - Axis 2: (-0.91, 0.40, 0.13) - Axis 3: (0.21, 0.18, 0.96) + Axis 1: (-0.59, -0.01, -0.81) + Axis 2: (-0.57, 0.71, 0.41) + Axis 3: (0.57, 0.70, -0.42) Rotation applied: x=15.3°, y=-69.7°, z=-3.3°. diff --git a/950K/text/rot_50.txt b/950K/text/rot_50.txt index 580e5a8286f0a0b625f82241b32dffbcfd9884f4..324ef121f6a2aa50a2d5457f82fbc3f0fe58c10a 100644 --- a/950K/text/rot_50.txt +++ b/950K/text/rot_50.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (17.04, 65.82, -60.06) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (12.44, 37.28, -27.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.63, -0.37, -0.68) - Axis 2: (0.35, -0.92, 0.17) - Axis 3: (0.69, 0.13, -0.71) + Axis 1: (-0.76, 0.29, 0.58) + Axis 2: (0.23, -0.72, 0.66) + Axis 3: (0.61, 0.63, 0.48) Rotation applied: x=-75.0°, y=34.8°, z=-1.3°. diff --git a/950K/text/rot_51.txt b/950K/text/rot_51.txt index 944d2474b104ab909d972e11128f2b982edf4f5a..7b45a86ca9f345460dcd4a8dd75935c190566478 100644 --- a/950K/text/rot_51.txt +++ b/950K/text/rot_51.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-31.62, -30.87, -79.23) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.09, -12.69, -44.56) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.59, 0.43) - Axis 2: (-0.68, 0.30, -0.67) - Axis 3: (-0.27, 0.75, 0.61) + Axis 1: (-0.52, 0.82, 0.26) + Axis 2: (0.70, 0.23, 0.67) + Axis 3: (-0.49, -0.53, 0.69) Rotation applied: x=-167.7°, y=30.5°, z=-56.0°. diff --git a/950K/text/rot_52.txt b/950K/text/rot_52.txt index ac11b28ece878cd5d1a001af9aec65a5eea24e35..ed7b89d685ea60143f86c41dea9b026e0a1c2511 100644 --- a/950K/text/rot_52.txt +++ b/950K/text/rot_52.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-74.49, -4.06, -51.62) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-41.86, 1.68, -23.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.37, 0.71, 0.60) - Axis 2: (0.87, 0.49, -0.03) - Axis 3: (0.32, -0.51, 0.80) + Axis 1: (-0.09, -0.66, 0.75) + Axis 2: (0.75, 0.45, 0.49) + Axis 3: (0.66, -0.61, -0.45) Rotation applied: x=-63.1°, y=45.3°, z=104.5°. diff --git a/950K/text/rot_53.txt b/950K/text/rot_53.txt index 4372ec939c48c4f9bf9a2f6f129a07bdbbb46f54..b7147c67ea3567362efbf120ec9e3990bd45194c 100644 --- a/950K/text/rot_53.txt +++ b/950K/text/rot_53.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-60.28, 37.01, 56.81) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-36.08, 17.25, 26.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.70, -0.47, -0.54) - Axis 2: (0.56, -0.83, -0.01) - Axis 3: (-0.44, -0.31, 0.84) + Axis 1: (-0.15, -0.63, 0.76) + Axis 2: (-0.43, 0.74, 0.52) + Axis 3: (0.89, 0.25, 0.38) Rotation applied: x=111.6°, y=-48.3°, z=-127.2°. diff --git a/950K/text/rot_54.txt b/950K/text/rot_54.txt index 2f398e49fb60e781785da8d8b7f565afb96f8ec5..f169491d04dcde0ddc20eaacbd7f1795a7aec554 100644 --- a/950K/text/rot_54.txt +++ b/950K/text/rot_54.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-21.95, 81.64, -32.91) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-14.34, 40.49, -21.74) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.52, 0.49, 0.70) - Axis 2: (0.36, 0.61, -0.70) - Axis 3: (0.77, -0.62, -0.14) + Axis 1: (-0.85, 0.31, 0.44) + Axis 2: (-0.17, -0.93, 0.32) + Axis 3: (0.50, 0.19, 0.84) Rotation applied: x=169.8°, y=-11.0°, z=155.1°. diff --git a/950K/text/rot_55.txt b/950K/text/rot_55.txt index 8c7c02abfb8c6658f4a75a1e63d9886dc10739fd..d88a2aa69b233549891b403d71800848fffbd8b4 100644 --- a/950K/text/rot_55.txt +++ b/950K/text/rot_55.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-57.90, -68.05, -15.69) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-26.39, -38.69, -11.17) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.47, 0.44) - Axis 2: (0.60, 0.28, 0.75) - Axis 3: (-0.23, -0.84, 0.49) + Axis 1: (0.03, -0.63, 0.78) + Axis 2: (0.86, 0.42, 0.31) + Axis 3: (-0.52, 0.65, 0.55) Rotation applied: x=179.0°, y=-35.3°, z=-90.6°. diff --git a/950K/text/rot_56.txt b/950K/text/rot_56.txt index e638f24fa56fa9d1f4b1ae2f54a7e7f342b6bd1e..113a6bdc9d73cb286126102d0ef7010d5c789f45 100644 --- a/950K/text/rot_56.txt +++ b/950K/text/rot_56.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (1.74, 85.96, -28.94) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (3.84, 43.64, -19.96) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.35, 0.82) - Axis 2: (0.65, 0.76, 0.03) - Axis 3: (0.61, -0.55, 0.57) + Axis 1: (-0.84, 0.18, -0.51) + Axis 2: (0.17, 0.98, 0.07) + Axis 3: (0.52, -0.03, -0.86) Rotation applied: x=134.3°, y=41.4°, z=153.2°. diff --git a/950K/text/rot_57.txt b/950K/text/rot_57.txt index 1f8b91b11dc39fc69992cecda6ccbf32d14e729d..a4efa67b415dbc3ae69a84be722fd0fc05b2efc7 100644 --- a/950K/text/rot_57.txt +++ b/950K/text/rot_57.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-38.19, -70.16, -43.01) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-15.56, -37.27, -26.21) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.84, 0.04, 0.54) - Axis 2: (0.54, 0.12, 0.83) - Axis 3: (0.03, -0.99, 0.13) + Axis 1: (-0.24, 0.84, -0.48) + Axis 2: (-0.73, -0.49, -0.48) + Axis 3: (0.64, -0.23, -0.73) Rotation applied: x=-178.3°, y=-13.1°, z=-75.4°. diff --git a/950K/text/rot_58.txt b/950K/text/rot_58.txt index 2dbab91a4c6025f16a3069f48a0a0471c209a36e..65635b1e440b18b8a7eea4d650a4fcf98ec01c10 100644 --- a/950K/text/rot_58.txt +++ b/950K/text/rot_58.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (81.92, -38.90, -2.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (45.37, -15.69, -3.65) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.34, 0.88, -0.34) - Axis 2: (0.55, -0.48, -0.69) - Axis 3: (0.77, -0.04, 0.64) + Axis 1: (0.45, 0.15, 0.88) + Axis 2: (-0.66, 0.71, 0.22) + Axis 3: (0.60, 0.68, -0.42) Rotation applied: x=179.0°, y=-46.1°, z=13.6°. diff --git a/950K/text/rot_59.txt b/950K/text/rot_59.txt index 7d12e13123f7f56d0c0b99fd18f81590f8fd8bde..74fdc8f76073146bcaa542e06498d26c0c56ebb3 100644 --- a/950K/text/rot_59.txt +++ b/950K/text/rot_59.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (86.15, 23.45, -16.08) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (44.94, 10.29, -13.86) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.16, 0.31, 0.94) - Axis 2: (0.88, -0.47, 0.01) - Axis 3: (0.44, 0.83, -0.35) + Axis 1: (-0.02, -0.95, 0.30) + Axis 2: (0.98, 0.03, 0.17) + Axis 3: (-0.18, 0.30, 0.94) Rotation applied: x=131.9°, y=27.3°, z=75.2°. diff --git a/950K/text/rot_6.txt b/950K/text/rot_6.txt index fc0a1d4886341a440c8b1a5eaf372eb8440f8f5d..04f4c7c20e4c1baa59f760a058ec33c4fec32e50 100644 --- a/950K/text/rot_6.txt +++ b/950K/text/rot_6.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (61.70, 5.74, -66.26) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (36.65, 3.95, -30.97) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.68, -0.09, -0.73) - Axis 2: (-0.44, -0.74, 0.51) - Axis 3: (-0.59, 0.67, 0.46) + Axis 1: (0.33, -0.92, -0.21) + Axis 2: (-0.39, -0.34, 0.86) + Axis 3: (0.86, 0.20, 0.47) Rotation applied: x=-89.9°, y=14.7°, z=-54.4°. diff --git a/950K/text/rot_60.txt b/950K/text/rot_60.txt index 705d384a6313fddcd948d02e970a73d34949e281..4dd6aaa0d0cef97c7eec28651a41c8400e7c2386 100644 --- a/950K/text/rot_60.txt +++ b/950K/text/rot_60.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-21.12, 80.10, -36.99) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-7.22, 44.79, -16.10) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.73, -0.38, -0.57) - Axis 2: (-0.59, 0.77, 0.24) - Axis 3: (-0.34, -0.51, 0.79) + Axis 1: (-0.55, -0.12, 0.83) + Axis 2: (-0.61, 0.74, -0.29) + Axis 3: (0.57, 0.66, 0.48) Rotation applied: x=-45.7°, y=48.2°, z=35.4°. diff --git a/950K/text/rot_61.txt b/950K/text/rot_61.txt index bb1180cd37506d968497193d56632a706270ab3b..4d96f1efe1b9c1bffdfe6eb37ebc3bef86ec9bb3 100644 --- a/950K/text/rot_61.txt +++ b/950K/text/rot_61.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (69.40, 44.97, -37.30) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (39.75, 18.86, -19.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.88, 0.01) - Axis 2: (0.83, 0.45, 0.34) - Axis 3: (-0.29, -0.17, 0.94) + Axis 1: (0.10, 0.02, 0.99) + Axis 2: (0.67, 0.74, -0.08) + Axis 3: (0.74, -0.67, -0.06) Rotation applied: x=-1.2°, y=80.1°, z=-11.0°. diff --git a/950K/text/rot_62.txt b/950K/text/rot_62.txt index e0db6749c48ed54c6fc912b7c5059959e13e7cd3..489339a55005750f0ae538a62e251bfe1d95ece9 100644 --- a/950K/text/rot_62.txt +++ b/950K/text/rot_62.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (7.72, -35.37, 83.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (3.24, -13.40, 46.13) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.21, 0.92, 0.34) - Axis 2: (-0.73, 0.08, -0.68) - Axis 3: (0.65, 0.39, -0.65) + Axis 1: (-0.90, -0.34, 0.29) + Axis 2: (-0.43, 0.53, -0.73) + Axis 3: (-0.09, 0.78, 0.62) Rotation applied: x=18.7°, y=-32.3°, z=-162.9°. diff --git a/950K/text/rot_63.txt b/950K/text/rot_63.txt index cea42c1c7699dfb11ec060cfd9a94f99fe98101c..0886b1f0bb84352af1bac6916e9a2b5cf3fa34ba 100644 --- a/950K/text/rot_63.txt +++ b/950K/text/rot_63.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (53.93, 72.04, -11.45) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (28.60, 36.91, -11.72) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.06, 0.19, 0.98) - Axis 2: (0.98, 0.15, -0.09) - Axis 3: (-0.17, 0.97, -0.18) + Axis 1: (-0.57, 0.81, -0.11) + Axis 2: (0.80, 0.58, 0.17) + Axis 3: (-0.20, -0.01, 0.98) Rotation applied: x=135.1°, y=16.2°, z=112.7°. diff --git a/950K/text/rot_64.txt b/950K/text/rot_64.txt index 5fe82f7eb97940ddadb5692798fd8245af529862..7e508fe94c983caafa50572f55817031d2087086 100644 --- a/950K/text/rot_64.txt +++ b/950K/text/rot_64.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (28.00, 9.92, 85.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (9.43, 3.94, 47.05) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.92, -0.29, 0.27) - Axis 2: (-0.03, 0.73, 0.69) - Axis 3: (-0.39, 0.62, -0.68) + Axis 1: (-0.39, 0.87, -0.31) + Axis 2: (-0.43, -0.47, -0.77) + Axis 3: (0.82, 0.16, -0.56) Rotation applied: x=23.9°, y=-33.4°, z=-70.9°. diff --git a/950K/text/rot_65.txt b/950K/text/rot_65.txt index 758353dbd113387efc4e99e359159dd2c641a63f..d6eb344b49626bac57fddc917d11f4da9f94273a 100644 --- a/950K/text/rot_65.txt +++ b/950K/text/rot_65.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-4.75, -41.68, -80.44) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (2.18, -25.08, -41.04) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.55, -0.31) - Axis 2: (-0.44, -0.11, 0.89) - Axis 3: (0.46, 0.83, 0.33) + Axis 1: (0.62, 0.78, -0.08) + Axis 2: (-0.06, -0.06, -1.00) + Axis 3: (0.78, -0.62, -0.01) Rotation applied: x=-123.1°, y=5.5°, z=-116.2°. diff --git a/950K/text/rot_66.txt b/950K/text/rot_66.txt index 873d85d5ef19cddee93f30bc3267fc665e9b0e6a..7781bb99b9a051f91bc810d47bb44eb1373d4159 100644 --- a/950K/text/rot_66.txt +++ b/950K/text/rot_66.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-16.36, -83.86, 30.48) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-8.11, -42.30, 21.51) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.04, 0.40, 0.92) - Axis 2: (-0.55, 0.77, -0.31) - Axis 3: (0.83, 0.50, -0.25) + Axis 1: (-0.99, -0.13, 0.07) + Axis 2: (-0.13, 0.99, -0.06) + Axis 3: (0.06, 0.07, 1.00) Rotation applied: x=-30.5°, y=-16.9°, z=-163.2°. diff --git a/950K/text/rot_67.txt b/950K/text/rot_67.txt index f95e7b022960014d17d43bb4f1c09c67bb4b6a9b..d8b372e23d0e23ed048a0c3bba5c68e308a68f71 100644 --- a/950K/text/rot_67.txt +++ b/950K/text/rot_67.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-69.99, -57.61, -3.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-37.50, -29.95, 3.81) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.10, 0.16, 0.98) - Axis 2: (0.13, 0.98, -0.14) - Axis 3: (0.99, -0.11, 0.12) + Axis 1: (-0.83, 0.52, -0.19) + Axis 2: (0.47, 0.85, 0.25) + Axis 3: (-0.29, -0.12, 0.95) Rotation applied: x=-45.5°, y=1.2°, z=160.7°. diff --git a/950K/text/rot_68.txt b/950K/text/rot_68.txt index f4bc9165b48bbc6e0441685e9812de674c51399b..207d9933e6c99fc5c801d73bc6e26ecca922280c 100644 --- a/950K/text/rot_68.txt +++ b/950K/text/rot_68.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (78.64, -39.23, -22.50) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (41.74, -17.34, -16.58) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.03, -0.65, 0.76) - Axis 2: (-0.29, 0.74, 0.61) - Axis 3: (0.96, 0.20, 0.21) + Axis 1: (-0.74, -0.48, -0.46) + Axis 2: (-0.62, 0.76, 0.19) + Axis 3: (-0.26, -0.43, 0.87) Rotation applied: x=162.6°, y=-13.3°, z=25.9°. diff --git a/950K/text/rot_69.txt b/950K/text/rot_69.txt index bf69a26068fc3923e19f04d38cfce95ae9192da3..4e99fb8c971bfd41e218a9f1f6ffd0270244fe46 100644 --- a/950K/text/rot_69.txt +++ b/950K/text/rot_69.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (54.17, -62.86, -36.67) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (30.81, -29.11, -22.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.40, 0.75, -0.53) - Axis 2: (-0.02, -0.57, -0.82) - Axis 3: (0.92, -0.33, 0.22) + Axis 1: (-0.83, 0.07, -0.55) + Axis 2: (-0.22, 0.87, 0.44) + Axis 3: (0.51, 0.49, -0.71) Rotation applied: x=-179.6°, y=-18.0°, z=-7.0°. diff --git a/950K/text/rot_7.txt b/950K/text/rot_7.txt index 6e11c5c5be45f7a20c6c5a6af0c698a4f8a2d967..268228ea70c29b10990801046a417b89997fe3f7 100644 --- a/950K/text/rot_7.txt +++ b/950K/text/rot_7.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (4.30, -81.51, -39.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (7.28, -41.47, -23.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.89, -0.29, 0.35) - Axis 2: (0.23, 0.38, 0.90) - Axis 3: (-0.39, 0.88, -0.27) + Axis 1: (-0.43, 0.64, -0.63) + Axis 2: (-0.33, -0.77, -0.55) + Axis 3: (0.84, 0.03, -0.55) Rotation applied: x=-168.3°, y=-23.6°, z=-54.2°. diff --git a/950K/text/rot_70.txt b/950K/text/rot_70.txt index 0593bb5fce9611711fa47f0a8d132c514b108c18..13600a876d77d68472d9de625692c8c987450429 100644 --- a/950K/text/rot_70.txt +++ b/950K/text/rot_70.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-4.54, 37.25, 82.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (1.22, 23.81, 41.82) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.58, -0.73, 0.37) - Axis 2: (0.56, -0.02, 0.83) - Axis 3: (0.60, -0.68, -0.42) + Axis 1: (-0.79, 0.61, 0.03) + Axis 2: (0.05, 0.01, 1.00) + Axis 3: (0.61, 0.79, -0.04) Rotation applied: x=61.5°, y=-11.1°, z=129.4°. diff --git a/950K/text/rot_71.txt b/950K/text/rot_71.txt index 769ba3b7ca412d628ceb6b1e1ced8352292d47b8..742504b5291af0cde96ee5ceed888b5638357cde 100644 --- a/950K/text/rot_71.txt +++ b/950K/text/rot_71.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (55.38, -56.90, 43.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (32.79, -25.60, 24.22) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.55, -0.81, -0.21) - Axis 2: (-0.83, 0.51, 0.22) - Axis 3: (0.07, -0.30, 0.95) + Axis 1: (-0.30, -0.07, 0.95) + Axis 2: (-0.56, 0.82, -0.12) + Axis 3: (0.77, 0.57, 0.29) Rotation applied: x=-67.1°, y=-84.6°, z=-109.4°. diff --git a/950K/text/rot_72.txt b/950K/text/rot_72.txt index 8704941571ad6227e357ce46d4cfe34a2acbe7cb..8a547c4085ce36e8f037b6ea4724b8070dd5eba0 100644 --- a/950K/text/rot_72.txt +++ b/950K/text/rot_72.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (15.34, 87.61, -17.86) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (10.98, 46.67, -4.43) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.01, 0.84) - Axis 2: (-0.42, 0.87, 0.26) - Axis 3: (0.73, 0.49, -0.48) + Axis 1: (-0.83, -0.07, 0.56) + Axis 2: (0.25, -0.94, 0.24) + Axis 3: (0.51, 0.34, 0.79) Rotation applied: x=-42.4°, y=24.2°, z=19.4°. diff --git a/950K/text/rot_73.txt b/950K/text/rot_73.txt index 5f1d036b79864f2e48e29f854ffc10a3abf003e9..32a0e1ad102e2e4ed38b949a2cd98c919842dfa7 100644 --- a/950K/text/rot_73.txt +++ b/950K/text/rot_73.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (22.30, 15.35, 86.59) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (11.63, 2.40, 46.66) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.03, -0.99, 0.10) - Axis 2: (-0.49, 0.08, 0.87) - Axis 3: (0.87, 0.07, 0.49) + Axis 1: (-1.00, -0.05, -0.07) + Axis 2: (-0.09, 0.42, 0.90) + Axis 3: (0.02, -0.91, 0.42) Rotation applied: x=33.8°, y=-18.1°, z=-4.1°. diff --git a/950K/text/rot_74.txt b/950K/text/rot_74.txt index 917deca79cd515489ce353be236fc34ffbc59772..d65e405032ba74b767763605c03ddb62593440ff 100644 --- a/950K/text/rot_74.txt +++ b/950K/text/rot_74.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (86.34, 26.58, -8.28) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (43.84, 18.27, -7.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.35, -0.75, 0.55) - Axis 2: (-0.74, 0.14, 0.66) - Axis 3: (0.58, 0.64, 0.50) + Axis 1: (-0.22, -0.63, -0.75) + Axis 2: (-0.98, 0.11, 0.19) + Axis 3: (0.03, -0.77, 0.64) Rotation applied: x=168.7°, y=-33.8°, z=63.7°. diff --git a/950K/text/rot_75.txt b/950K/text/rot_75.txt index 65b08ac60180417ff1383559fd35c6d96deed0c8..50f40bd6f14e86a85bec71a1f726b2b0b8867696 100644 --- a/950K/text/rot_75.txt +++ b/950K/text/rot_75.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-74.88, 25.21, -44.58) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-42.71, 10.69, -19.48) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.51, -0.41, 0.76) - Axis 2: (0.62, 0.43, 0.65) - Axis 3: (0.59, -0.81, -0.04) + Axis 1: (-0.26, 0.92, 0.30) + Axis 2: (-0.60, 0.09, -0.79) + Axis 3: (0.76, 0.38, -0.53) Rotation applied: x=-93.2°, y=-15.4°, z=121.9°. diff --git a/950K/text/rot_76.txt b/950K/text/rot_76.txt index e134a309f0029680309bfe75f8354f7bf1fe0581..c446e051307af251f9f3ad43567be4b8899e64ae 100644 --- a/950K/text/rot_76.txt +++ b/950K/text/rot_76.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (72.43, 49.70, -22.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (41.12, 23.88, -7.53) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.48, 0.48, -0.74) - Axis 2: (-0.40, -0.86, -0.30) - Axis 3: (0.78, -0.15, -0.61) + Axis 1: (0.53, -0.50, -0.69) + Axis 2: (-0.50, -0.84, 0.22) + Axis 3: (0.69, -0.23, 0.69) Rotation applied: x=-40.4°, y=34.0°, z=-27.4°. diff --git a/950K/text/rot_77.txt b/950K/text/rot_77.txt index 9bd548d32f7faee25707d64ae0891ef1ff2f9fb8..a902cb754776af972bb4699b95bcc6d9c447db65 100644 --- a/950K/text/rot_77.txt +++ b/950K/text/rot_77.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-22.11, 14.04, -86.85) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-6.24, 6.10, -47.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.93, 0.29, 0.22) - Axis 2: (-0.09, -0.75, 0.65) - Axis 3: (0.36, 0.59, 0.73) + Axis 1: (-0.38, -0.85, -0.38) + Axis 2: (0.37, -0.51, 0.78) + Axis 3: (0.85, -0.15, -0.51) Rotation applied: x=-152.7°, y=37.0°, z=-108.1°. diff --git a/950K/text/rot_78.txt b/950K/text/rot_78.txt index 9f95ef871e6073e86bf9b67400de6831de485166..1f4763907567fe202579ebb320b36c312b448f81 100644 --- a/950K/text/rot_78.txt +++ b/950K/text/rot_78.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-12.83, 52.11, 73.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-12.47, 26.69, 38.08) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.97, -0.22, -0.09) - Axis 2: (-0.23, 0.96, 0.17) - Axis 3: (-0.05, -0.18, 0.98) + Axis 1: (-0.07, 0.57, -0.82) + Axis 2: (-0.10, -0.82, -0.56) + Axis 3: (0.99, -0.04, -0.11) Rotation applied: x=67.2°, y=-65.2°, z=-107.0°. diff --git a/950K/text/rot_79.txt b/950K/text/rot_79.txt index 9f62d9cf20a83b8853bce56a8067c1a6d8456490..d7ef908c2fbf2f7e78194528094c1dd7cb9e5b34 100644 --- a/950K/text/rot_79.txt +++ b/950K/text/rot_79.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-83.30, -31.45, -17.38) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-41.64, -21.68, -10.68) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.44, 0.88, 0.19) - Axis 2: (-0.57, -0.11, -0.81) - Axis 3: (0.69, 0.47, -0.55) + Axis 1: (-0.39, -0.36, 0.85) + Axis 2: (-0.91, 0.01, -0.42) + Axis 3: (-0.14, 0.93, 0.33) Rotation applied: x=-164.3°, y=-42.5°, z=-132.9°. diff --git a/950K/text/rot_8.txt b/950K/text/rot_8.txt index 8e294841c0651f6459ff8211d898758ee4c40d49..e28d3e75bed48f42adea0daf53a264ac6d35026a 100644 --- a/950K/text/rot_8.txt +++ b/950K/text/rot_8.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (17.63, 65.06, -60.72) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (11.33, 37.66, -27.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.40, -0.51, -0.76) - Axis 2: (0.46, -0.83, 0.32) - Axis 3: (0.79, 0.22, -0.56) + Axis 1: (-0.91, 0.16, 0.39) + Axis 2: (0.21, -0.63, 0.75) + Axis 3: (0.37, 0.76, 0.54) Rotation applied: x=-80.0°, y=22.9°, z=7.0°. diff --git a/950K/text/rot_80.txt b/950K/text/rot_80.txt index ef956da214a7dce298d7b3b2bd2142aecd1eb231..3f27cc76a135274e3d791717afc9ab03ca8ea558 100644 --- a/950K/text/rot_80.txt +++ b/950K/text/rot_80.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-33.41, 61.69, -57.51) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-22.58, 29.57, -30.55) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.86, -0.52, 0.05) - Axis 2: (0.10, -0.08, 0.99) - Axis 3: (-0.51, 0.85, 0.12) + Axis 1: (-0.40, 0.75, 0.53) + Axis 2: (-0.01, 0.58, -0.82) + Axis 3: (0.92, 0.33, 0.22) Rotation applied: x=-141.9°, y=-18.8°, z=127.6°. diff --git a/950K/text/rot_81.txt b/950K/text/rot_81.txt index 162f4285f54c6d33d328f17a612877fe378287de..dc18bc8c1803dcbc711d32d449815d6f43b8c390 100644 --- a/950K/text/rot_81.txt +++ b/950K/text/rot_81.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (13.10, -87.43, -20.34) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (8.66, -47.06, -5.30) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.23, -0.12, 0.96) - Axis 2: (0.78, -0.57, -0.26) - Axis 3: (0.58, 0.81, -0.04) + Axis 1: (-0.86, -0.49, 0.13) + Axis 2: (-0.36, 0.77, 0.53) + Axis 3: (-0.35, 0.41, -0.84) Rotation applied: x=-67.0°, y=-12.0°, z=-135.1°. diff --git a/950K/text/rot_82.txt b/950K/text/rot_82.txt index 412108080ef541d52e4303a5ac867f3bb1df4679..69f4e31ff44f57b53e700e512041aaf0e692b608 100644 --- a/950K/text/rot_82.txt +++ b/950K/text/rot_82.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (16.03, -73.39, -50.86) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (13.98, -37.09, -27.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.96, -0.29, 0.00) - Axis 2: (-0.06, 0.20, 0.98) - Axis 3: (-0.28, 0.94, -0.21) + Axis 1: (-0.21, 0.77, -0.60) + Axis 2: (-0.15, -0.64, -0.76) + Axis 3: (0.96, 0.07, -0.25) Rotation applied: x=-145.5°, y=-23.5°, z=-65.3°. diff --git a/950K/text/rot_83.txt b/950K/text/rot_83.txt index 4faabeeb7d9daa56db6a762a4ea574eb59a49795..48776fa4f5b2e88b1fb34b120b890080a9cae9c3 100644 --- a/950K/text/rot_83.txt +++ b/950K/text/rot_83.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-36.25, -76.68, 32.18) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-18.15, -38.58, 22.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.13, 0.40, 0.91) - Axis 2: (-0.35, 0.88, -0.33) - Axis 3: (0.93, 0.27, -0.25) + Axis 1: (-0.99, 0.12, 0.07) + Axis 2: (-0.11, -0.99, 0.09) + Axis 3: (0.08, 0.08, 0.99) Rotation applied: x=-29.2°, y=-17.0°, z=-177.7°. diff --git a/950K/text/rot_84.txt b/950K/text/rot_84.txt index 76c9bed97da40d9884c4f027290119075a3f90e8..5c973ed61682e78aaae621c2e1ea33df567cd89d 100644 --- a/950K/text/rot_84.txt +++ b/950K/text/rot_84.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (53.80, 26.31, -68.14) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (31.51, 16.98, -32.20) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, 0.47, 0.70) - Axis 2: (0.07, 0.80, -0.59) - Axis 3: (0.84, -0.37, -0.41) + Axis 1: (-0.72, 0.69, 0.13) + Axis 2: (-0.21, -0.39, 0.90) + Axis 3: (0.67, 0.61, 0.42) Rotation applied: x=-94.7°, y=10.8°, z=-28.3°. diff --git a/950K/text/rot_85.txt b/950K/text/rot_85.txt index ae3c3841c14f9d82ebcba25985ce722af6d28299..ea8a18e0cdb8039743f9a784c5582196b09e928b 100644 --- a/950K/text/rot_85.txt +++ b/950K/text/rot_85.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (86.61, -24.51, 11.33) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (47.20, -9.35, 1.70) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.22, -0.68, 0.70) - Axis 2: (-0.63, 0.65, 0.43) - Axis 3: (0.75, 0.35, 0.56) + Axis 1: (-0.41, -0.58, -0.71) + Axis 2: (-0.76, 0.64, -0.08) + Axis 3: (-0.50, -0.51, 0.70) Rotation applied: x=149.4°, y=-33.4°, z=41.3°. diff --git a/950K/text/rot_86.txt b/950K/text/rot_86.txt index dfd4b70b39672257abf9113e1cbd83e5708bfa81..92757a773bf434ccda35d67ad6ad382e815097de 100644 --- a/950K/text/rot_86.txt +++ b/950K/text/rot_86.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (14.26, -70.45, -55.34) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (11.61, -39.09, -25.59) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.65, 0.32, -0.69) - Axis 2: (0.65, -0.22, -0.72) - Axis 3: (0.39, 0.92, 0.07) + Axis 1: (-0.64, -0.73, 0.24) + Axis 2: (-0.19, 0.45, 0.87) + Axis 3: (-0.74, 0.52, -0.43) Rotation applied: x=-99.4°, y=-9.7°, z=-115.8°. diff --git a/950K/text/rot_87.txt b/950K/text/rot_87.txt index 33a504d67d491c2705f21d8f59fd088192be2950..dccd70e230d5b8f173194fcc25d59eac2ebc271b 100644 --- a/950K/text/rot_87.txt +++ b/950K/text/rot_87.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (70.82, 56.62, 2.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (38.49, 28.09, 6.90) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.19, -0.39, 0.90) - Axis 2: (0.17, 0.92, 0.36) - Axis 3: (0.97, -0.09, -0.24) + Axis 1: (-0.80, 0.46, 0.39) + Axis 2: (0.47, 0.88, -0.09) + Axis 3: (0.38, -0.11, 0.92) Rotation applied: x=-34.5°, y=11.2°, z=-19.0°. diff --git a/950K/text/rot_88.txt b/950K/text/rot_88.txt index c2cce4892e59815795487f5e2f3804583968e8f5..5e01da93cbdb13aae39239ecd6c21baa18e7c537 100644 --- a/950K/text/rot_88.txt +++ b/950K/text/rot_88.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (5.37, -85.09, 31.00) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (3.03, -46.80, 10.89) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.09, 0.27, 0.96) - Axis 2: (0.64, 0.75, -0.15) - Axis 3: (0.76, -0.60, 0.25) + Axis 1: (-0.96, 0.22, -0.18) + Axis 2: (0.28, 0.79, -0.54) + Axis 3: (-0.02, 0.57, 0.82) Rotation applied: x=116.1°, y=-5.2°, z=-27.8°. diff --git a/950K/text/rot_89.txt b/950K/text/rot_89.txt index 0638b05d38ce5118dc5ca53ecab7f7a9f41f34d9..22bcfc44cf8920582596d37bc539998357533fc0 100644 --- a/950K/text/rot_89.txt +++ b/950K/text/rot_89.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-37.89, 76.02, 31.88) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-24.59, 37.03, 18.49) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.74, -0.58, 0.33) - Axis 2: (-0.67, 0.66, -0.33) - Axis 3: (0.02, 0.47, 0.88) + Axis 1: (0.32, 0.15, 0.94) + Axis 2: (-0.32, 0.95, -0.04) + Axis 3: (0.89, 0.29, -0.35) Rotation applied: x=-87.1°, y=-75.3°, z=75.0°. diff --git a/950K/text/rot_9.txt b/950K/text/rot_9.txt index 4262f904c7b12419f86170d079c8beff13fcae9d..3409ef5e82cea6a05447c9f1a0283cd49d6edde7 100644 --- a/950K/text/rot_9.txt +++ b/950K/text/rot_9.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (64.33, 63.95, 1.56) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (31.75, 35.97, -4.05) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.45, 0.38, -0.80) - Axis 2: (0.89, 0.13, -0.44) - Axis 3: (0.06, 0.91, 0.40) + Axis 1: (-0.32, 0.76, 0.57) + Axis 2: (0.93, 0.35, 0.05) + Axis 3: (0.16, -0.55, 0.82) Rotation applied: x=149.6°, y=-22.4°, z=101.2°. diff --git a/950K/text/rot_90.txt b/950K/text/rot_90.txt index 5d22162262eee4e06c355fb2b33fc9424c769dd9..2c85816d92984055b9521b6770054ad62ccdec6a 100644 --- a/950K/text/rot_90.txt +++ b/950K/text/rot_90.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-59.37, 48.63, -48.37) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-34.76, 25.95, -20.88) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.53, 0.08, 0.85) - Axis 2: (-0.84, -0.19, -0.51) - Axis 3: (-0.12, 0.98, -0.16) + Axis 1: (-0.26, -0.96, -0.05) + Axis 2: (0.60, -0.20, 0.78) + Axis 3: (0.76, -0.17, -0.63) Rotation applied: x=-84.4°, y=-2.8°, z=90.8°. diff --git a/950K/text/rot_91.txt b/950K/text/rot_91.txt index 9c02da844fe094a24f886c00d342b5a4beff1017..ed4e39132d81d7e30af8eeda570c8a2feefccbad 100644 --- a/950K/text/rot_91.txt +++ b/950K/text/rot_91.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-79.69, 43.28, -2.70) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-42.21, 22.74, 4.36) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.05, 0.01, 1.00) - Axis 2: (0.96, 0.26, -0.05) - Axis 3: (-0.27, 0.96, -0.00) + Axis 1: (-0.17, -0.98, 0.04) + Axis 2: (0.95, -0.15, 0.29) + Axis 3: (-0.28, 0.09, 0.96) Rotation applied: x=-49.5°, y=-6.4°, z=93.2°. diff --git a/950K/text/rot_92.txt b/950K/text/rot_92.txt index f80935af068d8ea684202e226f3c58640b116fbd..46f28b3cae98d7284d8576e65b21b90efebd7973 100644 --- a/950K/text/rot_92.txt +++ b/950K/text/rot_92.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-31.60, 63.42, -56.65) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-21.54, 33.71, -26.78) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.79, 0.05, 0.60) - Axis 2: (0.60, -0.01, 0.80) - Axis 3: (-0.05, -1.00, 0.02) + Axis 1: (-0.32, -0.90, -0.31) + Axis 2: (0.24, -0.39, 0.89) + Axis 3: (0.92, -0.21, -0.34) Rotation applied: x=-105.7°, y=-12.6°, z=85.7°. diff --git a/950K/text/rot_93.txt b/950K/text/rot_93.txt index 48dbef55f581fbcf26dc3c31623251715956aa8d..2770b628c53c54e5a46096361969444275723c8d 100644 --- a/950K/text/rot_93.txt +++ b/950K/text/rot_93.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-85.39, -20.29, -22.95) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-46.89, -8.17, -7.24) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.27, 0.50, 0.82) - Axis 2: (0.65, 0.72, -0.23) - Axis 3: (0.71, -0.47, 0.52) + Axis 1: (-0.36, 0.73, -0.59) + Axis 2: (-0.75, -0.60, -0.28) + Axis 3: (0.56, -0.34, -0.76) Rotation applied: x=-44.9°, y=27.0°, z=131.3°. diff --git a/950K/text/rot_94.txt b/950K/text/rot_94.txt index 0a0b6d571c729b86e935a7ddafcdd524a5abce6d..dc318e77b9bb197385496846f124746732e41be8 100644 --- a/950K/text/rot_94.txt +++ b/950K/text/rot_94.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-31.24, -21.97, -82.29) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-13.19, -16.34, -43.32) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.54, -0.84, 0.09) - Axis 2: (-0.32, -0.10, 0.94) - Axis 3: (0.78, 0.54, 0.32) + Axis 1: (-0.85, -0.51, 0.11) + Axis 2: (0.21, -0.15, 0.97) + Axis 3: (-0.48, 0.85, 0.24) Rotation applied: x=-136.2°, y=6.4°, z=-139.5°. diff --git a/950K/text/rot_95.txt b/950K/text/rot_95.txt index c3ddbe3d0e8d0bd3942be1e0255a6dd81d3cf139..a86c29a4d8ef0a9a53475e9a7de1139f2b628d4b 100644 --- a/950K/text/rot_95.txt +++ b/950K/text/rot_95.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (24.34, -82.94, -27.54) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (13.03, -41.82, -19.98) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.08, -0.40, 0.91) - Axis 2: (0.47, 0.79, 0.39) - Axis 3: (0.88, -0.46, -0.12) + Axis 1: (-0.99, 0.08, -0.07) + Axis 2: (0.08, 0.99, 0.08) + Axis 3: (0.08, 0.07, -0.99) Rotation applied: x=151.8°, y=8.8°, z=-13.7°. diff --git a/950K/text/rot_96.txt b/950K/text/rot_96.txt index 22d2454a94ac25fcd27aa8da5e16dc9161a42f57..60364bb641d6f0ad7dd6dbbe1dd769010f853645 100644 --- a/950K/text/rot_96.txt +++ b/950K/text/rot_96.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-47.25, -64.38, 43.05) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-29.82, -31.61, 20.73) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.81, 0.41, -0.42) - Axis 2: (-0.49, -0.07, 0.87) - Axis 3: (0.32, 0.91, 0.26) + Axis 1: (0.07, 0.80, 0.60) + Axis 2: (0.28, 0.56, -0.78) + Axis 3: (0.96, -0.22, 0.18) Rotation applied: x=62.1°, y=28.6°, z=-111.0°. diff --git a/950K/text/rot_97.txt b/950K/text/rot_97.txt index f1756c51152f439b9ec5683e055693ee892711c0..a9ea9994c6809f05e378632ed0aa793b9f9c6fa6 100644 --- a/950K/text/rot_97.txt +++ b/950K/text/rot_97.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-55.01, -47.08, 54.66) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-24.90, -28.85, 29.42) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.77, 0.63, -0.12) - Axis 2: (0.62, 0.77, 0.10) - Axis 3: (-0.16, -0.00, 0.99) + Axis 1: (0.11, 0.34, 0.93) + Axis 2: (0.85, 0.46, -0.27) + Axis 3: (-0.52, 0.82, -0.24) Rotation applied: x=39.9°, y=-84.1°, z=47.6°. diff --git a/950K/text/rot_98.txt b/950K/text/rot_98.txt index ff0d709679ff66b6f5da93fa2f33ff12d1ec476c..299a80e75f4f36fbb89a0aa9535a242a50d5ee22 100644 --- a/950K/text/rot_98.txt +++ b/950K/text/rot_98.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-9.85, 80.89, 39.87) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-2.93, 45.19, 16.35) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (-0.34, -0.39, 0.86) - Axis 2: (0.59, 0.62, 0.52) - Axis 3: (0.73, -0.68, -0.02) + Axis 1: (-0.92, 0.34, -0.19) + Axis 2: (0.10, 0.67, 0.73) + Axis 3: (0.37, 0.66, -0.66) Rotation applied: x=96.5°, y=11.1°, z=143.8°. diff --git a/950K/text/rot_99.txt b/950K/text/rot_99.txt index 47d5a3c62e39ea63d852297f4860f0af79dc814a..3b514f12fa7dd748b83459a0199d25414497ef7c 100644 --- a/950K/text/rot_99.txt +++ b/950K/text/rot_99.txt @@ -1,16 +1,16 @@ -The nanoparticle spans about 17.9 Å in x, 18.2 Å in y, and 18.2 Å in z, enclosing a volume of 5918.2 ų. -Its center of mass is located at (-11.08, -65.83, -61.43) Å. -The radius of gyration is 7.35 Å. -On average, each Ti atom is coordinated by 5.3 oxygen atoms, and each O atom by 2.5 titanium atoms. -Approximately 76 atoms are located on the surface, with 219 forming the interior. -The convex-hull surface area is 1019.0 Ų, leading to a sphericity of 1.553. -Asphericity β = 1.873, acylindricity γ = 1.270; axis ratios (long:mid:short) ≈ 1.07:1.04:1.00. -Nearest‐neighbour distances span 0.87–13.35 Å (mean 9.79 ± 3.56). -Coordination variance is 2.31. -The mean Ti–O bond length is 2.05 Å (std 0.16 Å), with bonds ranging from 1.74 to 2.40 Å. -The mean O–Ti–O bond angle is 104.5° (std 28.9°), spanning 39.5° to 177.4°. +The nanoparticle spans about 18.2 Å in x, 18.4 Å in y, and 17.8 Å in z, enclosing a volume of 5963.4 ų. +Its center of mass is located at (-3.32, -38.46, -28.77) Å. +The radius of gyration is 7.21 Å. +On average, each Ti atom is coordinated by 5.4 oxygen atoms, and each O atom by 2.4 titanium atoms. +Approximately 70 atoms are located on the surface, with 217 forming the interior. +The convex-hull surface area is 971.6 Ų, leading to a sphericity of 1.637. +Asphericity β = 2.129, acylindricity γ = 1.115; axis ratios (long:mid:short) ≈ 1.08:1.03:1.00. +Nearest‐neighbour distances span 0.86–13.09 Å (mean 9.59 ± 3.49). +Coordination variance is 2.64. +The mean Ti–O bond length is 2.04 Å (std 0.15 Å), with bonds ranging from 1.75 to 2.40 Å. +The mean O–Ti–O bond angle is 105.0° (std 30.5°), spanning 22.6° to 178.6°. The principal axes of the structure (as unit vectors) are: - Axis 1: (0.38, -0.62, 0.69) - Axis 2: (-0.57, 0.43, 0.70) - Axis 3: (0.73, 0.66, 0.18) + Axis 1: (-0.91, -0.40, 0.12) + Axis 2: (-0.07, 0.43, 0.90) + Axis 3: (-0.41, 0.81, -0.42) Rotation applied: x=-98.9°, y=-2.8°, z=-141.0°.